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 2ny6_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 PSXXXXXXGT DATA SEQUENCE AALGcLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3001 E HA 0.000 nan 4.350 nan 0.000 0.291 3001 E C 0.000 176.537 176.600 -0.105 0.000 1.382 3001 E CA 0.000 56.431 56.400 0.052 0.000 0.976 3001 E CB 0.000 29.758 29.700 0.096 0.000 0.812 3002 V N 1.408 121.082 119.914 -0.399 0.000 2.811 3002 V HA 0.241 4.361 4.120 -0.001 0.000 0.302 3002 V C 0.182 176.133 176.094 -0.237 0.000 1.063 3002 V CA 0.214 62.270 62.300 -0.406 0.000 1.088 3002 V CB 1.586 32.956 31.823 -0.756 0.000 0.982 3002 V HN 0.577 nan 8.190 nan 0.000 0.485 3003 Q N 5.467 125.197 119.800 -0.117 0.000 2.333 3003 Q HA 0.519 4.859 4.340 -0.001 0.000 0.265 3003 Q C -1.652 174.334 176.000 -0.023 0.000 0.989 3003 Q CA -0.634 55.154 55.803 -0.026 0.000 0.842 3003 Q CB 1.456 30.192 28.738 -0.004 0.000 1.262 3003 Q HN 0.787 nan 8.270 nan 0.000 0.451 3004 L N 4.543 125.781 121.223 0.024 0.000 2.265 3004 L HA 0.503 4.842 4.340 -0.001 0.000 0.289 3004 L C -0.877 176.012 176.870 0.032 0.000 1.033 3004 L CA -0.973 53.877 54.840 0.017 0.000 0.814 3004 L CB 1.420 43.503 42.059 0.040 0.000 1.203 3004 L HN 0.447 nan 8.230 nan 0.000 0.423 3005 V N 3.527 123.442 119.914 0.002 0.000 2.378 3005 V HA 0.298 4.417 4.120 -0.001 0.000 0.288 3005 V C 0.247 176.353 176.094 0.020 0.000 1.016 3005 V CA -0.709 61.603 62.300 0.020 0.000 0.840 3005 V CB 1.584 33.409 31.823 0.004 0.000 0.994 3005 V HN 0.726 nan 8.190 nan 0.000 0.431 3006 E N 2.132 122.367 120.200 0.059 0.000 2.359 3006 E HA 0.500 4.850 4.350 -0.001 0.000 0.255 3006 E C 0.106 176.747 176.600 0.068 0.000 1.191 3006 E CA -0.461 55.992 56.400 0.087 0.000 0.952 3006 E CB 1.160 30.948 29.700 0.147 0.000 1.152 3006 E HN 0.733 nan 8.360 nan 0.000 0.496 3007 S N -0.690 115.060 115.700 0.082 0.000 2.693 3007 S HA 0.512 4.982 4.470 -0.001 0.000 0.276 3007 S C 0.545 175.169 174.600 0.040 0.000 1.192 3007 S CA -0.633 57.598 58.200 0.051 0.000 0.994 3007 S CB 1.236 64.466 63.200 0.051 0.000 1.012 3007 S HN 0.599 nan 8.310 nan 0.000 0.550 3008 G N -0.119 108.692 108.800 0.019 0.000 2.684 3008 G HA2 0.482 4.442 3.960 -0.001 0.000 0.255 3008 G HA3 0.482 4.442 3.960 -0.001 0.000 0.255 3008 G C 0.250 175.147 174.900 -0.004 0.000 1.219 3008 G CA -0.408 44.694 45.100 0.004 0.000 0.901 3008 G HN 1.221 nan 8.290 nan 0.000 0.548 3009 A N -0.378 122.432 122.820 -0.018 0.000 2.425 3009 A HA 0.518 4.838 4.320 -0.001 0.000 0.242 3009 A C 0.306 177.869 177.584 -0.035 0.000 1.077 3009 A CA -0.044 51.977 52.037 -0.027 0.000 0.781 3009 A CB 0.341 19.318 19.000 -0.039 0.000 1.020 3009 A HN 0.542 nan 8.150 nan 0.000 0.494 3010 E N 0.509 120.685 120.200 -0.041 0.000 2.212 3010 E HA 0.508 4.857 4.350 -0.001 0.000 0.268 3010 E C -1.356 175.231 176.600 -0.022 0.000 0.902 3010 E CA -0.604 55.771 56.400 -0.041 0.000 0.779 3010 E CB 2.028 31.686 29.700 -0.071 0.000 1.172 3010 E HN 0.289 nan 8.360 nan 0.000 0.409 3011 V N 3.656 123.570 119.914 0.001 0.000 2.376 3011 V HA 0.334 4.453 4.120 -0.001 0.000 0.287 3011 V C -0.246 175.895 176.094 0.078 0.000 1.015 3011 V CA -0.800 61.534 62.300 0.055 0.000 0.834 3011 V CB 1.282 33.147 31.823 0.069 0.000 1.001 3011 V HN 0.384 nan 8.190 nan 0.000 0.428 3012 K N 3.528 123.984 120.400 0.093 0.000 2.318 3012 K HA 0.605 4.925 4.320 -0.001 0.000 0.249 3012 K C -0.615 176.032 176.600 0.079 0.000 0.942 3012 K CA -0.930 55.392 56.287 0.059 0.000 0.808 3012 K CB 2.386 34.894 32.500 0.013 0.000 1.189 3012 K HN 0.382 nan 8.250 nan 0.000 0.428 3013 K N 2.003 122.430 120.400 0.045 0.000 2.174 3013 K HA 0.335 4.655 4.320 -0.001 0.000 0.275 3013 K C -2.368 174.241 176.600 0.014 0.000 1.015 3013 K CA -1.970 54.332 56.287 0.025 0.000 0.933 3013 K CB 0.410 32.915 32.500 0.009 0.000 1.025 3013 K HN 0.256 nan 8.250 nan 0.000 0.463 3014 P HA -0.090 nan 4.420 nan 0.000 0.266 3014 P C 0.804 178.104 177.300 -0.001 0.000 1.193 3014 P CA 0.952 64.056 63.100 0.007 0.000 0.770 3014 P CB 0.405 32.106 31.700 0.001 0.000 0.836 3015 G N 1.090 109.889 108.800 -0.002 0.000 2.336 3015 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.233 3015 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.233 3015 G C 0.616 175.506 174.900 -0.016 0.000 1.053 3015 G CA 0.219 45.313 45.100 -0.009 0.000 0.625 3015 G HN 0.612 nan 8.290 nan 0.000 0.511 3016 S N 0.608 116.299 115.700 -0.014 0.000 2.587 3016 S HA 0.546 5.016 4.470 -0.001 0.000 0.260 3016 S C 0.731 175.310 174.600 -0.035 0.000 1.353 3016 S CA 0.555 58.742 58.200 -0.022 0.000 0.995 3016 S CB 1.195 64.386 63.200 -0.016 0.000 0.912 3016 S HN 1.676 nan 8.310 nan 0.000 0.568 3017 S N -0.325 115.346 115.700 -0.048 0.000 2.648 3017 S HA 0.805 5.275 4.470 -0.001 0.000 0.305 3017 S C -0.808 173.740 174.600 -0.087 0.000 1.094 3017 S CA -0.777 57.382 58.200 -0.069 0.000 0.983 3017 S CB 1.637 64.794 63.200 -0.072 0.000 1.101 3017 S HN 0.568 nan 8.310 nan 0.000 0.514 3018 V N 0.570 120.411 119.914 -0.122 0.000 2.925 3018 V HA 0.760 4.880 4.120 -0.001 0.000 0.311 3018 V C -1.475 174.515 176.094 -0.173 0.000 1.104 3018 V CA -0.785 61.428 62.300 -0.146 0.000 0.954 3018 V CB 2.171 33.879 31.823 -0.191 0.000 1.022 3018 V HN 1.092 nan 8.190 nan 0.000 0.427 3019 K N 4.470 124.780 120.400 -0.149 0.000 2.579 3019 K HA 0.701 5.020 4.320 -0.001 0.000 0.250 3019 K C -1.778 174.762 176.600 -0.100 0.000 0.952 3019 K CA -0.432 55.772 56.287 -0.139 0.000 0.857 3019 K CB 1.870 34.305 32.500 -0.108 0.000 1.123 3019 K HN 0.536 nan 8.250 nan 0.000 0.433 3020 V N 3.138 122.948 119.914 -0.174 0.000 2.532 3020 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 3020 V C 0.132 176.240 176.094 0.023 0.000 1.041 3020 V CA -0.425 61.813 62.300 -0.104 0.000 0.926 3020 V CB 1.621 33.314 31.823 -0.217 0.000 0.992 3020 V HN 0.976 nan 8.190 nan 0.000 0.457 3021 S N 2.297 118.081 115.700 0.141 0.000 2.786 3021 S HA 0.712 5.182 4.470 -0.001 0.000 0.307 3021 S C -0.570 174.135 174.600 0.174 0.000 1.121 3021 S CA -0.730 57.522 58.200 0.085 0.000 0.975 3021 S CB 1.930 65.100 63.200 -0.051 0.000 1.220 3021 S HN 0.940 nan 8.310 nan 0.000 0.550 3022 c N 1.544 120.126 118.600 -0.031 0.000 3.199 3022 c HA 0.559 5.128 4.570 -0.001 0.000 0.376 3022 c C -0.875 173.103 174.090 -0.188 0.000 1.023 3022 c CA -0.570 55.726 56.329 -0.055 0.000 1.304 3022 c CB -0.285 42.170 42.510 -0.092 0.000 1.676 3022 c HN 1.036 nan 8.230 nan 0.000 0.553 3023 K N 3.479 123.785 120.400 -0.157 0.000 2.368 3023 K HA 0.644 4.964 4.320 -0.001 0.000 0.282 3023 K C -0.033 176.469 176.600 -0.163 0.000 1.035 3023 K CA 0.362 56.533 56.287 -0.192 0.000 0.973 3023 K CB 0.867 33.285 32.500 -0.136 0.000 0.957 3023 K HN 0.824 nan 8.250 nan 0.000 0.474 3024 A N 3.785 126.482 122.820 -0.204 0.000 2.277 3024 A HA 0.463 4.783 4.320 -0.001 0.000 0.318 3024 A C -0.702 176.822 177.584 -0.101 0.000 1.339 3024 A CA -0.602 51.371 52.037 -0.108 0.000 0.875 3024 A CB 0.672 19.682 19.000 0.017 0.000 1.158 3024 A HN 0.660 nan 8.150 nan 0.000 0.514 3025 S N 0.740 116.388 115.700 -0.087 0.000 2.578 3025 S HA 0.680 5.150 4.470 -0.001 0.000 0.283 3025 S C 0.707 175.264 174.600 -0.073 0.000 1.195 3025 S CA 0.531 58.687 58.200 -0.074 0.000 1.050 3025 S CB 1.270 64.437 63.200 -0.055 0.000 1.012 3025 S HN 2.208 nan 8.310 nan 0.000 0.511 3026 G N 2.328 111.102 108.800 -0.044 0.000 2.473 3026 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.289 3026 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.289 3026 G C -0.471 174.420 174.900 -0.015 0.000 1.084 3026 G CA 0.343 45.428 45.100 -0.025 0.000 1.215 3026 G HN 0.799 nan 8.290 nan 0.000 0.527 3027 D N -1.618 118.801 120.400 0.032 0.000 3.837 3027 D HA 0.217 4.856 4.640 -0.001 0.000 0.357 3027 D C -0.386 176.021 176.300 0.180 0.000 1.590 3027 D CA 0.457 54.524 54.000 0.112 0.000 0.868 3027 D CB -0.550 40.322 40.800 0.121 0.000 1.413 3027 D HN 0.386 nan 8.370 nan 0.000 0.527 3028 T N 1.645 116.394 114.554 0.326 0.000 2.821 3028 T HA 0.261 4.610 4.350 -0.001 0.000 0.307 3028 T C 0.643 175.610 174.700 0.445 0.000 1.034 3028 T CA -0.361 61.935 62.100 0.327 0.000 0.953 3028 T CB 0.324 69.356 68.868 0.274 0.000 0.968 3028 T HN 0.311 nan 8.240 nan 0.000 0.462 3029 F N 4.294 124.363 119.950 0.198 0.000 2.063 3029 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 3029 F C 1.981 177.979 175.800 0.331 0.000 1.109 3029 F CA 1.712 59.856 58.000 0.240 0.000 1.212 3029 F CB -0.212 38.857 39.000 0.114 0.000 0.973 3029 F HN 0.711 nan 8.300 nan 0.000 0.480 3030 I N -1.286 119.431 120.570 0.246 0.000 3.241 3030 I HA -0.091 4.078 4.170 -0.001 0.000 0.280 3030 I C 1.488 177.645 176.117 0.066 0.000 1.320 3030 I CA 0.979 62.336 61.300 0.095 0.000 1.413 3030 I CB -0.541 37.528 38.000 0.115 0.000 1.060 3030 I HN 0.180 nan 8.210 nan 0.000 0.500 3031 R N -0.412 120.143 120.500 0.092 0.000 2.334 3031 R HA 0.237 4.577 4.340 -0.001 0.000 0.216 3031 R C -0.574 175.463 176.300 -0.437 0.000 0.905 3031 R CA 0.020 56.025 56.100 -0.158 0.000 1.064 3031 R CB 0.240 30.429 30.300 -0.185 0.000 1.046 3031 R HN 0.322 nan 8.270 nan 0.000 0.508 3032 Y N -0.032 120.103 120.300 -0.274 0.000 2.528 3032 Y HA 0.280 4.829 4.550 -0.001 0.000 0.335 3032 Y C 0.474 176.005 175.900 -0.614 0.000 1.093 3032 Y CA -1.049 56.744 58.100 -0.511 0.000 1.134 3032 Y CB 1.841 39.913 38.460 -0.648 0.000 1.253 3032 Y HN -0.149 nan 8.280 nan 0.000 0.478 3033 S N 1.095 116.445 115.700 -0.583 0.000 2.503 3033 S HA 0.804 5.274 4.470 -0.001 0.000 0.301 3033 S C -1.364 172.805 174.600 -0.719 0.000 1.087 3033 S CA -0.767 57.171 58.200 -0.436 0.000 1.042 3033 S CB 0.969 64.058 63.200 -0.185 0.000 1.043 3033 S HN 0.343 nan 8.310 nan 0.000 0.489 3034 F N 0.510 120.387 119.950 -0.121 0.000 2.495 3034 F HA 0.632 5.159 4.527 -0.001 0.000 0.327 3034 F C 0.448 176.139 175.800 -0.182 0.000 1.103 3034 F CA -0.531 57.356 58.000 -0.188 0.000 0.949 3034 F CB 2.540 41.414 39.000 -0.210 0.000 1.142 3034 F HN 0.538 nan 8.300 nan 0.000 0.457 3035 T N 1.437 115.905 114.554 -0.144 0.000 2.879 3035 T HA 0.284 4.634 4.350 -0.001 0.000 0.290 3035 T C -1.325 173.210 174.700 -0.275 0.000 0.993 3035 T CA -0.667 61.337 62.100 -0.159 0.000 0.975 3035 T CB 0.647 69.463 68.868 -0.086 0.000 0.981 3035 T HN 0.366 nan 8.240 nan 0.000 0.439 3036 W N 2.334 123.549 121.300 -0.140 0.000 2.351 3036 W HA 0.630 5.290 4.660 -0.000 0.000 0.311 3036 W C -0.408 176.071 176.519 -0.067 0.000 1.168 3036 W CA -0.436 56.885 57.345 -0.040 0.000 1.200 3036 W CB 0.948 30.423 29.460 0.025 0.000 1.221 3036 W HN 0.311 nan 8.180 nan 0.000 0.519 3037 V N 4.470 124.560 119.914 0.294 0.000 2.789 3037 V HA 0.614 4.734 4.120 -0.001 0.000 0.311 3037 V C -0.167 176.140 176.094 0.356 0.000 1.073 3037 V CA -1.276 61.203 62.300 0.297 0.000 0.921 3037 V CB 1.951 33.983 31.823 0.348 0.000 1.009 3037 V HN 0.619 nan 8.190 nan 0.000 0.426 3038 R N 3.163 123.772 120.500 0.182 0.000 2.912 3038 R HA 0.880 5.220 4.340 -0.001 0.000 0.262 3038 R C -1.173 175.163 176.300 0.060 0.000 1.057 3038 R CA -0.974 55.101 56.100 -0.041 0.000 0.981 3038 R CB 2.219 32.144 30.300 -0.624 0.000 1.201 3038 R HN 0.598 nan 8.270 nan 0.000 0.484 3039 Q N 1.200 120.994 119.800 -0.010 0.000 2.296 3039 Q HA 0.465 4.805 4.340 -0.001 0.000 0.254 3039 Q C -1.706 174.314 176.000 0.034 0.000 0.936 3039 Q CA -0.520 55.332 55.803 0.082 0.000 0.834 3039 Q CB 2.242 31.110 28.738 0.217 0.000 1.340 3039 Q HN 0.875 nan 8.270 nan 0.000 0.428 3040 A N 4.850 127.694 122.820 0.041 0.000 2.407 3040 A HA 0.580 4.899 4.320 -0.001 0.000 0.248 3040 A C -2.306 175.323 177.584 0.076 0.000 1.082 3040 A CA -1.060 51.012 52.037 0.059 0.000 0.785 3040 A CB -0.146 18.891 19.000 0.062 0.000 1.020 3040 A HN 0.600 nan 8.150 nan 0.000 0.489 3041 P HA 0.115 nan 4.420 nan 0.000 0.264 3041 P C 1.165 178.514 177.300 0.081 0.000 1.179 3041 P CA 1.956 65.109 63.100 0.088 0.000 0.763 3041 P CB 0.375 32.137 31.700 0.105 0.000 0.806 3042 G N 0.372 109.218 108.800 0.077 0.000 2.216 3042 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.269 3042 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.269 3042 G C 0.274 175.210 174.900 0.061 0.000 0.981 3042 G CA 0.375 45.516 45.100 0.067 0.000 0.658 3042 G HN 0.535 nan 8.290 nan 0.000 0.539 3043 Q N -0.253 119.586 119.800 0.066 0.000 2.252 3043 Q HA 0.687 5.026 4.340 -0.001 0.000 0.256 3043 Q C 0.976 177.018 176.000 0.070 0.000 1.020 3043 Q CA 0.018 55.859 55.803 0.062 0.000 0.913 3043 Q CB 0.876 29.650 28.738 0.060 0.000 1.286 3043 Q HN 0.371 nan 8.270 nan 0.000 0.480 3044 G N -0.347 108.494 108.800 0.069 0.000 2.509 3044 G HA2 0.550 4.509 3.960 -0.001 0.000 0.269 3044 G HA3 0.550 4.509 3.960 -0.001 0.000 0.269 3044 G C -0.593 174.371 174.900 0.107 0.000 1.416 3044 G CA -0.572 44.575 45.100 0.078 0.000 1.052 3044 G HN 0.340 nan 8.290 nan 0.000 0.542 3045 L N -0.241 121.055 121.223 0.123 0.000 2.343 3045 L HA 0.517 4.857 4.340 -0.001 0.000 0.275 3045 L C -0.028 176.957 176.870 0.193 0.000 1.056 3045 L CA -0.385 54.559 54.840 0.174 0.000 0.804 3045 L CB 1.739 43.911 42.059 0.188 0.000 1.203 3045 L HN 0.561 nan 8.230 nan 0.000 0.440 3046 E N 1.948 122.284 120.200 0.226 0.000 2.265 3046 E HA 0.121 4.471 4.350 -0.001 0.000 0.262 3046 E C -1.593 175.207 176.600 0.332 0.000 0.889 3046 E CA -0.761 55.797 56.400 0.264 0.000 0.789 3046 E CB 1.251 31.080 29.700 0.216 0.000 1.221 3046 E HN 0.473 nan 8.360 nan 0.000 0.414 3047 W N 6.838 128.247 121.300 0.182 0.000 2.322 3047 W HA 0.031 4.691 4.660 -0.001 0.000 0.328 3047 W C 0.494 177.123 176.519 0.184 0.000 1.395 3047 W CA 0.400 57.849 57.345 0.174 0.000 1.267 3047 W CB 0.564 30.108 29.460 0.141 0.000 1.259 3047 W HN 0.721 nan 8.180 nan 0.000 0.560 3048 M N 4.248 123.731 119.600 -0.194 0.000 2.557 3048 M HA 0.300 4.779 4.480 -0.001 0.000 0.262 3048 M C 1.129 177.131 176.300 -0.497 0.000 1.168 3048 M CA 1.262 56.456 55.300 -0.178 0.000 1.194 3048 M CB -0.168 32.441 32.600 0.016 0.000 1.311 3048 M HN 0.534 nan 8.290 nan 0.000 0.489 3049 G N 0.100 108.285 108.800 -1.025 0.000 2.340 3049 G HA2 0.538 4.497 3.960 -0.001 0.000 0.299 3049 G HA3 0.538 4.497 3.960 -0.001 0.000 0.299 3049 G C -1.833 172.572 174.900 -0.825 0.000 1.291 3049 G CA -0.795 43.665 45.100 -1.067 0.000 0.841 3049 G HN 0.202 nan 8.290 nan 0.000 0.500 3050 R N -0.518 119.768 120.500 -0.356 0.000 2.536 3050 R HA 0.549 4.888 4.340 -0.001 0.000 0.269 3050 R C -1.885 174.408 176.300 -0.012 0.000 1.113 3050 R CA -0.738 55.339 56.100 -0.037 0.000 0.948 3050 R CB 1.773 32.240 30.300 0.279 0.000 1.237 3050 R HN 0.655 nan 8.270 nan 0.000 0.441 3051 I N 5.692 126.289 120.570 0.044 0.000 2.377 3051 I HA 0.374 4.544 4.170 -0.001 0.000 0.293 3051 I C -0.373 175.778 176.117 0.057 0.000 0.987 3051 I CA -1.026 60.292 61.300 0.031 0.000 1.185 3051 I CB 1.345 39.397 38.000 0.086 0.000 1.341 3051 I HN 0.687 nan 8.210 nan 0.000 0.455 3052 I N 7.763 128.345 120.570 0.021 0.000 2.243 3052 I HA 0.040 4.210 4.170 -0.001 0.000 0.297 3052 I C 1.406 177.512 176.117 -0.019 0.000 1.161 3052 I CA -0.007 61.308 61.300 0.025 0.000 1.298 3052 I CB 0.418 38.404 38.000 -0.024 0.000 1.475 3052 I HN 0.696 nan 8.210 nan 0.000 0.561 3053 T N 4.156 118.719 114.554 0.016 0.000 2.714 3053 T HA -0.281 4.069 4.350 -0.001 0.000 0.268 3053 T C 1.776 176.462 174.700 -0.023 0.000 1.036 3053 T CA 1.684 63.775 62.100 -0.015 0.000 1.148 3053 T CB -0.074 68.723 68.868 -0.117 0.000 0.856 3053 T HN 0.628 nan 8.240 nan 0.000 0.462 3054 I N -0.407 120.128 120.570 -0.059 0.000 2.928 3054 I HA 0.013 4.182 4.170 -0.001 0.000 0.266 3054 I C 0.913 176.978 176.117 -0.086 0.000 1.234 3054 I CA 0.852 62.112 61.300 -0.066 0.000 1.483 3054 I CB 0.150 38.087 38.000 -0.104 0.000 1.097 3054 I HN 0.135 nan 8.210 nan 0.000 0.455 3055 L N -0.051 121.105 121.223 -0.111 0.000 2.731 3055 L HA 0.222 4.561 4.340 -0.001 0.000 0.240 3055 L C 0.540 177.377 176.870 -0.056 0.000 1.120 3055 L CA 0.307 55.089 54.840 -0.097 0.000 0.913 3055 L CB -0.268 41.709 42.059 -0.137 0.000 1.213 3055 L HN 0.090 nan 8.230 nan 0.000 0.515 3056 D N 0.319 120.699 120.400 -0.035 0.000 2.837 3056 D HA -0.146 4.494 4.640 -0.001 0.000 0.230 3056 D C -0.274 175.999 176.300 -0.046 0.000 1.152 3056 D CA 0.542 54.536 54.000 -0.011 0.000 0.736 3056 D CB -0.907 39.901 40.800 0.013 0.000 1.084 3056 D HN 0.063 nan 8.370 nan 0.000 0.429 3057 V N 0.189 120.046 119.914 -0.095 0.000 2.347 3057 V HA 0.702 4.821 4.120 -0.001 0.000 0.280 3057 V C 0.624 176.532 176.094 -0.309 0.000 1.021 3057 V CA -0.500 61.688 62.300 -0.188 0.000 0.847 3057 V CB 1.760 33.470 31.823 -0.188 0.000 0.990 3057 V HN 0.289 nan 8.190 nan 0.000 0.444 3058 A N 4.064 126.656 122.820 -0.380 0.000 2.340 3058 A HA 0.882 5.202 4.320 -0.001 0.000 0.331 3058 A C -0.793 176.268 177.584 -0.870 0.000 1.140 3058 A CA -0.507 51.218 52.037 -0.521 0.000 0.801 3058 A CB 0.771 19.529 19.000 -0.403 0.000 1.234 3058 A HN 0.960 nan 8.150 nan 0.000 0.469 3059 H N -0.806 117.949 119.070 -0.526 0.000 2.747 3059 H HA 0.651 5.207 4.556 -0.001 0.000 0.371 3059 H C -1.617 173.416 175.328 -0.492 0.000 1.161 3059 H CA -0.179 55.645 56.048 -0.374 0.000 1.167 3059 H CB 1.672 31.438 29.762 0.007 0.000 1.732 3059 H HN 0.659 nan 8.280 nan 0.000 0.544 3060 Y N -0.426 120.024 120.300 0.249 0.000 2.576 3060 Y HA 0.558 5.108 4.550 -0.001 0.000 0.346 3060 Y C 0.016 176.049 175.900 0.221 0.000 1.018 3060 Y CA -1.560 56.597 58.100 0.096 0.000 1.050 3060 Y CB 1.389 39.855 38.460 0.010 0.000 1.280 3060 Y HN 0.769 nan 8.280 nan 0.000 0.474 3061 A N 2.332 125.344 122.820 0.320 0.000 2.540 3061 A HA 0.176 4.495 4.320 -0.001 0.000 0.239 3061 A C -1.866 175.760 177.584 0.069 0.000 1.061 3061 A CA -0.838 51.338 52.037 0.232 0.000 0.758 3061 A CB -0.250 18.738 19.000 -0.019 0.000 0.991 3061 A HN 0.640 nan 8.150 nan 0.000 0.502 3062 P HA -0.101 nan 4.420 nan 0.000 0.226 3062 P C 0.541 177.890 177.300 0.081 0.000 1.153 3062 P CA 1.774 64.940 63.100 0.111 0.000 0.777 3062 P CB -0.086 31.701 31.700 0.143 0.000 0.794 3063 H N -2.731 116.413 119.070 0.123 0.000 2.517 3063 H HA 0.323 4.879 4.556 -0.001 0.000 0.282 3063 H C 1.116 176.489 175.328 0.076 0.000 1.023 3063 H CA 0.058 56.161 56.048 0.091 0.000 1.169 3063 H CB -0.967 28.850 29.762 0.091 0.000 1.454 3063 H HN 0.070 nan 8.280 nan 0.000 0.556 3064 L N -1.192 119.911 121.223 -0.199 0.000 2.685 3064 L HA 0.166 4.505 4.340 -0.001 0.000 0.235 3064 L C 0.551 177.363 176.870 -0.096 0.000 1.070 3064 L CA -0.383 54.395 54.840 -0.105 0.000 0.888 3064 L CB 0.056 42.020 42.059 -0.157 0.000 1.203 3064 L HN 0.114 nan 8.230 nan 0.000 0.499 3065 Q N 1.251 121.001 119.800 -0.083 0.000 3.089 3065 Q HA -0.006 4.334 4.340 -0.001 0.000 0.398 3065 Q C 1.216 177.156 176.000 -0.099 0.000 1.125 3065 Q CA 1.814 57.566 55.803 -0.085 0.000 1.180 3065 Q CB 0.109 28.854 28.738 0.012 0.000 1.134 3065 Q HN 0.441 nan 8.270 nan 0.000 0.478 3066 G N 3.439 112.145 108.800 -0.157 0.000 2.299 3066 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.237 3066 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.237 3066 G C 0.525 175.344 174.900 -0.134 0.000 1.027 3066 G CA 0.519 45.549 45.100 -0.116 0.000 0.619 3066 G HN 0.784 nan 8.290 nan 0.000 0.513 3067 R N -0.519 119.891 120.500 -0.150 0.000 2.565 3067 R HA 0.662 5.002 4.340 -0.001 0.000 0.347 3067 R C -0.047 176.155 176.300 -0.163 0.000 1.010 3067 R CA 0.359 56.384 56.100 -0.126 0.000 1.126 3067 R CB 0.753 31.012 30.300 -0.069 0.000 1.331 3067 R HN 0.790 nan 8.270 nan 0.000 0.552 3068 V N 0.884 120.635 119.914 -0.272 0.000 2.588 3068 V HA 0.564 4.684 4.120 -0.001 0.000 0.304 3068 V C -1.412 174.399 176.094 -0.472 0.000 1.042 3068 V CA -0.237 61.881 62.300 -0.303 0.000 0.877 3068 V CB 2.320 33.991 31.823 -0.252 0.000 0.996 3068 V HN 0.316 nan 8.190 nan 0.000 0.425 3069 T N 7.804 122.211 114.554 -0.245 0.000 2.881 3069 T HA 0.635 4.984 4.350 -0.001 0.000 0.290 3069 T C -0.734 174.003 174.700 0.062 0.000 1.000 3069 T CA -0.173 61.865 62.100 -0.102 0.000 0.978 3069 T CB 1.287 70.106 68.868 -0.081 0.000 0.997 3069 T HN 0.545 nan 8.240 nan 0.000 0.443 3070 I N 3.306 124.045 120.570 0.281 0.000 2.433 3070 I HA 0.594 4.763 4.170 -0.001 0.000 0.292 3070 I C 0.357 176.594 176.117 0.200 0.000 1.001 3070 I CA -0.622 60.804 61.300 0.211 0.000 1.119 3070 I CB 2.150 40.310 38.000 0.266 0.000 1.289 3070 I HN 0.734 nan 8.210 nan 0.000 0.438 3071 T N 2.080 116.771 114.554 0.229 0.000 2.841 3071 T HA 0.904 5.253 4.350 -0.001 0.000 0.296 3071 T C -0.976 173.911 174.700 0.310 0.000 1.166 3071 T CA -1.006 61.232 62.100 0.229 0.000 1.007 3071 T CB 2.266 71.240 68.868 0.176 0.000 1.253 3071 T HN 0.730 nan 8.240 nan 0.000 0.511 3072 A N 1.118 124.104 122.820 0.278 0.000 2.456 3072 A HA 0.589 4.908 4.320 -0.001 0.000 0.288 3072 A C -1.158 176.597 177.584 0.285 0.000 1.042 3072 A CA -0.705 51.512 52.037 0.301 0.000 0.738 3072 A CB 1.321 20.494 19.000 0.288 0.000 1.266 3072 A HN 0.900 nan 8.150 nan 0.000 0.407 3073 D N 2.987 123.535 120.400 0.247 0.000 2.411 3073 D HA 0.184 4.824 4.640 -0.001 0.000 0.225 3073 D C 0.656 176.984 176.300 0.047 0.000 1.156 3073 D CA -0.154 53.937 54.000 0.151 0.000 0.874 3073 D CB 0.802 41.701 40.800 0.164 0.000 1.034 3073 D HN 0.548 nan 8.370 nan 0.000 0.502 3074 K N 1.069 121.552 120.400 0.138 0.000 2.280 3074 K HA -0.108 4.212 4.320 -0.001 0.000 0.202 3074 K C 1.805 178.397 176.600 -0.014 0.000 1.047 3074 K CA 0.945 57.323 56.287 0.151 0.000 0.942 3074 K CB 0.123 32.749 32.500 0.209 0.000 0.739 3074 K HN 0.344 nan 8.250 nan 0.000 0.457 3075 S N -0.182 115.504 115.700 -0.023 0.000 2.603 3075 S HA -0.028 4.442 4.470 -0.001 0.000 0.220 3075 S C 1.227 175.774 174.600 -0.089 0.000 0.967 3075 S CA 0.846 59.024 58.200 -0.037 0.000 0.920 3075 S CB 0.005 63.201 63.200 -0.008 0.000 0.773 3075 S HN 0.283 nan 8.310 nan 0.000 0.529 3076 T N -3.134 111.319 114.554 -0.168 0.000 3.488 3076 T HA 0.322 4.671 4.350 -0.001 0.000 0.312 3076 T C 0.239 174.698 174.700 -0.403 0.000 0.931 3076 T CA 0.216 62.191 62.100 -0.208 0.000 0.982 3076 T CB -0.607 68.185 68.868 -0.127 0.000 1.198 3076 T HN 0.343 nan 8.240 nan 0.000 0.545 3077 S N 0.827 116.097 115.700 -0.716 0.000 3.549 3077 S HA -0.155 4.315 4.470 -0.001 0.000 0.366 3077 S C 0.277 174.170 174.600 -1.179 0.000 1.012 3077 S CA 0.966 58.258 58.200 -1.512 0.000 1.141 3077 S CB -2.376 60.320 63.200 -0.840 0.000 0.910 3077 S HN 0.852 nan 8.310 nan 0.000 0.471 3078 T N 1.104 115.184 114.554 -0.791 0.000 2.856 3078 T HA 0.643 4.993 4.350 -0.001 0.000 0.283 3078 T C 0.217 174.646 174.700 -0.452 0.000 1.008 3078 T CA -0.617 61.156 62.100 -0.544 0.000 0.997 3078 T CB 1.910 70.497 68.868 -0.468 0.000 0.992 3078 T HN 0.128 nan 8.240 nan 0.000 0.454 3079 V N 2.542 122.189 119.914 -0.446 0.000 2.815 3079 V HA 0.605 4.724 4.120 -0.001 0.000 0.314 3079 V C -1.392 174.561 176.094 -0.234 0.000 1.064 3079 V CA -0.907 61.261 62.300 -0.219 0.000 0.952 3079 V CB 1.528 33.275 31.823 -0.126 0.000 1.020 3079 V HN 0.818 nan 8.190 nan 0.000 0.439 3080 Y N 2.864 123.323 120.300 0.265 0.000 2.477 3080 Y HA 0.722 5.272 4.550 -0.000 0.000 0.347 3080 Y C -0.486 175.320 175.900 -0.156 0.000 0.981 3080 Y CA -0.807 57.342 58.100 0.082 0.000 1.033 3080 Y CB 2.010 40.472 38.460 0.003 0.000 1.245 3080 Y HN 0.523 nan 8.280 nan 0.000 0.455 3081 L N 3.019 123.963 121.223 -0.466 0.000 2.333 3081 L HA 0.574 4.914 4.340 -0.001 0.000 0.280 3081 L C -0.827 175.799 176.870 -0.407 0.000 1.004 3081 L CA -0.456 53.913 54.840 -0.785 0.000 0.820 3081 L CB 1.642 42.687 42.059 -1.691 0.000 1.247 3081 L HN 0.724 nan 8.230 nan 0.000 0.416 3082 E N 5.187 125.229 120.200 -0.264 0.000 2.155 3082 E HA 0.354 4.704 4.350 -0.001 0.000 0.264 3082 E C -1.713 174.774 176.600 -0.188 0.000 0.886 3082 E CA -0.552 55.726 56.400 -0.203 0.000 0.752 3082 E CB 1.389 31.001 29.700 -0.147 0.000 1.133 3082 E HN 0.692 nan 8.360 nan 0.000 0.414 3083 L N 5.169 126.281 121.223 -0.186 0.000 2.287 3083 L HA 0.507 4.847 4.340 -0.001 0.000 0.287 3083 L C -0.217 176.588 176.870 -0.108 0.000 1.022 3083 L CA -0.509 54.250 54.840 -0.134 0.000 0.814 3083 L CB 0.900 42.886 42.059 -0.122 0.000 1.217 3083 L HN 0.545 nan 8.230 nan 0.000 0.420 3084 R N 2.734 123.180 120.500 -0.089 0.000 2.674 3084 R HA 0.322 4.661 4.340 -0.001 0.000 0.266 3084 R C -0.019 176.254 176.300 -0.046 0.000 1.016 3084 R CA -0.738 55.319 56.100 -0.071 0.000 1.062 3084 R CB 0.692 30.947 30.300 -0.075 0.000 1.142 3084 R HN 0.638 nan 8.270 nan 0.000 0.517 3085 N N 0.584 119.262 118.700 -0.036 0.000 2.669 3085 N HA -0.214 4.526 4.740 -0.001 0.000 0.266 3085 N C -0.929 174.577 175.510 -0.008 0.000 1.024 3085 N CA -0.059 52.979 53.050 -0.020 0.000 0.766 3085 N CB -1.024 37.453 38.487 -0.016 0.000 0.898 3085 N HN 0.336 nan 8.380 nan 0.000 0.548 3086 L N 0.443 121.660 121.223 -0.010 0.000 2.483 3086 L HA 0.173 4.513 4.340 -0.001 0.000 0.276 3086 L C 1.238 178.121 176.870 0.022 0.000 1.213 3086 L CA 0.393 55.237 54.840 0.007 0.000 0.843 3086 L CB 0.415 42.472 42.059 -0.004 0.000 1.107 3086 L HN 0.286 nan 8.230 nan 0.000 0.487 3087 R N 0.504 121.030 120.500 0.043 0.000 2.892 3087 R HA 0.315 4.655 4.340 -0.001 0.000 0.265 3087 R C 0.982 177.317 176.300 0.058 0.000 1.025 3087 R CA -0.319 55.807 56.100 0.044 0.000 0.982 3087 R CB 1.558 31.886 30.300 0.047 0.000 1.185 3087 R HN 0.733 nan 8.270 nan 0.000 0.484 3088 S N 0.340 116.069 115.700 0.048 0.000 2.368 3088 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 3088 S C 1.129 175.777 174.600 0.079 0.000 1.030 3088 S CA 1.650 59.884 58.200 0.058 0.000 0.999 3088 S CB -0.429 62.790 63.200 0.032 0.000 0.844 3088 S HN 0.773 nan 8.310 nan 0.000 0.459 3089 D N 1.295 121.737 120.400 0.070 0.000 2.392 3089 D HA -0.075 4.565 4.640 -0.001 0.000 0.228 3089 D C 0.333 176.698 176.300 0.107 0.000 1.003 3089 D CA 0.553 54.599 54.000 0.078 0.000 0.917 3089 D CB -0.368 40.467 40.800 0.059 0.000 0.890 3089 D HN 0.331 nan 8.370 nan 0.000 0.532 3090 D N 0.766 121.243 120.400 0.129 0.000 2.349 3090 D HA -0.019 4.621 4.640 -0.001 0.000 0.215 3090 D C 0.168 176.627 176.300 0.265 0.000 1.016 3090 D CA 0.302 54.420 54.000 0.197 0.000 0.870 3090 D CB 0.079 40.985 40.800 0.177 0.000 0.917 3090 D HN 0.059 nan 8.370 nan 0.000 0.524 3091 T N 1.594 116.266 114.554 0.197 0.000 2.792 3091 T HA 0.380 4.730 4.350 -0.001 0.000 0.286 3091 T C 0.270 175.100 174.700 0.217 0.000 0.970 3091 T CA 0.141 62.369 62.100 0.212 0.000 1.187 3091 T CB 0.563 69.539 68.868 0.181 0.000 0.915 3091 T HN 0.126 nan 8.240 nan 0.000 0.529 3092 A N 3.379 126.379 122.820 0.301 0.000 2.493 3092 A HA 0.687 5.007 4.320 -0.001 0.000 0.300 3092 A C -1.149 176.550 177.584 0.190 0.000 1.152 3092 A CA -0.733 51.395 52.037 0.150 0.000 0.643 3092 A CB 0.940 19.888 19.000 -0.087 0.000 1.316 3092 A HN 0.519 nan 8.150 nan 0.000 0.469 3093 V N 1.218 121.142 119.914 0.016 0.000 2.383 3093 V HA 0.367 4.486 4.120 -0.001 0.000 0.275 3093 V C -1.221 174.783 176.094 -0.150 0.000 1.036 3093 V CA 0.026 62.292 62.300 -0.057 0.000 0.889 3093 V CB 0.343 31.997 31.823 -0.282 0.000 0.985 3093 V HN 0.620 nan 8.190 nan 0.000 0.459 3094 Y N 4.999 125.231 120.300 -0.113 0.000 2.341 3094 Y HA 0.515 5.065 4.550 -0.001 0.000 0.340 3094 Y C 0.002 175.967 175.900 0.108 0.000 0.997 3094 Y CA -0.475 57.673 58.100 0.080 0.000 1.149 3094 Y CB 0.863 39.415 38.460 0.153 0.000 1.171 3094 Y HN 0.476 nan 8.280 nan 0.000 0.494 3095 F N 2.087 122.297 119.950 0.434 0.000 2.440 3095 F HA 0.528 5.054 4.527 -0.001 0.000 0.328 3095 F C 0.058 175.900 175.800 0.070 0.000 1.070 3095 F CA -1.169 57.017 58.000 0.310 0.000 1.011 3095 F CB 1.206 40.434 39.000 0.380 0.000 1.226 3095 F HN 0.405 nan 8.300 nan 0.000 0.491 3096 c N 2.749 121.345 118.600 -0.006 0.000 2.369 3096 c HA 0.942 5.512 4.570 -0.001 0.000 0.322 3096 c C -0.602 173.229 174.090 -0.431 0.000 1.258 3096 c CA -0.245 55.649 56.329 -0.725 0.000 1.487 3096 c CB -0.742 41.212 42.510 -0.928 0.000 2.165 3096 c HN 0.948 nan 8.230 nan 0.000 0.483 3097 A N 4.093 126.570 122.820 -0.572 0.000 2.515 3097 A HA 1.022 5.342 4.320 -0.001 0.000 0.296 3097 A C -0.356 176.978 177.584 -0.417 0.000 1.094 3097 A CA 0.026 51.653 52.037 -0.684 0.000 0.718 3097 A CB 1.682 19.789 19.000 -1.489 0.000 1.307 3097 A HN 1.937 nan 8.150 nan 0.000 0.408 3098 G N -0.839 107.748 108.800 -0.356 0.000 2.742 3098 G HA2 0.639 4.599 3.960 -0.001 0.000 0.296 3098 G HA3 0.639 4.599 3.960 -0.001 0.000 0.296 3098 G C -1.776 173.046 174.900 -0.130 0.000 1.436 3098 G CA -0.107 44.777 45.100 -0.360 0.000 0.928 3098 G HN 1.614 nan 8.290 nan 0.000 0.520 3099 V N 1.324 121.111 119.914 -0.213 0.000 2.960 3099 V HA 0.770 4.890 4.120 -0.001 0.000 0.315 3099 V C -1.095 174.845 176.094 -0.257 0.000 1.087 3099 V CA -1.140 61.073 62.300 -0.145 0.000 0.982 3099 V CB 1.922 33.454 31.823 -0.486 0.000 1.039 3099 V HN 0.821 nan 8.190 nan 0.000 0.437 3100 Y N 3.075 123.111 120.300 -0.441 0.000 2.319 3100 Y HA 0.398 4.948 4.550 -0.001 0.000 0.328 3100 Y C 1.045 176.582 175.900 -0.605 0.000 1.133 3100 Y CA 0.260 57.831 58.100 -0.882 0.000 1.265 3100 Y CB 1.358 39.422 38.460 -0.659 0.000 1.218 3100 Y HN 0.747 nan 8.280 nan 0.000 0.508 3101 E N 3.765 123.253 120.200 -1.187 0.000 2.562 3101 E HA 0.287 4.637 4.350 -0.001 0.000 0.214 3101 E C 0.373 176.444 176.600 -0.881 0.000 0.979 3101 E CA 0.543 56.354 56.400 -0.981 0.000 1.002 3101 E CB 0.796 29.761 29.700 -1.224 0.000 1.048 3101 E HN 0.973 nan 8.360 nan 0.000 0.488 3102 G N 1.718 109.871 108.800 -1.078 0.000 2.371 3102 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.663 3102 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.663 3102 G C -0.870 173.793 174.900 -0.394 0.000 1.311 3102 G CA -0.782 44.009 45.100 -0.514 0.000 0.985 3102 G HN 0.060 nan 8.290 nan 0.000 0.566 3103 E N 0.745 120.882 120.200 -0.105 0.000 2.323 3103 E HA 0.401 4.750 4.350 -0.001 0.000 0.313 3103 E C 1.794 178.388 176.600 -0.010 0.000 1.236 3103 E CA 0.627 57.015 56.400 -0.020 0.000 1.333 3103 E CB -0.435 29.285 29.700 0.033 0.000 1.138 3103 E HN 0.889 nan 8.360 nan 0.000 0.492 3104 A N 3.448 126.256 122.820 -0.021 0.000 1.873 3104 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 3104 A C 1.782 179.386 177.584 0.034 0.000 1.193 3104 A CA 1.932 54.016 52.037 0.079 0.000 0.629 3104 A CB -0.392 18.697 19.000 0.148 0.000 0.826 3104 A HN 0.775 nan 8.150 nan 0.000 0.447 3105 D N -0.554 119.863 120.400 0.028 0.000 2.393 3105 D HA -0.167 4.473 4.640 -0.001 0.000 0.220 3105 D C 0.413 176.725 176.300 0.020 0.000 0.974 3105 D CA 1.161 55.175 54.000 0.024 0.000 0.931 3105 D CB -0.265 40.559 40.800 0.039 0.000 0.889 3105 D HN 0.496 nan 8.370 nan 0.000 0.512 3106 E N -0.624 119.589 120.200 0.021 0.000 2.685 3106 E HA 0.273 4.623 4.350 -0.001 0.000 0.208 3106 E C 1.134 177.744 176.600 0.017 0.000 0.996 3106 E CA 0.179 56.590 56.400 0.019 0.000 1.054 3106 E CB 0.826 30.540 29.700 0.023 0.000 1.075 3106 E HN 0.460 nan 8.360 nan 0.000 0.460 3107 G N 2.016 110.825 108.800 0.015 0.000 2.217 3107 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.246 3107 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.246 3107 G C 0.296 175.221 174.900 0.041 0.000 0.990 3107 G CA 0.288 45.396 45.100 0.014 0.000 0.627 3107 G HN 0.320 nan 8.290 nan 0.000 0.522 3108 E N -0.229 120.001 120.200 0.050 0.000 2.229 3108 E HA 0.608 4.958 4.350 -0.001 0.000 0.283 3108 E C -1.340 175.325 176.600 0.109 0.000 1.030 3108 E CA -0.852 55.578 56.400 0.049 0.000 0.836 3108 E CB 0.434 30.138 29.700 0.006 0.000 1.068 3108 E HN 0.312 nan 8.360 nan 0.000 0.401 3109 Y N 3.938 124.180 120.300 -0.095 0.000 2.294 3109 Y HA 0.104 4.654 4.550 -0.001 0.000 0.329 3109 Y C -0.397 175.441 175.900 -0.102 0.000 1.135 3109 Y CA -0.628 57.399 58.100 -0.122 0.000 1.213 3109 Y CB 1.244 39.642 38.460 -0.103 0.000 1.141 3109 Y HN 0.603 nan 8.280 nan 0.000 0.446 3110 D N 1.917 122.098 120.400 -0.365 0.000 2.178 3110 D HA -0.148 4.492 4.640 -0.001 0.000 0.202 3110 D C 0.506 176.698 176.300 -0.181 0.000 0.974 3110 D CA 1.560 55.429 54.000 -0.219 0.000 0.841 3110 D CB 0.000 40.663 40.800 -0.228 0.000 0.953 3110 D HN 0.755 nan 8.370 nan 0.000 0.478 3111 N N 0.300 118.812 118.700 -0.313 0.000 2.754 3111 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 3111 N C -1.105 174.302 175.510 -0.171 0.000 1.093 3111 N CA -0.213 52.753 53.050 -0.140 0.000 0.699 3111 N CB -0.747 37.762 38.487 0.036 0.000 1.016 3111 N HN 0.133 nan 8.380 nan 0.000 0.552 3112 N N -0.001 118.517 118.700 -0.304 0.000 2.412 3112 N HA 0.026 4.765 4.740 -0.001 0.000 0.254 3112 N C 1.151 176.440 175.510 -0.368 0.000 1.232 3112 N CA 1.127 53.952 53.050 -0.375 0.000 0.880 3112 N CB 0.839 38.830 38.487 -0.827 0.000 1.076 3112 N HN 0.433 nan 8.380 nan 0.000 0.458 3113 G N 1.008 109.695 108.800 -0.189 0.000 3.453 3113 G HA2 0.195 4.154 3.960 -0.001 0.000 0.263 3113 G HA3 0.195 4.154 3.960 -0.001 0.000 0.263 3113 G C 0.131 175.032 174.900 0.002 0.000 1.060 3113 G CA -0.331 44.715 45.100 -0.091 0.000 0.793 3113 G HN 0.508 nan 8.290 nan 0.000 0.532 3114 F N -0.720 119.219 119.950 -0.019 0.000 2.364 3114 F HA 0.824 5.351 4.527 -0.001 0.000 0.316 3114 F C -0.332 175.468 175.800 -0.000 0.000 1.133 3114 F CA -2.220 55.788 58.000 0.012 0.000 1.051 3114 F CB 0.845 39.852 39.000 0.012 0.000 1.342 3114 F HN -0.242 nan 8.300 nan 0.000 0.507 3115 L N 1.212 122.575 121.223 0.233 0.000 2.518 3115 L HA 0.364 4.703 4.340 -0.001 0.000 0.262 3115 L C 0.569 177.568 176.870 0.214 0.000 0.982 3115 L CA -0.402 54.443 54.840 0.007 0.000 0.873 3115 L CB 1.760 43.701 42.059 -0.196 0.000 1.198 3115 L HN 0.863 nan 8.230 nan 0.000 0.427 3116 K N 1.032 121.494 120.400 0.104 0.000 2.166 3116 K HA 0.136 4.456 4.320 -0.001 0.000 0.201 3116 K C 0.302 176.864 176.600 -0.063 0.000 1.052 3116 K CA 0.506 56.822 56.287 0.048 0.000 0.969 3116 K CB 0.431 32.869 32.500 -0.102 0.000 0.761 3116 K HN 0.481 nan 8.250 nan 0.000 0.459 3117 H N -0.773 118.358 119.070 0.101 0.000 2.459 3117 H HA 0.130 4.685 4.556 -0.001 0.000 0.332 3117 H C -1.079 174.206 175.328 -0.072 0.000 1.094 3117 H CA -0.492 55.626 56.048 0.117 0.000 1.224 3117 H CB 0.687 30.483 29.762 0.056 0.000 1.449 3117 H HN 0.097 nan 8.280 nan 0.000 0.484 3118 W N 0.669 122.026 121.300 0.094 0.000 2.820 3118 W HA 0.519 5.178 4.660 -0.001 0.000 0.350 3118 W C 0.578 177.143 176.519 0.077 0.000 1.116 3118 W CA -0.790 56.580 57.345 0.042 0.000 1.146 3118 W CB 1.123 30.549 29.460 -0.056 0.000 1.433 3118 W HN 0.660 nan 8.180 nan 0.000 0.561 3119 G N 0.580 109.571 108.800 0.318 0.000 2.511 3119 G HA2 0.320 4.280 3.960 -0.001 0.000 0.316 3119 G HA3 0.320 4.280 3.960 -0.001 0.000 0.316 3119 G C 0.476 175.602 174.900 0.377 0.000 1.210 3119 G CA -0.459 44.798 45.100 0.262 0.000 0.969 3119 G HN 0.475 nan 8.290 nan 0.000 0.492 3120 Q N -0.281 119.685 119.800 0.276 0.000 2.436 3120 Q HA 0.220 4.560 4.340 -0.001 0.000 0.209 3120 Q C 0.811 177.019 176.000 0.345 0.000 0.965 3120 Q CA 1.014 56.981 55.803 0.273 0.000 0.910 3120 Q CB -0.337 28.496 28.738 0.159 0.000 0.980 3120 Q HN 1.838 nan 8.270 nan 0.000 0.491 3121 G N -0.040 108.949 108.800 0.315 0.000 2.697 3121 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.686 3121 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.686 3121 G C -1.011 173.870 174.900 -0.031 0.000 1.179 3121 G CA -0.304 44.753 45.100 -0.070 0.000 0.765 3121 G HN 0.185 nan 8.290 nan 0.000 0.649 3122 T N 1.503 116.026 114.554 -0.052 0.000 2.841 3122 T HA 0.536 4.886 4.350 -0.001 0.000 0.285 3122 T C -0.051 174.664 174.700 0.025 0.000 0.991 3122 T CA -0.436 61.681 62.100 0.028 0.000 0.966 3122 T CB 1.605 70.532 68.868 0.099 0.000 0.962 3122 T HN 1.034 nan 8.240 nan 0.000 0.438 3123 L N 5.337 126.566 121.223 0.009 0.000 2.313 3123 L HA 0.596 4.936 4.340 -0.001 0.000 0.282 3123 L C -0.869 176.022 176.870 0.035 0.000 1.092 3123 L CA -0.007 54.852 54.840 0.032 0.000 0.831 3123 L CB 0.513 42.572 42.059 0.000 0.000 1.159 3123 L HN 0.417 nan 8.230 nan 0.000 0.442 3124 V N 4.547 124.515 119.914 0.090 0.000 2.378 3124 V HA 0.438 4.558 4.120 -0.001 0.000 0.288 3124 V C -0.101 176.048 176.094 0.093 0.000 1.016 3124 V CA -0.477 61.829 62.300 0.010 0.000 0.840 3124 V CB 1.654 33.342 31.823 -0.225 0.000 0.994 3124 V HN 0.848 nan 8.190 nan 0.000 0.431 3125 T N 4.706 119.307 114.554 0.078 0.000 2.758 3125 T HA 0.557 4.907 4.350 -0.001 0.000 0.285 3125 T C -0.274 174.536 174.700 0.183 0.000 0.981 3125 T CA -0.419 61.771 62.100 0.151 0.000 0.965 3125 T CB 1.480 70.425 68.868 0.127 0.000 0.927 3125 T HN 0.322 nan 8.240 nan 0.000 0.448 3126 V N 3.093 123.118 119.914 0.185 0.000 2.334 3126 V HA 0.800 4.919 4.120 -0.001 0.000 0.281 3126 V C 0.022 176.200 176.094 0.139 0.000 1.016 3126 V CA -0.545 61.840 62.300 0.143 0.000 0.832 3126 V CB 1.012 32.893 31.823 0.096 0.000 0.999 3126 V HN 0.968 nan 8.190 nan 0.000 0.439 3127 S N 2.770 118.540 115.700 0.116 0.000 2.558 3127 S HA 0.345 4.814 4.470 -0.001 0.000 0.277 3127 S C 0.836 175.364 174.600 -0.121 0.000 1.143 3127 S CA 0.105 58.297 58.200 -0.013 0.000 0.865 3127 S CB 2.068 65.243 63.200 -0.041 0.000 1.102 3127 S HN 0.572 nan 8.310 nan 0.000 0.454 3128 S N 2.138 117.739 115.700 -0.165 0.000 2.383 3128 S HA 0.082 4.552 4.470 -0.001 0.000 0.229 3128 S C 1.319 175.755 174.600 -0.274 0.000 1.030 3128 S CA 1.008 59.107 58.200 -0.169 0.000 1.002 3128 S CB -0.850 62.266 63.200 -0.141 0.000 0.829 3128 S HN 1.253 nan 8.310 nan 0.000 0.467 3129 A N 1.743 124.256 122.820 -0.512 0.000 2.586 3129 A HA 0.314 4.633 4.320 -0.001 0.000 0.231 3129 A C 0.467 177.728 177.584 -0.538 0.000 1.055 3129 A CA 0.172 51.788 52.037 -0.701 0.000 0.756 3129 A CB 0.074 18.282 19.000 -1.320 0.000 0.988 3129 A HN 0.284 nan 8.150 nan 0.000 0.509 3130 S N 0.243 115.817 115.700 -0.209 0.000 2.501 3130 S HA 0.461 4.931 4.470 -0.001 0.000 0.301 3130 S C 0.214 174.972 174.600 0.263 0.000 1.096 3130 S CA -0.451 57.782 58.200 0.055 0.000 1.063 3130 S CB 1.364 64.585 63.200 0.035 0.000 1.042 3130 S HN 0.799 nan 8.310 nan 0.000 0.494 3131 T N 3.892 118.669 114.554 0.372 0.000 2.849 3131 T HA 0.114 4.464 4.350 -0.001 0.000 0.289 3131 T C 0.060 174.930 174.700 0.282 0.000 1.010 3131 T CA 0.674 63.006 62.100 0.387 0.000 1.161 3131 T CB -0.539 68.475 68.868 0.244 0.000 0.989 3131 T HN 0.669 nan 8.240 nan 0.000 0.523 3132 K N 1.427 122.017 120.400 0.316 0.000 2.557 3132 K HA 0.629 4.949 4.320 -0.001 0.000 0.261 3132 K C -0.193 176.501 176.600 0.157 0.000 0.932 3132 K CA -1.136 55.273 56.287 0.204 0.000 0.829 3132 K CB 1.142 33.727 32.500 0.142 0.000 1.358 3132 K HN 0.522 nan 8.250 nan 0.000 0.430 3133 G N 2.160 111.032 108.800 0.120 0.000 2.539 3133 G HA2 0.474 4.433 3.960 -0.001 0.000 0.258 3133 G HA3 0.474 4.433 3.960 -0.001 0.000 0.258 3133 G C -2.374 172.517 174.900 -0.014 0.000 1.202 3133 G CA -1.343 43.777 45.100 0.034 0.000 0.851 3133 G HN 0.539 nan 8.290 nan 0.000 0.556 3134 P HA 0.290 nan 4.420 nan 0.000 0.282 3134 P C -0.474 176.764 177.300 -0.104 0.000 1.259 3134 P CA -0.496 62.583 63.100 -0.035 0.000 0.826 3134 P CB 1.541 33.157 31.700 -0.141 0.000 1.064 3135 S N 0.267 115.883 115.700 -0.141 0.000 2.537 3135 S HA 0.349 4.819 4.470 -0.001 0.000 0.275 3135 S C 0.027 174.289 174.600 -0.563 0.000 1.272 3135 S CA -0.554 57.428 58.200 -0.363 0.000 1.050 3135 S CB 0.521 63.498 63.200 -0.373 0.000 0.961 3135 S HN 0.210 nan 8.310 nan 0.000 0.496 3136 V N 4.674 124.209 119.914 -0.631 0.000 2.350 3136 V HA 0.479 4.598 4.120 -0.001 0.000 0.285 3136 V C -1.123 174.644 176.094 -0.545 0.000 1.014 3136 V CA -0.515 61.500 62.300 -0.476 0.000 0.831 3136 V CB 0.270 31.942 31.823 -0.251 0.000 1.000 3136 V HN 0.713 nan 8.190 nan 0.000 0.433 3137 F N 6.415 126.383 119.950 0.030 0.000 2.492 3137 F HA 0.659 5.186 4.527 -0.001 0.000 0.327 3137 F C -2.140 173.693 175.800 0.055 0.000 1.079 3137 F CA -3.114 54.908 58.000 0.038 0.000 0.967 3137 F CB 1.754 40.777 39.000 0.038 0.000 1.169 3137 F HN 0.264 nan 8.300 nan 0.000 0.472 3138 P HA 0.238 nan 4.420 nan 0.000 0.284 3138 P C -0.725 176.683 177.300 0.179 0.000 1.253 3138 P CA -0.215 63.004 63.100 0.198 0.000 0.800 3138 P CB 1.312 33.113 31.700 0.168 0.000 0.961 3139 L N 2.368 123.695 121.223 0.173 0.000 2.449 3139 L HA 0.332 4.671 4.340 -0.001 0.000 0.255 3139 L C 1.055 177.981 176.870 0.093 0.000 1.167 3139 L CA -0.805 54.109 54.840 0.123 0.000 1.090 3139 L CB -0.195 41.935 42.059 0.118 0.000 1.385 3139 L HN 0.396 nan 8.230 nan 0.000 0.411 3140 A N 4.130 127.000 122.820 0.083 0.000 2.584 3140 A HA 0.238 4.558 4.320 -0.001 0.000 0.239 3140 A C -1.787 175.819 177.584 0.036 0.000 1.043 3140 A CA -0.627 51.448 52.037 0.064 0.000 0.756 3140 A CB -0.567 18.467 19.000 0.056 0.000 0.963 3140 A HN 0.386 nan 8.150 nan 0.000 0.511 3141 P HA 0.448 nan 4.420 nan 0.000 0.274 3141 P C 0.012 177.314 177.300 0.003 0.000 1.256 3141 P CA 0.044 63.141 63.100 -0.004 0.000 0.795 3141 P CB 1.347 33.030 31.700 -0.027 0.000 1.038 3150 T N 0.582 115.130 114.554 -0.011 0.000 2.916 3150 T HA 0.745 5.095 4.350 -0.001 0.000 0.305 3150 T C -0.888 173.796 174.700 -0.027 0.000 1.119 3150 T CA 0.297 62.386 62.100 -0.019 0.000 1.008 3150 T CB 2.140 70.998 68.868 -0.017 0.000 1.129 3150 T HN 1.017 nan 8.240 nan 0.000 0.480 3151 A N 1.406 124.200 122.820 -0.044 0.000 2.350 3151 A HA 0.939 5.259 4.320 -0.001 0.000 0.324 3151 A C -0.624 176.905 177.584 -0.093 0.000 1.118 3151 A CA -0.857 51.143 52.037 -0.061 0.000 0.783 3151 A CB 1.119 20.080 19.000 -0.066 0.000 1.236 3151 A HN 1.189 nan 8.150 nan 0.000 0.457 3152 A N 1.864 124.633 122.820 -0.085 0.000 2.359 3152 A HA 0.708 5.028 4.320 -0.001 0.000 0.303 3152 A C -0.665 176.856 177.584 -0.104 0.000 1.066 3152 A CA -0.434 51.542 52.037 -0.102 0.000 0.730 3152 A CB 0.595 19.566 19.000 -0.048 0.000 1.211 3152 A HN 1.932 nan 8.150 nan 0.000 0.439 3153 L N 0.519 121.638 121.223 -0.172 0.000 2.257 3153 L HA 1.128 5.467 4.340 -0.001 0.000 0.257 3153 L C 0.208 177.019 176.870 -0.099 0.000 1.033 3153 L CA -0.156 54.612 54.840 -0.121 0.000 0.835 3153 L CB 1.552 43.515 42.059 -0.159 0.000 1.398 3153 L HN 1.247 nan 8.230 nan 0.000 0.429 3154 G N -1.667 107.189 108.800 0.093 0.000 2.427 3154 G HA2 0.502 4.461 3.960 -0.001 0.000 0.306 3154 G HA3 0.502 4.461 3.960 -0.001 0.000 0.306 3154 G C -2.039 173.152 174.900 0.484 0.000 1.280 3154 G CA -0.354 44.946 45.100 0.332 0.000 0.837 3154 G HN 0.795 nan 8.290 nan 0.000 0.482 3155 c N -0.286 118.590 118.600 0.460 0.000 2.498 3155 c HA 0.687 5.256 4.570 -0.001 0.000 0.316 3155 c C -0.492 173.709 174.090 0.185 0.000 1.209 3155 c CA -0.563 55.912 56.329 0.243 0.000 1.518 3155 c CB 0.780 43.328 42.510 0.063 0.000 2.147 3155 c HN 0.745 nan 8.230 nan 0.000 0.483 3156 L N 5.551 126.871 121.223 0.161 0.000 2.259 3156 L HA 0.554 4.894 4.340 -0.001 0.000 0.288 3156 L C -0.449 176.471 176.870 0.083 0.000 1.051 3156 L CA 0.248 55.184 54.840 0.159 0.000 0.824 3156 L CB 0.656 42.861 42.059 0.242 0.000 1.206 3156 L HN 0.496 nan 8.230 nan 0.000 0.429 3157 V N 5.869 125.828 119.914 0.076 0.000 2.334 3157 V HA 0.413 4.533 4.120 -0.001 0.000 0.267 3157 V C 0.179 176.361 176.094 0.146 0.000 1.040 3157 V CA -0.501 61.813 62.300 0.023 0.000 0.866 3157 V CB 0.589 32.397 31.823 -0.024 0.000 1.019 3157 V HN 0.740 nan 8.190 nan 0.000 0.468 3158 K N 3.533 123.997 120.400 0.106 0.000 2.443 3158 K HA 0.445 4.765 4.320 -0.001 0.000 0.252 3158 K C -1.085 175.619 176.600 0.174 0.000 0.933 3158 K CA -0.539 55.854 56.287 0.178 0.000 0.792 3158 K CB 1.218 33.830 32.500 0.187 0.000 1.185 3158 K HN 0.649 nan 8.250 nan 0.000 0.425 3159 D N 2.757 123.251 120.400 0.157 0.000 2.922 3159 D HA -0.180 4.459 4.640 -0.001 0.000 0.252 3159 D C -1.323 175.049 176.300 0.120 0.000 1.070 3159 D CA 1.128 55.175 54.000 0.078 0.000 0.813 3159 D CB -1.311 39.535 40.800 0.075 0.000 1.046 3159 D HN 0.529 nan 8.370 nan 0.000 0.429 3160 Y N -1.294 119.030 120.300 0.039 0.000 2.602 3160 Y HA 0.831 5.381 4.550 -0.001 0.000 0.342 3160 Y C -0.982 175.043 175.900 0.209 0.000 1.029 3160 Y CA -1.631 56.451 58.100 -0.030 0.000 1.080 3160 Y CB 1.700 39.975 38.460 -0.308 0.000 1.284 3160 Y HN -0.016 nan 8.280 nan 0.000 0.485 3161 F N 2.827 122.840 119.950 0.105 0.000 2.665 3161 F HA 0.727 5.253 4.527 -0.001 0.000 0.308 3161 F C -3.150 172.879 175.800 0.382 0.000 1.112 3161 F CA -2.100 56.048 58.000 0.246 0.000 0.972 3161 F CB 2.433 41.506 39.000 0.122 0.000 1.295 3161 F HN 0.439 nan 8.300 nan 0.000 0.440 3162 P HA 0.239 nan 4.420 nan 0.000 0.310 3162 P C -1.012 176.265 177.300 -0.039 0.000 1.309 3162 P CA -0.231 62.388 63.100 -0.801 0.000 0.769 3162 P CB 1.029 32.099 31.700 -1.050 0.000 1.327 3163 E N 0.111 120.164 120.200 -0.245 0.000 2.408 3163 E HA 0.181 4.531 4.350 -0.001 0.000 0.259 3163 E C -1.827 174.736 176.600 -0.061 0.000 1.110 3163 E CA -0.704 55.603 56.400 -0.155 0.000 0.929 3163 E CB -0.508 29.003 29.700 -0.315 0.000 0.971 3163 E HN 0.424 nan 8.360 nan 0.000 0.438 3164 P HA 0.348 nan 4.420 nan 0.000 0.288 3164 P C -1.082 176.242 177.300 0.041 0.000 1.300 3164 P CA -0.697 62.404 63.100 0.002 0.000 0.910 3164 P CB 1.525 33.208 31.700 -0.028 0.000 1.256 3165 V N -0.364 119.530 119.914 -0.032 0.000 2.864 3165 V HA 0.587 4.706 4.120 -0.001 0.000 0.314 3165 V C -0.762 175.274 176.094 -0.097 0.000 1.073 3165 V CA -0.346 61.873 62.300 -0.134 0.000 0.956 3165 V CB 2.135 33.660 31.823 -0.496 0.000 1.023 3165 V HN 0.609 nan 8.190 nan 0.000 0.435 3166 T N 4.630 119.127 114.554 -0.095 0.000 2.807 3166 T HA 0.644 4.993 4.350 -0.001 0.000 0.279 3166 T C -0.771 173.877 174.700 -0.087 0.000 0.993 3166 T CA -0.265 61.794 62.100 -0.067 0.000 0.970 3166 T CB 1.474 70.309 68.868 -0.055 0.000 0.950 3166 T HN 0.505 nan 8.240 nan 0.000 0.441 3167 V N 3.248 123.125 119.914 -0.061 0.000 2.715 3167 V HA 0.868 4.987 4.120 -0.001 0.000 0.310 3167 V C -0.065 175.985 176.094 -0.074 0.000 1.054 3167 V CA -0.668 61.572 62.300 -0.100 0.000 0.928 3167 V CB 1.994 33.778 31.823 -0.065 0.000 1.007 3167 V HN 1.100 nan 8.190 nan 0.000 0.437 3168 S N 1.798 117.390 115.700 -0.180 0.000 2.638 3168 S HA 0.776 5.245 4.470 -0.001 0.000 0.274 3168 S C -1.979 172.455 174.600 -0.277 0.000 1.157 3168 S CA -0.899 57.252 58.200 -0.080 0.000 0.826 3168 S CB 1.611 64.794 63.200 -0.029 0.000 1.139 3168 S HN 0.505 nan 8.310 nan 0.000 0.474 3169 W N 0.785 122.098 121.300 0.023 0.000 2.702 3169 W HA 0.575 5.235 4.660 -0.001 0.000 0.331 3169 W C -0.223 176.321 176.519 0.042 0.000 1.049 3169 W CA -0.235 57.138 57.345 0.046 0.000 1.230 3169 W CB 0.827 30.328 29.460 0.069 0.000 1.408 3169 W HN 0.848 nan 8.180 nan 0.000 0.492 3170 N N 1.704 120.543 118.700 0.232 0.000 2.714 3170 N HA -0.237 4.503 4.740 -0.001 0.000 0.252 3170 N C -0.078 175.476 175.510 0.072 0.000 1.014 3170 N CA 1.608 54.737 53.050 0.132 0.000 0.735 3170 N CB -1.687 36.886 38.487 0.143 0.000 0.924 3170 N HN 0.517 nan 8.380 nan 0.000 0.540 3171 S N -2.407 113.312 115.700 0.033 0.000 3.628 3171 S HA -0.096 4.373 4.470 -0.001 0.000 0.373 3171 S C 1.276 175.893 174.600 0.027 0.000 0.968 3171 S CA 1.480 59.686 58.200 0.010 0.000 1.215 3171 S CB -1.734 61.467 63.200 0.001 0.000 0.912 3171 S HN 1.624 nan 8.310 nan 0.000 0.495 3172 G N -0.355 108.474 108.800 0.049 0.000 2.258 3172 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.274 3172 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.274 3172 G C 0.746 175.680 174.900 0.057 0.000 1.021 3172 G CA 0.824 45.958 45.100 0.056 0.000 0.798 3172 G HN 1.771 nan 8.290 nan 0.000 0.507 3173 A N -1.376 121.486 122.820 0.070 0.000 2.063 3173 A HA 0.612 4.931 4.320 -0.001 0.000 0.211 3173 A C 1.129 178.758 177.584 0.074 0.000 1.177 3173 A CA 1.269 53.341 52.037 0.057 0.000 0.759 3173 A CB 0.304 19.331 19.000 0.044 0.000 0.857 3173 A HN 1.224 nan 8.150 nan 0.000 0.468 3174 L N 1.857 123.154 121.223 0.123 0.000 2.321 3174 L HA 0.399 4.739 4.340 -0.001 0.000 0.272 3174 L C 0.944 177.883 176.870 0.114 0.000 1.050 3174 L CA 0.574 55.492 54.840 0.131 0.000 0.893 3174 L CB 0.432 42.620 42.059 0.215 0.000 1.272 3174 L HN 0.290 nan 8.230 nan 0.000 0.435 3175 T N -0.931 113.656 114.554 0.056 0.000 3.021 3175 T HA 0.079 4.428 4.350 -0.001 0.000 0.245 3175 T C 0.973 175.656 174.700 -0.028 0.000 1.028 3175 T CA 0.587 62.705 62.100 0.030 0.000 1.139 3175 T CB -0.224 68.655 68.868 0.019 0.000 0.884 3175 T HN 0.523 nan 8.240 nan 0.000 0.457 3176 S N 1.300 116.979 115.700 -0.035 0.000 2.563 3176 S HA 0.361 4.830 4.470 -0.001 0.000 0.294 3176 S C 1.512 176.037 174.600 -0.125 0.000 1.279 3176 S CA 0.482 58.642 58.200 -0.067 0.000 1.069 3176 S CB -0.794 62.382 63.200 -0.040 0.000 0.828 3176 S HN 1.415 nan 8.310 nan 0.000 0.497 3177 G N 2.968 111.665 108.800 -0.172 0.000 2.249 3177 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.273 3177 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.273 3177 G C -0.028 174.650 174.900 -0.369 0.000 1.036 3177 G CA 0.193 45.144 45.100 -0.247 0.000 0.824 3177 G HN 1.065 nan 8.290 nan 0.000 0.504 3178 V N 2.275 121.959 119.914 -0.383 0.000 2.394 3178 V HA 0.487 4.606 4.120 -0.001 0.000 0.282 3178 V C -0.047 175.802 176.094 -0.409 0.000 1.031 3178 V CA -0.877 61.227 62.300 -0.328 0.000 0.881 3178 V CB 1.420 33.171 31.823 -0.120 0.000 0.982 3178 V HN 0.395 nan 8.190 nan 0.000 0.451 3179 H N 2.866 121.901 119.070 -0.058 0.000 2.638 3179 H HA 0.377 4.933 4.556 -0.001 0.000 0.317 3179 H C -0.406 174.900 175.328 -0.036 0.000 1.006 3179 H CA -0.424 55.545 56.048 -0.132 0.000 1.222 3179 H CB 1.728 31.345 29.762 -0.243 0.000 1.419 3179 H HN 0.473 nan 8.280 nan 0.000 0.489 3180 T N 5.335 119.928 114.554 0.066 0.000 2.801 3180 T HA 0.223 4.572 4.350 -0.001 0.000 0.306 3180 T C 0.428 175.178 174.700 0.083 0.000 1.020 3180 T CA -0.533 61.659 62.100 0.154 0.000 0.948 3180 T CB -0.182 68.771 68.868 0.141 0.000 0.962 3180 T HN 0.184 nan 8.240 nan 0.000 0.465 3181 F N 4.773 124.801 119.950 0.129 0.000 2.496 3181 F HA 0.292 4.819 4.527 -0.001 0.000 0.344 3181 F C -1.211 174.646 175.800 0.094 0.000 1.155 3181 F CA -1.826 56.236 58.000 0.103 0.000 1.302 3181 F CB 0.065 39.121 39.000 0.093 0.000 1.159 3181 F HN 0.335 nan 8.300 nan 0.000 0.595 3182 P HA 0.210 nan 4.420 nan 0.000 0.271 3182 P C -0.990 176.438 177.300 0.213 0.000 1.218 3182 P CA -0.403 62.807 63.100 0.182 0.000 0.780 3182 P CB 0.696 32.482 31.700 0.144 0.000 0.901 3183 A N 2.608 125.536 122.820 0.180 0.000 2.425 3183 A HA 0.438 4.758 4.320 -0.001 0.000 0.242 3183 A C 0.399 178.110 177.584 0.212 0.000 1.077 3183 A CA -0.275 51.887 52.037 0.209 0.000 0.781 3183 A CB -0.052 19.058 19.000 0.184 0.000 1.020 3183 A HN 0.500 nan 8.150 nan 0.000 0.494 3184 V N 0.105 120.151 119.914 0.219 0.000 2.715 3184 V HA 0.721 4.841 4.120 -0.001 0.000 0.310 3184 V C -0.460 175.752 176.094 0.197 0.000 1.054 3184 V CA -1.041 61.369 62.300 0.183 0.000 0.928 3184 V CB 1.475 33.361 31.823 0.104 0.000 1.007 3184 V HN 0.875 nan 8.190 nan 0.000 0.437 3185 L N 3.974 125.263 121.223 0.110 0.000 2.268 3185 L HA 0.497 4.836 4.340 -0.001 0.000 0.289 3185 L C 0.436 177.243 176.870 -0.104 0.000 1.064 3185 L CA 0.396 55.162 54.840 -0.124 0.000 0.824 3185 L CB 0.551 42.518 42.059 -0.153 0.000 1.202 3185 L HN 0.924 nan 8.230 nan 0.000 0.433 3186 Q N 1.712 121.438 119.800 -0.124 0.000 2.535 3186 Q HA 0.114 4.454 4.340 -0.001 0.000 0.228 3186 Q C 1.320 177.262 176.000 -0.096 0.000 1.062 3186 Q CA 0.553 56.308 55.803 -0.079 0.000 0.967 3186 Q CB 0.452 29.152 28.738 -0.063 0.000 1.273 3186 Q HN 0.793 nan 8.270 nan 0.000 0.554 3187 S N -0.749 114.913 115.700 -0.064 0.000 2.507 3187 S HA -0.143 4.327 4.470 -0.001 0.000 0.235 3187 S C 1.645 176.198 174.600 -0.077 0.000 0.988 3187 S CA 1.027 59.190 58.200 -0.062 0.000 0.944 3187 S CB -0.304 62.872 63.200 -0.041 0.000 0.762 3187 S HN 0.642 nan 8.310 nan 0.000 0.526 3188 S N 0.331 115.980 115.700 -0.087 0.000 2.489 3188 S HA 0.374 4.844 4.470 -0.001 0.000 0.228 3188 S C 1.728 176.245 174.600 -0.137 0.000 0.995 3188 S CA 0.667 58.811 58.200 -0.093 0.000 0.934 3188 S CB -0.728 62.426 63.200 -0.076 0.000 0.771 3188 S HN 1.505 nan 8.310 nan 0.000 0.522 3189 G N 0.377 109.069 108.800 -0.180 0.000 2.176 3189 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.232 3189 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.232 3189 G C -0.133 174.561 174.900 -0.342 0.000 0.986 3189 G CA 0.103 45.050 45.100 -0.255 0.000 0.643 3189 G HN 0.513 nan 8.290 nan 0.000 0.522 3190 L N 0.221 121.274 121.223 -0.283 0.000 2.334 3190 L HA 0.706 5.046 4.340 -0.001 0.000 0.272 3190 L C 0.580 177.226 176.870 -0.374 0.000 1.020 3190 L CA -1.537 53.135 54.840 -0.279 0.000 0.812 3190 L CB 0.977 42.956 42.059 -0.134 0.000 1.264 3190 L HN 0.100 nan 8.230 nan 0.000 0.439 3191 Y N 0.285 120.371 120.300 -0.356 0.000 2.334 3191 Y HA 0.518 5.068 4.550 -0.001 0.000 0.325 3191 Y C 0.581 176.229 175.900 -0.420 0.000 1.308 3191 Y CA -0.281 57.535 58.100 -0.473 0.000 1.389 3191 Y CB 1.532 39.515 38.460 -0.794 0.000 1.328 3191 Y HN 0.479 nan 8.280 nan 0.000 0.532 3192 S N 1.442 117.189 115.700 0.077 0.000 2.586 3192 S HA 0.624 5.094 4.470 -0.001 0.000 0.296 3192 S C -1.984 172.762 174.600 0.243 0.000 1.120 3192 S CA -0.742 57.586 58.200 0.212 0.000 0.927 3192 S CB 0.085 63.356 63.200 0.118 0.000 1.114 3192 S HN 0.665 nan 8.310 nan 0.000 0.453 3193 L N 1.448 122.839 121.223 0.280 0.000 2.397 3193 L HA 0.991 5.330 4.340 -0.001 0.000 0.251 3193 L C -0.541 176.436 176.870 0.177 0.000 1.064 3193 L CA -0.602 54.369 54.840 0.218 0.000 0.859 3193 L CB 1.288 43.505 42.059 0.263 0.000 1.468 3193 L HN 0.414 nan 8.230 nan 0.000 0.411 3194 S N -0.245 115.560 115.700 0.175 0.000 2.536 3194 S HA 0.793 5.263 4.470 -0.001 0.000 0.298 3194 S C -0.914 173.906 174.600 0.367 0.000 1.083 3194 S CA -0.562 57.750 58.200 0.188 0.000 0.995 3194 S CB 1.593 64.811 63.200 0.030 0.000 1.058 3194 S HN 0.813 nan 8.310 nan 0.000 0.488 3195 S N 2.067 117.985 115.700 0.364 0.000 2.659 3195 S HA 0.674 5.143 4.470 -0.001 0.000 0.312 3195 S C -0.774 174.118 174.600 0.487 0.000 1.114 3195 S CA -0.617 57.862 58.200 0.465 0.000 1.063 3195 S CB 0.198 63.670 63.200 0.452 0.000 0.996 3195 S HN 0.660 nan 8.310 nan 0.000 0.478 3196 V N 2.841 122.979 119.914 0.372 0.000 2.769 3196 V HA 0.984 5.104 4.120 -0.001 0.000 0.312 3196 V C -0.272 175.781 176.094 -0.069 0.000 1.061 3196 V CA -0.759 61.638 62.300 0.162 0.000 0.931 3196 V CB 1.381 33.335 31.823 0.219 0.000 1.010 3196 V HN 0.659 nan 8.190 nan 0.000 0.433 3197 V N 2.808 122.516 119.914 -0.343 0.000 3.007 3197 V HA 0.902 5.022 4.120 -0.001 0.000 0.311 3197 V C -0.075 175.831 176.094 -0.313 0.000 1.120 3197 V CA 0.454 62.501 62.300 -0.422 0.000 0.980 3197 V CB 2.723 34.076 31.823 -0.782 0.000 1.033 3197 V HN 1.440 nan 8.190 nan 0.000 0.429 3198 T N 2.930 117.349 114.554 -0.226 0.000 2.855 3198 T HA 0.843 5.193 4.350 -0.001 0.000 0.281 3198 T C -0.436 174.151 174.700 -0.190 0.000 1.007 3198 T CA -0.095 61.899 62.100 -0.177 0.000 1.009 3198 T CB 1.364 70.185 68.868 -0.079 0.000 0.983 3198 T HN 1.676 nan 8.240 nan 0.000 0.455 3199 V N -1.180 118.620 119.914 -0.190 0.000 3.165 3199 V HA 0.880 5.000 4.120 -0.001 0.000 0.309 3199 V C -3.172 172.876 176.094 -0.077 0.000 1.267 3199 V CA -3.024 59.191 62.300 -0.143 0.000 1.067 3199 V CB 1.003 32.684 31.823 -0.238 0.000 1.082 3199 V HN 0.723 nan 8.190 nan 0.000 0.451 3200 P HA 0.406 nan 4.420 nan 0.000 0.275 3200 P C 0.533 177.837 177.300 0.007 0.000 1.227 3200 P CA 0.070 63.170 63.100 0.000 0.000 0.781 3200 P CB 1.201 32.916 31.700 0.024 0.000 0.906 3201 S N 0.928 116.630 115.700 0.003 0.000 2.402 3201 S HA -0.110 4.360 4.470 -0.001 0.000 0.229 3201 S C 1.496 176.114 174.600 0.030 0.000 1.021 3201 S CA 1.449 59.655 58.200 0.010 0.000 0.974 3201 S CB -0.643 62.559 63.200 0.004 0.000 0.800 3201 S HN 0.664 nan 8.310 nan 0.000 0.484 3202 S N 0.532 116.249 115.700 0.030 0.000 2.786 3202 S HA 0.191 4.661 4.470 -0.001 0.000 0.223 3202 S C 1.242 175.874 174.600 0.052 0.000 0.956 3202 S CA 0.322 58.542 58.200 0.034 0.000 0.961 3202 S CB 0.009 63.224 63.200 0.024 0.000 0.784 3202 S HN 0.279 nan 8.310 nan 0.000 0.519 3203 S N 0.574 116.323 115.700 0.081 0.000 2.514 3203 S HA 0.362 4.832 4.470 -0.001 0.000 0.223 3203 S C 0.473 175.174 174.600 0.168 0.000 1.046 3203 S CA -0.576 57.705 58.200 0.135 0.000 0.914 3203 S CB -0.295 63.042 63.200 0.227 0.000 0.807 3203 S HN 0.603 nan 8.310 nan 0.000 0.497 3204 L N 1.652 122.964 121.223 0.148 0.000 2.410 3204 L HA 0.533 4.873 4.340 -0.001 0.000 0.273 3204 L C 1.460 178.378 176.870 0.081 0.000 1.144 3204 L CA 0.325 55.248 54.840 0.138 0.000 0.863 3204 L CB 0.432 42.551 42.059 0.100 0.000 1.140 3204 L HN 0.399 nan 8.230 nan 0.000 0.463 3205 G N 1.418 110.258 108.800 0.067 0.000 2.352 3205 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.204 3205 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.204 3205 G C 0.558 175.473 174.900 0.024 0.000 1.004 3205 G CA 0.395 45.519 45.100 0.040 0.000 0.648 3205 G HN 0.628 nan 8.290 nan 0.000 0.491 3206 T N -0.814 113.753 114.554 0.021 0.000 3.393 3206 T HA 0.314 4.664 4.350 -0.001 0.000 0.231 3206 T C 0.578 175.248 174.700 -0.051 0.000 0.983 3206 T CA 1.392 63.488 62.100 -0.007 0.000 1.272 3206 T CB 0.103 68.969 68.868 -0.003 0.000 1.214 3206 T HN 0.277 nan 8.240 nan 0.000 0.368 3207 Q N 3.549 123.297 119.800 -0.086 0.000 2.307 3207 Q HA 0.287 4.626 4.340 -0.001 0.000 0.261 3207 Q C -0.458 175.259 176.000 -0.472 0.000 1.051 3207 Q CA -0.035 55.602 55.803 -0.276 0.000 0.911 3207 Q CB 0.395 28.942 28.738 -0.320 0.000 1.227 3207 Q HN 0.596 nan 8.270 nan 0.000 0.418 3208 T N 1.991 116.330 114.554 -0.358 0.000 2.845 3208 T HA 0.465 4.815 4.350 -0.001 0.000 0.288 3208 T C -0.584 173.916 174.700 -0.333 0.000 0.980 3208 T CA -0.479 61.483 62.100 -0.229 0.000 1.071 3208 T CB 0.401 69.231 68.868 -0.065 0.000 0.941 3208 T HN 0.412 nan 8.240 nan 0.000 0.487 3209 Y N 2.341 122.713 120.300 0.120 0.000 2.334 3209 Y HA 0.573 5.122 4.550 -0.001 0.000 0.336 3209 Y C 0.283 176.345 175.900 0.270 0.000 0.960 3209 Y CA -1.262 56.964 58.100 0.209 0.000 1.164 3209 Y CB 0.969 39.553 38.460 0.207 0.000 1.155 3209 Y HN 0.558 nan 8.280 nan 0.000 0.478 3210 I N 3.737 124.518 120.570 0.351 0.000 2.562 3210 I HA 0.457 4.626 4.170 -0.001 0.000 0.301 3210 I C -0.474 175.625 176.117 -0.030 0.000 1.003 3210 I CA -0.992 60.401 61.300 0.156 0.000 1.127 3210 I CB 1.537 39.564 38.000 0.045 0.000 1.304 3210 I HN 0.663 nan 8.210 nan 0.000 0.446 3211 c N 3.510 121.859 118.600 -0.418 0.000 2.345 3211 c HA 0.577 5.147 4.570 -0.001 0.000 0.323 3211 c C -0.646 173.129 174.090 -0.525 0.000 1.276 3211 c CA -0.771 54.959 56.329 -0.998 0.000 1.543 3211 c CB -0.160 41.309 42.510 -1.734 0.000 2.211 3211 c HN 0.851 nan 8.230 nan 0.000 0.493 3212 N N 2.917 121.346 118.700 -0.452 0.000 2.437 3212 N HA 0.552 5.291 4.740 -0.001 0.000 0.259 3212 N C -0.982 174.380 175.510 -0.247 0.000 0.983 3212 N CA -0.504 52.389 53.050 -0.261 0.000 0.937 3212 N CB 1.798 40.181 38.487 -0.175 0.000 1.122 3212 N HN 0.622 nan 8.380 nan 0.000 0.499 3213 V N 2.196 121.987 119.914 -0.203 0.000 2.347 3213 V HA 0.323 4.442 4.120 -0.001 0.000 0.280 3213 V C -0.303 175.713 176.094 -0.131 0.000 1.021 3213 V CA -0.776 61.416 62.300 -0.180 0.000 0.847 3213 V CB 1.029 32.735 31.823 -0.195 0.000 0.990 3213 V HN 0.671 nan 8.190 nan 0.000 0.444 3214 N N 2.760 121.392 118.700 -0.113 0.000 2.476 3214 N HA 0.244 4.984 4.740 -0.001 0.000 0.257 3214 N C -0.726 174.754 175.510 -0.049 0.000 0.970 3214 N CA -0.382 52.622 53.050 -0.076 0.000 0.938 3214 N CB 0.696 39.140 38.487 -0.073 0.000 1.144 3214 N HN 0.794 nan 8.380 nan 0.000 0.500 3215 H N 3.478 122.462 119.070 -0.142 0.000 2.623 3215 H HA 0.165 4.721 4.556 -0.001 0.000 0.299 3215 H C 0.442 175.723 175.328 -0.079 0.000 1.052 3215 H CA -0.217 55.750 56.048 -0.136 0.000 1.231 3215 H CB 1.114 30.790 29.762 -0.144 0.000 1.389 3215 H HN 0.621 nan 8.280 nan 0.000 0.469 3216 K N 4.739 124.929 120.400 -0.350 0.000 2.228 3216 K HA 0.043 4.363 4.320 -0.001 0.000 0.202 3216 K C -1.152 175.254 176.600 -0.322 0.000 1.051 3216 K CA 0.233 56.364 56.287 -0.259 0.000 0.960 3216 K CB -0.179 32.219 32.500 -0.171 0.000 0.743 3216 K HN 0.427 nan 8.250 nan 0.000 0.458 3217 P HA -0.110 nan 4.420 nan 0.000 0.216 3217 P C 1.092 178.259 177.300 -0.222 0.000 1.153 3217 P CA 1.455 64.319 63.100 -0.394 0.000 0.848 3217 P CB 0.070 31.479 31.700 -0.485 0.000 0.787 3218 S N -1.628 113.937 115.700 -0.226 0.000 2.575 3218 S HA 0.055 4.525 4.470 -0.001 0.000 0.215 3218 S C 0.913 175.527 174.600 0.023 0.000 0.966 3218 S CA 0.311 58.559 58.200 0.080 0.000 0.911 3218 S CB -1.342 62.074 63.200 0.360 0.000 0.780 3218 S HN 0.127 nan 8.310 nan 0.000 0.514 3219 N N 0.944 119.605 118.700 -0.064 0.000 2.705 3219 N HA -0.179 4.560 4.740 -0.001 0.000 0.255 3219 N C -0.514 174.994 175.510 -0.003 0.000 1.008 3219 N CA 1.155 54.179 53.050 -0.043 0.000 0.742 3219 N CB -2.008 36.460 38.487 -0.032 0.000 0.906 3219 N HN 0.501 nan 8.380 nan 0.000 0.541 3220 T N 0.594 115.163 114.554 0.025 0.000 2.944 3220 T HA 0.627 4.977 4.350 -0.001 0.000 0.284 3220 T C -0.588 174.109 174.700 -0.005 0.000 1.010 3220 T CA -0.534 61.584 62.100 0.029 0.000 1.025 3220 T CB 0.830 69.740 68.868 0.071 0.000 1.079 3220 T HN 0.356 nan 8.240 nan 0.000 0.516 3221 K N 2.476 122.862 120.400 -0.024 0.000 2.707 3221 K HA 0.510 4.829 4.320 -0.001 0.000 0.283 3221 K C -1.751 174.815 176.600 -0.056 0.000 1.105 3221 K CA -0.411 55.850 56.287 -0.044 0.000 1.018 3221 K CB 0.850 33.326 32.500 -0.040 0.000 1.315 3221 K HN 0.379 nan 8.250 nan 0.000 0.495 3222 V N 2.040 121.906 119.914 -0.080 0.000 2.994 3222 V HA 0.488 4.608 4.120 -0.001 0.000 0.318 3222 V C -0.566 175.464 176.094 -0.107 0.000 1.085 3222 V CA -0.605 61.641 62.300 -0.090 0.000 0.998 3222 V CB 2.056 33.813 31.823 -0.110 0.000 1.063 3222 V HN 0.756 nan 8.190 nan 0.000 0.447 3223 D N 0.566 120.909 120.400 -0.095 0.000 2.992 3223 D HA 0.204 4.844 4.640 -0.001 0.000 0.372 3223 D C -0.322 175.929 176.300 -0.082 0.000 1.374 3223 D CA -0.460 53.478 54.000 -0.103 0.000 0.769 3223 D CB 0.444 41.201 40.800 -0.072 0.000 1.215 3223 D HN 0.387 nan 8.370 nan 0.000 0.473 3224 K N 2.019 122.365 120.400 -0.090 0.000 2.436 3224 K HA 0.015 4.334 4.320 -0.001 0.000 0.282 3224 K C 0.117 176.706 176.600 -0.018 0.000 1.044 3224 K CA -0.167 56.094 56.287 -0.043 0.000 1.028 3224 K CB 0.513 32.988 32.500 -0.042 0.000 0.919 3224 K HN 0.054 nan 8.250 nan 0.000 0.474 3225 K N 3.403 123.824 120.400 0.035 0.000 2.143 3225 K HA 0.252 4.572 4.320 -0.001 0.000 0.272 3225 K C -1.117 175.568 176.600 0.142 0.000 1.001 3225 K CA -0.794 55.548 56.287 0.091 0.000 0.915 3225 K CB 1.077 33.625 32.500 0.080 0.000 1.047 3225 K HN 0.332 nan 8.250 nan 0.000 0.458 3226 V N 3.459 123.509 119.914 0.227 0.000 2.427 3226 V HA 0.340 4.460 4.120 -0.001 0.000 0.286 3226 V C -0.223 175.989 176.094 0.197 0.000 1.034 3226 V CA -0.576 61.859 62.300 0.225 0.000 0.893 3226 V CB 1.244 33.242 31.823 0.292 0.000 0.982 3226 V HN 0.886 nan 8.190 nan 0.000 0.452 3227 E N 4.489 124.774 120.200 0.142 0.000 2.392 3227 E HA 0.536 4.885 4.350 -0.001 0.000 0.269 3227 E C -2.508 174.145 176.600 0.088 0.000 0.924 3227 E CA -1.780 54.690 56.400 0.117 0.000 0.784 3227 E CB 2.744 32.500 29.700 0.093 0.000 1.292 3227 E HN 0.485 nan 8.360 nan 0.000 0.447 3228 P HA 0.000 nan 4.420 nan 0.000 0.216 3228 P CA 0.000 63.131 63.100 0.052 0.000 0.800 3228 P CB 0.000 31.729 31.700 0.048 0.000 0.726