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 1qu0_1_A DATA FIRST_RESID 2936 DATA SEQUENCE SGTYFDGTGF AKAVGGFKVG LDLLVEFEFR TTRPTGVLLG ISSQKMDGMG DATA SEQUENCE IEMIDEKLMF HVDNGAGRFT AIYDAEIPGH MCNGQWHKVT AKKIKNRLEL DATA SEQUENCE VVDGNQVDAQ SPNSASTSAD TNDPVFVGGF PGGLNQFGLT TNIRFRGcIR DATA SEQUENCE SLKLTKGTGK PLEVNFAKAL ELRGVQPVSc P 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 2936 S HA 0.000 nan 4.470 nan 0.000 0.327 2936 S C 0.000 174.673 174.600 0.122 0.000 1.055 2936 S CA 0.000 58.266 58.200 0.109 0.000 1.107 2936 S CB 0.000 63.246 63.200 0.077 0.000 0.593 2937 G N 0.173 109.086 108.800 0.188 0.000 2.827 2937 G HA2 0.622 4.581 3.960 -0.001 0.000 0.202 2937 G HA3 0.622 4.581 3.960 -0.001 0.000 0.202 2937 G C -1.556 173.456 174.900 0.186 0.000 1.185 2937 G CA -0.280 44.946 45.100 0.210 0.000 0.920 2937 G HN 0.726 nan 8.290 nan 0.000 0.550 2938 T N 0.536 115.205 114.554 0.192 0.000 2.797 2938 T HA 0.519 4.868 4.350 -0.001 0.000 0.279 2938 T C -1.551 173.199 174.700 0.083 0.000 0.991 2938 T CA -0.023 62.082 62.100 0.007 0.000 0.979 2938 T CB 1.475 70.153 68.868 -0.318 0.000 0.943 2938 T HN 0.399 nan 8.240 nan 0.000 0.444 2939 Y N 3.009 123.206 120.300 -0.172 0.000 2.342 2939 Y HA 0.629 5.178 4.550 -0.001 0.000 0.334 2939 Y C -1.574 174.140 175.900 -0.310 0.000 1.067 2939 Y CA -1.781 56.265 58.100 -0.090 0.000 1.128 2939 Y CB 0.648 39.078 38.460 -0.051 0.000 1.200 2939 Y HN 0.540 nan 8.280 nan 0.000 0.464 2940 F N 4.968 124.491 119.950 -0.712 0.000 2.449 2940 F HA 0.232 4.758 4.527 -0.001 0.000 0.342 2940 F C 0.632 175.832 175.800 -0.999 0.000 1.127 2940 F CA -1.113 56.529 58.000 -0.597 0.000 0.975 2940 F CB 1.359 40.246 39.000 -0.188 0.000 1.146 2940 F HN 0.586 nan 8.300 nan 0.000 0.444 2941 D N 0.459 120.510 120.400 -0.582 0.000 2.355 2941 D HA 0.121 4.760 4.640 -0.001 0.000 0.218 2941 D C 1.676 177.861 176.300 -0.192 0.000 1.004 2941 D CA 0.876 54.637 54.000 -0.398 0.000 0.880 2941 D CB 0.137 40.856 40.800 -0.135 0.000 0.911 2941 D HN 0.780 nan 8.370 nan 0.000 0.528 2942 G N -0.438 108.282 108.800 -0.134 0.000 2.144 2942 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 2942 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 2942 G C 0.970 175.852 174.900 -0.030 0.000 0.988 2942 G CA 0.831 45.886 45.100 -0.077 0.000 0.659 2942 G HN 0.662 nan 8.290 nan 0.000 0.522 2943 T N -3.260 111.281 114.554 -0.021 0.000 2.971 2943 T HA 0.592 4.941 4.350 -0.001 0.000 0.252 2943 T C 1.395 176.105 174.700 0.016 0.000 1.022 2943 T CA 1.215 63.309 62.100 -0.011 0.000 0.980 2943 T CB 1.092 69.944 68.868 -0.026 0.000 1.044 2943 T HN 1.471 nan 8.240 nan 0.000 0.501 2944 G N 0.977 109.800 108.800 0.038 0.000 3.253 2944 G HA2 0.699 4.658 3.960 -0.001 0.000 0.175 2944 G HA3 0.699 4.658 3.960 -0.001 0.000 0.175 2944 G C -1.186 173.874 174.900 0.268 0.000 1.098 2944 G CA -0.715 44.420 45.100 0.059 0.000 0.790 2944 G HN 0.623 nan 8.290 nan 0.000 0.648 2945 F N -2.582 117.442 119.950 0.123 0.000 2.978 2945 F HA 0.804 5.330 4.527 -0.001 0.000 0.324 2945 F C -0.814 175.147 175.800 0.268 0.000 1.157 2945 F CA -1.322 56.817 58.000 0.231 0.000 0.879 2945 F CB 1.175 40.271 39.000 0.160 0.000 1.364 2945 F HN 0.947 nan 8.300 nan 0.000 0.465 2946 A N 1.230 124.418 122.820 0.612 0.000 2.356 2946 A HA 0.682 5.001 4.320 -0.001 0.000 0.310 2946 A C -1.327 176.608 177.584 0.585 0.000 1.075 2946 A CA -0.895 51.428 52.037 0.477 0.000 0.746 2946 A CB 1.635 20.966 19.000 0.551 0.000 1.221 2946 A HN 0.820 nan 8.150 nan 0.000 0.443 2947 K N 2.916 123.572 120.400 0.426 0.000 2.296 2947 K HA 0.527 4.847 4.320 -0.001 0.000 0.257 2947 K C 0.898 177.542 176.600 0.074 0.000 1.088 2947 K CA 0.150 56.596 56.287 0.265 0.000 0.980 2947 K CB 0.630 33.318 32.500 0.313 0.000 1.430 2947 K HN 0.771 nan 8.250 nan 0.000 0.441 2948 A N 3.798 126.615 122.820 -0.005 0.000 1.824 2948 A HA -0.043 4.276 4.320 -0.001 0.000 0.215 2948 A C 0.800 178.309 177.584 -0.126 0.000 1.209 2948 A CA 1.674 53.641 52.037 -0.118 0.000 0.614 2948 A CB -0.439 18.426 19.000 -0.226 0.000 0.852 2948 A HN 0.543 nan 8.150 nan 0.000 0.447 2949 V N -5.217 114.606 119.914 -0.152 0.000 3.164 2949 V HA 0.879 4.998 4.120 -0.001 0.000 0.313 2949 V C 0.065 176.101 176.094 -0.097 0.000 1.188 2949 V CA -0.341 61.903 62.300 -0.094 0.000 1.058 2949 V CB 1.160 32.954 31.823 -0.049 0.000 1.110 2949 V HN 0.946 nan 8.190 nan 0.000 0.453 2950 G N -1.441 107.342 108.800 -0.028 0.000 2.630 2950 G HA2 0.643 4.602 3.960 -0.001 0.000 0.296 2950 G HA3 0.643 4.602 3.960 -0.001 0.000 0.296 2950 G C 0.561 175.485 174.900 0.040 0.000 1.285 2950 G CA -0.410 44.678 45.100 -0.020 0.000 0.958 2950 G HN 2.291 nan 8.290 nan 0.000 0.479 2951 G N -1.119 107.703 108.800 0.037 0.000 2.305 2951 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.287 2951 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.287 2951 G C 0.056 174.997 174.900 0.067 0.000 1.036 2951 G CA 0.621 45.746 45.100 0.042 0.000 0.887 2951 G HN 0.943 nan 8.290 nan 0.000 0.505 2952 F N 0.523 120.445 119.950 -0.048 0.000 2.410 2952 F HA 0.591 5.118 4.527 -0.001 0.000 0.348 2952 F C 0.603 176.390 175.800 -0.022 0.000 1.106 2952 F CA -0.663 57.314 58.000 -0.039 0.000 1.163 2952 F CB 0.939 39.906 39.000 -0.056 0.000 1.129 2952 F HN 0.046 nan 8.300 nan 0.000 0.516 2953 K N 5.713 125.868 120.400 -0.409 0.000 2.307 2953 K HA 0.393 4.712 4.320 -0.001 0.000 0.263 2953 K C -0.091 176.365 176.600 -0.239 0.000 0.973 2953 K CA -0.620 55.544 56.287 -0.205 0.000 0.846 2953 K CB 1.667 34.056 32.500 -0.185 0.000 1.100 2953 K HN 0.643 nan 8.250 nan 0.000 0.438 2954 V N 3.707 123.653 119.914 0.054 0.000 2.244 2954 V HA -0.077 4.042 4.120 -0.001 0.000 0.244 2954 V C 1.471 177.589 176.094 0.040 0.000 1.042 2954 V CA 1.986 64.370 62.300 0.140 0.000 1.006 2954 V CB -1.351 30.576 31.823 0.175 0.000 0.641 2954 V HN 1.222 nan 8.190 nan 0.000 0.446 2955 G N -0.391 108.422 108.800 0.022 0.000 2.550 2955 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.277 2955 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.277 2955 G C 0.499 175.419 174.900 0.034 0.000 1.190 2955 G CA 0.467 45.572 45.100 0.009 0.000 0.971 2955 G HN 0.322 nan 8.290 nan 0.000 0.559 2956 L N 0.297 121.536 121.223 0.027 0.000 2.022 2956 L HA 0.261 4.600 4.340 -0.001 0.000 0.204 2956 L C 0.633 177.539 176.870 0.059 0.000 1.076 2956 L CA 1.376 56.240 54.840 0.040 0.000 0.749 2956 L CB -0.328 41.746 42.059 0.025 0.000 0.903 2956 L HN 0.430 nan 8.230 nan 0.000 0.439 2957 D N 0.005 120.437 120.400 0.054 0.000 2.375 2957 D HA 0.626 5.265 4.640 -0.001 0.000 0.247 2957 D C -1.079 175.274 176.300 0.087 0.000 1.061 2957 D CA -0.147 53.895 54.000 0.071 0.000 0.834 2957 D CB 2.847 43.680 40.800 0.054 0.000 1.247 2957 D HN -0.224 nan 8.370 nan 0.000 0.489 2958 L N 1.976 123.271 121.223 0.120 0.000 2.505 2958 L HA 0.607 4.946 4.340 -0.001 0.000 0.259 2958 L C -2.304 174.650 176.870 0.140 0.000 0.952 2958 L CA -0.801 54.127 54.840 0.146 0.000 0.840 2958 L CB 2.129 44.307 42.059 0.198 0.000 1.358 2958 L HN 0.292 nan 8.230 nan 0.000 0.409 2959 L N 4.997 126.288 121.223 0.113 0.000 2.381 2959 L HA 0.853 5.192 4.340 -0.001 0.000 0.274 2959 L C -1.565 175.339 176.870 0.057 0.000 0.988 2959 L CA -0.350 54.532 54.840 0.071 0.000 0.824 2959 L CB 2.086 44.176 42.059 0.051 0.000 1.263 2959 L HN 0.387 nan 8.230 nan 0.000 0.410 2960 V N 4.259 124.182 119.914 0.016 0.000 2.555 2960 V HA 0.638 4.757 4.120 -0.001 0.000 0.302 2960 V C -0.545 175.576 176.094 0.044 0.000 1.038 2960 V CA -0.578 61.745 62.300 0.039 0.000 0.887 2960 V CB 1.798 33.640 31.823 0.031 0.000 0.991 2960 V HN 0.820 nan 8.190 nan 0.000 0.434 2961 E N 4.404 124.676 120.200 0.121 0.000 2.314 2961 E HA 0.822 5.171 4.350 -0.001 0.000 0.272 2961 E C -1.378 175.383 176.600 0.268 0.000 0.884 2961 E CA -0.540 55.906 56.400 0.078 0.000 0.753 2961 E CB 2.936 32.653 29.700 0.029 0.000 1.213 2961 E HN 0.619 nan 8.360 nan 0.000 0.432 2962 F N -1.217 118.746 119.950 0.022 0.000 2.878 2962 F HA 0.484 5.010 4.527 -0.002 0.000 0.322 2962 F C -1.626 174.268 175.800 0.157 0.000 1.154 2962 F CA -1.036 57.014 58.000 0.082 0.000 0.896 2962 F CB 1.057 40.106 39.000 0.082 0.000 1.313 2962 F HN 0.261 nan 8.300 nan 0.000 0.451 2963 E N 0.929 121.380 120.200 0.419 0.000 2.312 2963 E HA 0.752 5.102 4.350 -0.001 0.000 0.267 2963 E C -1.656 175.479 176.600 0.893 0.000 0.894 2963 E CA -0.967 55.703 56.400 0.450 0.000 0.773 2963 E CB 3.259 33.101 29.700 0.238 0.000 1.241 2963 E HN 0.622 nan 8.360 nan 0.000 0.432 2964 F N -0.891 119.434 119.950 0.625 0.000 2.741 2964 F HA 0.675 5.202 4.527 -0.001 0.000 0.313 2964 F C -1.728 174.174 175.800 0.171 0.000 1.153 2964 F CA -1.179 57.111 58.000 0.483 0.000 0.931 2964 F CB 1.363 40.583 39.000 0.367 0.000 1.335 2964 F HN 0.418 nan 8.300 nan 0.000 0.460 2965 R N 1.213 121.591 120.500 -0.203 0.000 2.604 2965 R HA 0.797 5.137 4.340 -0.001 0.000 0.270 2965 R C -1.950 174.333 176.300 -0.028 0.000 1.052 2965 R CA -0.616 55.222 56.100 -0.437 0.000 0.902 2965 R CB 1.953 31.676 30.300 -0.962 0.000 1.233 2965 R HN 1.060 nan 8.270 nan 0.000 0.455 2966 T N -0.629 113.922 114.554 -0.004 0.000 2.711 2966 T HA 0.382 4.731 4.350 -0.001 0.000 0.302 2966 T C -0.627 174.070 174.700 -0.005 0.000 1.373 2966 T CA -0.258 61.864 62.100 0.037 0.000 1.000 2966 T CB 2.045 71.065 68.868 0.254 0.000 1.483 2966 T HN 0.614 nan 8.240 nan 0.000 0.499 2967 T N 1.069 115.609 114.554 -0.023 0.000 3.087 2967 T HA 0.346 4.696 4.350 -0.001 0.000 0.283 2967 T C 0.218 174.918 174.700 -0.000 0.000 0.956 2967 T CA -0.113 61.978 62.100 -0.015 0.000 0.894 2967 T CB 0.157 69.006 68.868 -0.032 0.000 1.160 2967 T HN 0.342 nan 8.240 nan 0.000 0.532 2968 R N 1.909 122.412 120.500 0.006 0.000 2.532 2968 R HA 0.345 4.685 4.340 -0.001 0.000 0.295 2968 R C -1.810 174.530 176.300 0.068 0.000 0.968 2968 R CA -1.959 54.152 56.100 0.018 0.000 0.916 2968 R CB 1.249 31.539 30.300 -0.017 0.000 1.124 2968 R HN -0.040 nan 8.270 nan 0.000 0.463 2969 P HA -0.021 nan 4.420 nan 0.000 0.227 2969 P C -0.237 177.113 177.300 0.083 0.000 1.161 2969 P CA 0.840 63.983 63.100 0.072 0.000 0.788 2969 P CB 0.568 32.296 31.700 0.047 0.000 0.822 2970 T N -0.590 114.010 114.554 0.076 0.000 2.886 2970 T HA 0.665 5.014 4.350 -0.001 0.000 0.292 2970 T C -0.299 174.455 174.700 0.091 0.000 1.012 2970 T CA -0.443 61.703 62.100 0.077 0.000 0.982 2970 T CB 2.116 71.015 68.868 0.051 0.000 1.018 2970 T HN 0.173 nan 8.240 nan 0.000 0.451 2971 G N 0.783 109.643 108.800 0.101 0.000 2.402 2971 G HA2 0.419 4.379 3.960 -0.001 0.000 0.301 2971 G HA3 0.419 4.379 3.960 -0.001 0.000 0.301 2971 G C -1.402 173.541 174.900 0.072 0.000 1.615 2971 G CA -0.773 44.398 45.100 0.118 0.000 0.889 2971 G HN 0.713 nan 8.290 nan 0.000 0.647 2972 V N 2.320 122.262 119.914 0.047 0.000 2.572 2972 V HA 0.249 4.369 4.120 -0.001 0.000 0.291 2972 V C 1.281 177.273 176.094 -0.171 0.000 1.039 2972 V CA 0.115 62.408 62.300 -0.011 0.000 1.055 2972 V CB 1.185 33.044 31.823 0.059 0.000 0.969 2972 V HN 0.686 nan 8.190 nan 0.000 0.482 2973 L N 4.191 125.250 121.223 -0.275 0.000 2.347 2973 L HA 0.458 4.797 4.340 -0.001 0.000 0.196 2973 L C 0.287 176.896 176.870 -0.435 0.000 1.072 2973 L CA 0.693 55.204 54.840 -0.549 0.000 0.817 2973 L CB 0.381 42.084 42.059 -0.594 0.000 1.029 2973 L HN 0.461 nan 8.230 nan 0.000 0.478 2974 L N -0.810 120.257 121.223 -0.261 0.000 2.506 2974 L HA 0.741 5.080 4.340 -0.001 0.000 0.257 2974 L C -1.541 175.290 176.870 -0.065 0.000 0.964 2974 L CA -0.456 54.279 54.840 -0.174 0.000 0.836 2974 L CB 2.336 44.239 42.059 -0.260 0.000 1.384 2974 L HN -0.016 nan 8.230 nan 0.000 0.410 2975 G N 4.056 112.843 108.800 -0.022 0.000 2.766 2975 G HA2 0.559 4.518 3.960 -0.001 0.000 0.297 2975 G HA3 0.559 4.518 3.960 -0.001 0.000 0.297 2975 G C -2.313 172.587 174.900 -0.000 0.000 1.431 2975 G CA -0.367 44.720 45.100 -0.021 0.000 1.042 2975 G HN 0.731 nan 8.290 nan 0.000 0.542 2976 I N 1.372 121.930 120.570 -0.020 0.000 2.534 2976 I HA 0.763 4.932 4.170 -0.001 0.000 0.286 2976 I C -1.162 174.966 176.117 0.018 0.000 1.094 2976 I CA -0.515 60.781 61.300 -0.007 0.000 1.055 2976 I CB 1.836 39.818 38.000 -0.030 0.000 1.225 2976 I HN 0.572 nan 8.210 nan 0.000 0.435 2977 S N 4.598 120.308 115.700 0.015 0.000 2.541 2977 S HA 0.513 4.982 4.470 -0.001 0.000 0.271 2977 S C -0.814 173.828 174.600 0.069 0.000 1.133 2977 S CA -0.377 57.845 58.200 0.037 0.000 0.876 2977 S CB 2.051 65.204 63.200 -0.079 0.000 1.105 2977 S HN 0.768 nan 8.310 nan 0.000 0.470 2978 S N 1.635 117.429 115.700 0.156 0.000 2.614 2978 S HA 0.310 4.779 4.470 -0.001 0.000 0.265 2978 S C 0.615 175.336 174.600 0.201 0.000 1.303 2978 S CA -0.177 58.118 58.200 0.158 0.000 1.000 2978 S CB 0.723 64.018 63.200 0.158 0.000 0.935 2978 S HN 0.735 nan 8.310 nan 0.000 0.551 2979 Q N 1.342 121.232 119.800 0.150 0.000 2.392 2979 Q HA 0.206 4.545 4.340 -0.001 0.000 0.203 2979 Q C 1.189 177.339 176.000 0.250 0.000 0.917 2979 Q CA 0.701 56.581 55.803 0.128 0.000 0.939 2979 Q CB 0.136 28.910 28.738 0.060 0.000 1.063 2979 Q HN 0.650 nan 8.270 nan 0.000 0.516 2980 K N -0.477 120.075 120.400 0.254 0.000 2.214 2980 K HA 0.295 4.614 4.320 -0.001 0.000 0.210 2980 K C 0.622 177.263 176.600 0.068 0.000 1.036 2980 K CA 0.663 57.050 56.287 0.166 0.000 0.958 2980 K CB 0.600 33.142 32.500 0.070 0.000 0.973 2980 K HN 0.059 nan 8.250 nan 0.000 0.466 2981 M N 0.826 120.406 119.600 -0.033 0.000 2.520 2981 M HA 0.285 4.764 4.480 -0.001 0.000 0.280 2981 M C -1.975 174.226 176.300 -0.166 0.000 1.232 2981 M CA -0.958 54.125 55.300 -0.362 0.000 0.892 2981 M CB 2.536 34.987 32.600 -0.249 0.000 1.728 2981 M HN 0.038 nan 8.290 nan 0.000 0.475 2982 D N -0.179 120.070 120.400 -0.252 0.000 10.684 2982 D HA 0.314 4.953 4.640 -0.001 0.000 0.325 2982 D C -0.600 175.795 176.300 0.158 0.000 3.125 2982 D CA 1.722 55.705 54.000 -0.027 0.000 2.753 2982 D CB -0.495 40.307 40.800 0.003 0.000 1.213 2982 D HN 1.222 nan 8.370 nan 0.000 0.939 2983 G N -0.516 108.355 108.800 0.118 0.000 2.451 2983 G HA2 0.655 4.614 3.960 -0.001 0.000 0.292 2983 G HA3 0.655 4.614 3.960 -0.001 0.000 0.292 2983 G C -1.713 173.212 174.900 0.042 0.000 1.427 2983 G CA -0.446 44.729 45.100 0.124 0.000 0.792 2983 G HN 0.584 nan 8.290 nan 0.000 0.498 2984 M N 0.147 119.767 119.600 0.034 0.000 2.520 2984 M HA 0.772 5.251 4.480 -0.001 0.000 0.283 2984 M C -0.910 175.423 176.300 0.055 0.000 1.237 2984 M CA -0.160 55.154 55.300 0.024 0.000 0.885 2984 M CB 1.677 34.316 32.600 0.065 0.000 1.727 2984 M HN 1.827 nan 8.290 nan 0.000 0.468 2985 G N 3.186 112.057 108.800 0.119 0.000 2.601 2985 G HA2 0.687 4.646 3.960 -0.001 0.000 0.291 2985 G HA3 0.687 4.646 3.960 -0.001 0.000 0.291 2985 G C -2.251 172.799 174.900 0.250 0.000 1.456 2985 G CA -0.668 44.514 45.100 0.138 0.000 0.804 2985 G HN 0.720 nan 8.290 nan 0.000 0.499 2986 I N 0.756 121.411 120.570 0.141 0.000 2.533 2986 I HA 0.519 4.688 4.170 -0.001 0.000 0.290 2986 I C -0.519 175.610 176.117 0.020 0.000 1.056 2986 I CA -0.686 60.678 61.300 0.107 0.000 1.057 2986 I CB 2.408 40.430 38.000 0.037 0.000 1.240 2986 I HN 0.828 nan 8.210 nan 0.000 0.423 2987 E N 5.971 126.196 120.200 0.041 0.000 2.430 2987 E HA 0.545 4.895 4.350 -0.001 0.000 0.279 2987 E C -1.623 174.988 176.600 0.017 0.000 1.003 2987 E CA -1.126 55.281 56.400 0.011 0.000 0.801 2987 E CB 2.188 31.939 29.700 0.086 0.000 1.313 2987 E HN 0.238 nan 8.360 nan 0.000 0.459 2988 M N 2.193 121.803 119.600 0.017 0.000 2.088 2988 M HA 0.393 4.872 4.480 -0.001 0.000 0.346 2988 M C -1.135 175.214 176.300 0.081 0.000 1.111 2988 M CA -0.627 54.710 55.300 0.063 0.000 1.017 2988 M CB 0.755 33.416 32.600 0.103 0.000 1.568 2988 M HN 0.554 nan 8.290 nan 0.000 0.445 2989 I N 3.111 123.732 120.570 0.084 0.000 2.439 2989 I HA 0.160 4.329 4.170 -0.001 0.000 0.283 2989 I C 0.115 176.271 176.117 0.064 0.000 1.023 2989 I CA -0.369 60.977 61.300 0.077 0.000 1.100 2989 I CB 1.200 39.255 38.000 0.091 0.000 1.238 2989 I HN 0.724 nan 8.210 nan 0.000 0.445 2990 D N 5.822 126.255 120.400 0.055 0.000 2.697 2990 D HA -0.241 4.399 4.640 -0.001 0.000 0.238 2990 D C 0.800 177.125 176.300 0.043 0.000 1.152 2990 D CA 1.543 55.569 54.000 0.043 0.000 0.666 2990 D CB -0.290 40.530 40.800 0.035 0.000 1.037 2990 D HN 0.858 nan 8.370 nan 0.000 0.423 2991 E N -2.579 117.655 120.200 0.057 0.000 3.975 2991 E HA -0.292 4.057 4.350 -0.001 0.000 0.342 2991 E C -0.101 176.535 176.600 0.060 0.000 0.677 2991 E CA 1.447 57.882 56.400 0.059 0.000 1.238 2991 E CB -0.848 28.875 29.700 0.037 0.000 1.665 2991 E HN 0.582 nan 8.360 nan 0.000 0.429 2992 K N 0.663 121.098 120.400 0.058 0.000 2.118 2992 K HA 0.660 4.979 4.320 -0.001 0.000 0.254 2992 K C -0.403 176.259 176.600 0.104 0.000 0.961 2992 K CA -0.635 55.688 56.287 0.059 0.000 0.876 2992 K CB 1.810 34.329 32.500 0.032 0.000 1.077 2992 K HN -0.018 nan 8.250 nan 0.000 0.440 2993 L N 3.152 124.465 121.223 0.150 0.000 2.287 2993 L HA 0.450 4.790 4.340 -0.001 0.000 0.287 2993 L C -1.182 175.750 176.870 0.103 0.000 1.022 2993 L CA -0.279 54.643 54.840 0.137 0.000 0.814 2993 L CB 0.657 42.828 42.059 0.187 0.000 1.217 2993 L HN 0.564 nan 8.230 nan 0.000 0.420 2994 M N 4.842 124.471 119.600 0.048 0.000 2.528 2994 M HA 0.429 4.908 4.480 -0.001 0.000 0.321 2994 M C -1.375 174.889 176.300 -0.061 0.000 1.153 2994 M CA -0.576 54.695 55.300 -0.048 0.000 0.951 2994 M CB 2.460 34.993 32.600 -0.111 0.000 1.705 2994 M HN 0.408 nan 8.290 nan 0.000 0.451 2995 F N 3.259 122.990 119.950 -0.365 0.000 2.499 2995 F HA 0.503 5.029 4.527 -0.002 0.000 0.333 2995 F C -1.103 174.443 175.800 -0.424 0.000 1.138 2995 F CA -0.762 57.070 58.000 -0.280 0.000 0.945 2995 F CB 0.717 39.637 39.000 -0.134 0.000 1.181 2995 F HN 0.504 nan 8.300 nan 0.000 0.435 2996 H N 4.623 123.589 119.070 -0.173 0.000 2.621 2996 H HA 0.827 5.382 4.556 -0.002 0.000 0.360 2996 H C -1.052 173.936 175.328 -0.566 0.000 1.163 2996 H CA -0.970 54.856 56.048 -0.369 0.000 1.194 2996 H CB 2.593 32.255 29.762 -0.168 0.000 1.649 2996 H HN 0.390 nan 8.280 nan 0.000 0.532 2997 V N 1.646 121.194 119.914 -0.609 0.000 2.969 2997 V HA 0.123 4.242 4.120 -0.001 0.000 0.304 2997 V C -0.965 174.781 176.094 -0.580 0.000 1.192 2997 V CA -0.754 61.150 62.300 -0.660 0.000 0.962 2997 V CB 2.767 34.020 31.823 -0.950 0.000 1.045 2997 V HN 0.757 nan 8.190 nan 0.000 0.428 2998 D N 2.519 122.795 120.400 -0.208 0.000 2.575 2998 D HA 0.352 4.992 4.640 -0.001 0.000 0.250 2998 D C -0.029 176.289 176.300 0.031 0.000 1.279 2998 D CA -0.343 53.641 54.000 -0.028 0.000 0.925 2998 D CB 1.422 42.207 40.800 -0.026 0.000 1.261 2998 D HN 0.419 nan 8.370 nan 0.000 0.567 2999 N N 1.858 120.638 118.700 0.134 0.000 2.383 2999 N HA 0.180 4.919 4.740 -0.001 0.000 0.192 2999 N C 1.233 176.758 175.510 0.024 0.000 1.141 2999 N CA 0.756 53.860 53.050 0.090 0.000 0.851 2999 N CB 0.954 39.522 38.487 0.134 0.000 0.976 2999 N HN 0.747 nan 8.380 nan 0.000 0.465 3000 G N -0.582 108.210 108.800 -0.014 0.000 2.192 3000 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.193 3000 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.193 3000 G C 0.564 175.430 174.900 -0.056 0.000 0.999 3000 G CA 0.128 45.190 45.100 -0.064 0.000 0.659 3000 G HN 0.471 nan 8.290 nan 0.000 0.503 3001 A N -0.294 122.516 122.820 -0.016 0.000 2.508 3001 A HA 0.789 5.109 4.320 -0.001 0.000 0.250 3001 A C 1.208 178.794 177.584 0.003 0.000 1.208 3001 A CA 1.253 53.280 52.037 -0.017 0.000 0.960 3001 A CB 0.505 19.494 19.000 -0.017 0.000 1.099 3001 A HN 2.333 nan 8.150 nan 0.000 0.542 3002 G N -0.463 108.353 108.800 0.028 0.000 2.326 3002 G HA2 0.234 4.194 3.960 -0.001 0.000 0.478 3002 G HA3 0.234 4.194 3.960 -0.001 0.000 0.478 3002 G C -0.815 174.178 174.900 0.155 0.000 1.551 3002 G CA -0.830 44.304 45.100 0.057 0.000 0.946 3002 G HN 0.436 nan 8.290 nan 0.000 0.671 3003 R N 0.622 121.188 120.500 0.111 0.000 2.389 3003 R HA 0.618 4.957 4.340 -0.001 0.000 0.295 3003 R C -0.202 176.224 176.300 0.210 0.000 1.075 3003 R CA -0.314 55.843 56.100 0.096 0.000 1.005 3003 R CB 0.120 30.434 30.300 0.022 0.000 0.987 3003 R HN 0.609 nan 8.270 nan 0.000 0.452 3004 F N 0.227 120.176 119.950 -0.000 0.000 2.546 3004 F HA 0.597 5.123 4.527 -0.001 0.000 0.320 3004 F C -0.743 175.045 175.800 -0.019 0.000 1.076 3004 F CA -0.970 57.024 58.000 -0.009 0.000 0.928 3004 F CB 1.950 40.928 39.000 -0.036 0.000 1.189 3004 F HN 0.187 nan 8.300 nan 0.000 0.465 3005 T N 1.354 115.960 114.554 0.086 0.000 2.906 3005 T HA 0.780 5.129 4.350 -0.001 0.000 0.295 3005 T C -1.014 173.677 174.700 -0.015 0.000 1.061 3005 T CA -0.814 61.252 62.100 -0.056 0.000 1.000 3005 T CB 1.823 70.694 68.868 0.006 0.000 1.103 3005 T HN 0.951 nan 8.240 nan 0.000 0.486 3006 A N 2.376 125.163 122.820 -0.054 0.000 2.343 3006 A HA 0.856 5.175 4.320 -0.001 0.000 0.316 3006 A C -0.834 176.778 177.584 0.048 0.000 1.104 3006 A CA -0.691 51.377 52.037 0.052 0.000 0.768 3006 A CB 0.468 19.551 19.000 0.139 0.000 1.213 3006 A HN 0.817 nan 8.150 nan 0.000 0.456 3007 I N 1.885 122.499 120.570 0.074 0.000 2.465 3007 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 3007 I C -1.310 174.896 176.117 0.148 0.000 1.014 3007 I CA -0.638 60.712 61.300 0.084 0.000 1.093 3007 I CB 2.019 40.049 38.000 0.050 0.000 1.267 3007 I HN 0.745 nan 8.210 nan 0.000 0.431 3008 Y N 5.452 125.767 120.300 0.026 0.000 2.356 3008 Y HA 0.410 4.959 4.550 -0.001 0.000 0.334 3008 Y C -0.888 175.030 175.900 0.031 0.000 0.958 3008 Y CA -0.811 57.306 58.100 0.029 0.000 1.196 3008 Y CB 1.007 39.485 38.460 0.029 0.000 1.137 3008 Y HN 0.451 nan 8.280 nan 0.000 0.485 3009 D N 5.408 125.504 120.400 -0.505 0.000 2.460 3009 D HA 0.470 5.109 4.640 -0.001 0.000 0.232 3009 D C -0.679 175.212 176.300 -0.681 0.000 1.079 3009 D CA -0.259 53.476 54.000 -0.440 0.000 0.864 3009 D CB 0.905 41.587 40.800 -0.195 0.000 1.048 3009 D HN 0.749 nan 8.370 nan 0.000 0.523 3010 A N 3.495 125.888 122.820 -0.712 0.000 2.511 3010 A HA 0.162 4.481 4.320 -0.001 0.000 0.242 3010 A C 1.464 178.917 177.584 -0.218 0.000 1.069 3010 A CA -0.029 51.726 52.037 -0.470 0.000 0.763 3010 A CB 0.171 19.103 19.000 -0.113 0.000 1.001 3010 A HN 0.724 nan 8.150 nan 0.000 0.498 3011 E N 2.348 122.456 120.200 -0.154 0.000 2.153 3011 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 3011 E C -0.018 176.522 176.600 -0.099 0.000 0.988 3011 E CA 0.778 57.116 56.400 -0.104 0.000 0.811 3011 E CB -0.284 29.374 29.700 -0.071 0.000 0.746 3011 E HN 0.675 nan 8.360 nan 0.000 0.466 3012 I N 3.153 123.639 120.570 -0.140 0.000 2.312 3012 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 3012 I C -2.241 173.861 176.117 -0.025 0.000 1.031 3012 I CA -2.581 58.650 61.300 -0.116 0.000 1.293 3012 I CB 0.960 38.805 38.000 -0.258 0.000 1.403 3012 I HN -0.190 nan 8.210 nan 0.000 0.484 3013 P HA -0.012 nan 4.420 nan 0.000 0.261 3013 P C 0.812 178.142 177.300 0.050 0.000 1.183 3013 P CA 0.638 63.745 63.100 0.012 0.000 0.761 3013 P CB 0.456 32.159 31.700 0.005 0.000 0.785 3014 G N 2.132 110.963 108.800 0.050 0.000 2.168 3014 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.257 3014 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.257 3014 G C 1.109 176.072 174.900 0.104 0.000 0.997 3014 G CA 0.509 45.647 45.100 0.063 0.000 0.708 3014 G HN 0.740 nan 8.290 nan 0.000 0.520 3015 H N -0.693 118.377 119.070 -0.001 0.000 2.319 3015 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 3015 H C 2.652 177.939 175.328 -0.067 0.000 1.092 3015 H CA 1.710 57.765 56.048 0.011 0.000 1.302 3015 H CB 0.106 29.880 29.762 0.019 0.000 1.373 3015 H HN 0.406 nan 8.280 nan 0.000 0.497 3016 M N 0.537 120.047 119.600 -0.149 0.000 2.213 3016 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 3016 M C 2.055 178.291 176.300 -0.107 0.000 1.062 3016 M CA 0.743 55.848 55.300 -0.324 0.000 1.105 3016 M CB -1.038 31.559 32.600 -0.004 0.000 1.385 3016 M HN 0.446 nan 8.290 nan 0.000 0.417 3017 C N 0.304 119.607 119.300 0.006 0.000 2.469 3017 C HA 0.348 4.807 4.460 -0.001 0.000 0.298 3017 C C 1.354 176.359 174.990 0.025 0.000 1.436 3017 C CA -0.954 58.091 59.018 0.046 0.000 1.783 3017 C CB -2.117 25.664 27.740 0.067 0.000 2.726 3017 C HN 0.529 nan 8.230 nan 0.000 0.541 3018 N N 0.895 119.609 118.700 0.024 0.000 2.398 3018 N HA 0.188 4.927 4.740 -0.001 0.000 0.188 3018 N C 1.331 176.826 175.510 -0.026 0.000 1.122 3018 N CA 0.799 53.860 53.050 0.018 0.000 0.866 3018 N CB -0.230 38.285 38.487 0.045 0.000 0.970 3018 N HN 0.854 nan 8.380 nan 0.000 0.462 3019 G N -0.617 108.147 108.800 -0.061 0.000 2.175 3019 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 3019 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 3019 G C -0.292 174.473 174.900 -0.224 0.000 0.982 3019 G CA 0.181 45.205 45.100 -0.125 0.000 0.641 3019 G HN 0.506 nan 8.290 nan 0.000 0.527 3020 Q N -1.392 118.258 119.800 -0.251 0.000 2.240 3020 Q HA 0.569 4.908 4.340 -0.001 0.000 0.260 3020 Q C -0.328 175.313 176.000 -0.599 0.000 1.018 3020 Q CA -1.087 54.502 55.803 -0.356 0.000 0.898 3020 Q CB 1.193 29.775 28.738 -0.259 0.000 1.301 3020 Q HN 0.333 nan 8.270 nan 0.000 0.469 3021 W N 1.255 122.297 121.300 -0.429 0.000 2.190 3021 W HA 0.139 4.798 4.660 -0.001 0.000 0.330 3021 W C 0.223 176.276 176.519 -0.776 0.000 1.299 3021 W CA 0.258 57.338 57.345 -0.442 0.000 1.215 3021 W CB 0.591 29.926 29.460 -0.209 0.000 1.147 3021 W HN 0.353 nan 8.180 nan 0.000 0.563 3022 H N 1.749 120.787 119.070 -0.052 0.000 2.806 3022 H HA 0.273 4.828 4.556 -0.001 0.000 0.367 3022 H C -0.805 174.514 175.328 -0.015 0.000 1.136 3022 H CA -1.186 54.777 56.048 -0.141 0.000 1.178 3022 H CB 2.163 31.693 29.762 -0.388 0.000 1.718 3022 H HN 0.265 nan 8.280 nan 0.000 0.540 3023 K N 2.065 122.511 120.400 0.077 0.000 2.130 3023 K HA 0.532 4.851 4.320 -0.001 0.000 0.268 3023 K C -1.131 175.403 176.600 -0.111 0.000 0.983 3023 K CA -0.598 55.681 56.287 -0.013 0.000 0.893 3023 K CB 1.012 33.491 32.500 -0.035 0.000 1.066 3023 K HN 0.276 nan 8.250 nan 0.000 0.450 3024 V N 2.355 122.093 119.914 -0.293 0.000 2.808 3024 V HA 0.349 4.469 4.120 -0.001 0.000 0.308 3024 V C -0.801 175.028 176.094 -0.442 0.000 1.099 3024 V CA -0.878 61.149 62.300 -0.455 0.000 0.920 3024 V CB 1.964 33.293 31.823 -0.823 0.000 1.014 3024 V HN 0.986 nan 8.190 nan 0.000 0.425 3025 T N 1.096 115.461 114.554 -0.315 0.000 2.881 3025 T HA 0.842 5.191 4.350 -0.001 0.000 0.291 3025 T C -0.621 173.914 174.700 -0.276 0.000 0.990 3025 T CA -0.333 61.628 62.100 -0.232 0.000 0.976 3025 T CB 1.623 70.409 68.868 -0.137 0.000 0.970 3025 T HN 1.201 nan 8.240 nan 0.000 0.438 3026 A N 3.610 126.222 122.820 -0.348 0.000 2.304 3026 A HA 0.786 5.105 4.320 -0.001 0.000 0.314 3026 A C -0.197 177.208 177.584 -0.299 0.000 1.187 3026 A CA -0.895 50.749 52.037 -0.655 0.000 0.810 3026 A CB 1.141 19.333 19.000 -1.346 0.000 1.183 3026 A HN 0.900 nan 8.150 nan 0.000 0.487 3027 K N 2.239 122.638 120.400 -0.002 0.000 2.397 3027 K HA 0.421 4.741 4.320 -0.001 0.000 0.253 3027 K C -1.016 175.793 176.600 0.348 0.000 0.932 3027 K CA -0.524 55.867 56.287 0.173 0.000 0.795 3027 K CB 1.396 33.954 32.500 0.096 0.000 1.159 3027 K HN 0.682 nan 8.250 nan 0.000 0.424 3028 K N 5.367 125.941 120.400 0.289 0.000 2.307 3028 K HA 0.333 4.653 4.320 -0.001 0.000 0.263 3028 K C -1.158 175.534 176.600 0.153 0.000 0.973 3028 K CA -0.647 55.774 56.287 0.223 0.000 0.846 3028 K CB 0.683 33.300 32.500 0.195 0.000 1.100 3028 K HN 0.454 nan 8.250 nan 0.000 0.438 3029 I N 6.034 126.685 120.570 0.135 0.000 2.621 3029 I HA 0.200 4.369 4.170 -0.001 0.000 0.276 3029 I C 0.231 176.402 176.117 0.089 0.000 1.118 3029 I CA -0.404 60.954 61.300 0.096 0.000 1.159 3029 I CB 1.034 39.081 38.000 0.079 0.000 1.357 3029 I HN 0.868 nan 8.210 nan 0.000 0.513 3030 K N 1.792 122.246 120.400 0.090 0.000 6.935 3030 K HA -0.293 4.026 4.320 -0.001 0.000 0.336 3030 K C 0.655 177.325 176.600 0.116 0.000 0.625 3030 K CA 1.857 58.191 56.287 0.079 0.000 1.145 3030 K CB -0.862 31.662 32.500 0.040 0.000 0.792 3030 K HN 0.495 nan 8.250 nan 0.000 0.936 3031 N N 1.621 120.351 118.700 0.050 0.000 2.214 3031 N HA 0.064 4.803 4.740 -0.001 0.000 0.214 3031 N C -0.483 175.011 175.510 -0.027 0.000 1.132 3031 N CA 0.146 53.166 53.050 -0.050 0.000 0.856 3031 N CB 0.578 38.942 38.487 -0.205 0.000 1.020 3031 N HN 0.213 nan 8.380 nan 0.000 0.509 3032 R N 0.731 121.293 120.500 0.103 0.000 2.599 3032 R HA 0.506 4.845 4.340 -0.001 0.000 0.295 3032 R C -1.127 175.284 176.300 0.185 0.000 0.963 3032 R CA -0.417 55.754 56.100 0.118 0.000 0.883 3032 R CB 1.163 31.503 30.300 0.066 0.000 1.171 3032 R HN -0.074 nan 8.270 nan 0.000 0.450 3033 L N 2.930 124.269 121.223 0.194 0.000 2.342 3033 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 3033 L C -0.559 176.434 176.870 0.205 0.000 1.008 3033 L CA -0.819 54.143 54.840 0.203 0.000 0.818 3033 L CB 2.236 44.345 42.059 0.084 0.000 1.296 3033 L HN 0.634 nan 8.230 nan 0.000 0.427 3034 E N 3.012 123.360 120.200 0.248 0.000 2.283 3034 E HA 0.411 4.760 4.350 -0.001 0.000 0.258 3034 E C -1.567 175.112 176.600 0.131 0.000 0.893 3034 E CA -0.654 55.840 56.400 0.156 0.000 0.798 3034 E CB 2.980 32.740 29.700 0.100 0.000 1.242 3034 E HN 0.221 nan 8.360 nan 0.000 0.414 3035 L N 3.826 125.108 121.223 0.099 0.000 2.305 3035 L HA 0.453 4.792 4.340 -0.001 0.000 0.284 3035 L C -1.482 175.347 176.870 -0.068 0.000 1.013 3035 L CA -0.748 54.088 54.840 -0.006 0.000 0.819 3035 L CB 1.601 43.697 42.059 0.061 0.000 1.227 3035 L HN 0.295 nan 8.230 nan 0.000 0.417 3036 V N 5.987 125.818 119.914 -0.138 0.000 2.407 3036 V HA 0.532 4.651 4.120 -0.001 0.000 0.291 3036 V C -0.505 175.442 176.094 -0.246 0.000 1.018 3036 V CA -0.665 61.538 62.300 -0.161 0.000 0.842 3036 V CB 1.649 33.409 31.823 -0.106 0.000 0.996 3036 V HN 0.496 nan 8.190 nan 0.000 0.426 3037 V N 3.643 123.328 119.914 -0.382 0.000 2.409 3037 V HA 0.458 4.577 4.120 -0.001 0.000 0.291 3037 V C 0.230 176.143 176.094 -0.302 0.000 1.020 3037 V CA -0.601 61.438 62.300 -0.435 0.000 0.848 3037 V CB 1.429 32.741 31.823 -0.852 0.000 0.990 3037 V HN 0.951 nan 8.190 nan 0.000 0.430 3038 D N 4.178 124.509 120.400 -0.115 0.000 2.737 3038 D HA -0.219 4.420 4.640 -0.001 0.000 0.233 3038 D C 1.354 177.642 176.300 -0.020 0.000 1.155 3038 D CA 1.791 55.788 54.000 -0.005 0.000 0.667 3038 D CB -1.060 39.814 40.800 0.124 0.000 1.060 3038 D HN 1.443 nan 8.370 nan 0.000 0.427 3039 G N -0.840 107.925 108.800 -0.059 0.000 2.199 3039 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 3039 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 3039 G C 0.093 174.973 174.900 -0.033 0.000 0.982 3039 G CA 0.112 45.191 45.100 -0.035 0.000 0.632 3039 G HN 0.407 nan 8.290 nan 0.000 0.529 3040 N N 1.134 119.794 118.700 -0.066 0.000 2.426 3040 N HA 0.374 5.113 4.740 -0.001 0.000 0.257 3040 N C -0.084 175.394 175.510 -0.054 0.000 1.002 3040 N CA -0.079 52.960 53.050 -0.018 0.000 0.942 3040 N CB 1.483 40.023 38.487 0.088 0.000 1.112 3040 N HN 0.662 nan 8.380 nan 0.000 0.499 3041 Q N 1.574 121.374 119.800 0.001 0.000 2.235 3041 Q HA 0.505 4.844 4.340 -0.001 0.000 0.250 3041 Q C -1.255 174.779 176.000 0.057 0.000 0.909 3041 Q CA -0.488 55.321 55.803 0.010 0.000 0.910 3041 Q CB 1.003 29.749 28.738 0.013 0.000 1.223 3041 Q HN 0.260 nan 8.270 nan 0.000 0.432 3042 V N 3.904 123.858 119.914 0.067 0.000 2.623 3042 V HA 0.306 4.425 4.120 -0.001 0.000 0.304 3042 V C -1.107 175.044 176.094 0.096 0.000 1.054 3042 V CA -0.871 61.488 62.300 0.098 0.000 0.882 3042 V CB 2.163 34.073 31.823 0.145 0.000 1.002 3042 V HN 0.862 nan 8.190 nan 0.000 0.424 3043 D N 2.572 123.024 120.400 0.088 0.000 2.385 3043 D HA 0.901 5.540 4.640 -0.001 0.000 0.254 3043 D C -0.120 176.239 176.300 0.097 0.000 1.053 3043 D CA -0.119 53.936 54.000 0.092 0.000 0.992 3043 D CB 2.206 43.048 40.800 0.071 0.000 1.145 3043 D HN 0.851 nan 8.370 nan 0.000 0.523 3044 A N 0.367 123.253 122.820 0.110 0.000 2.594 3044 A HA 0.623 4.943 4.320 -0.001 0.000 0.295 3044 A C -1.451 176.204 177.584 0.117 0.000 1.071 3044 A CA -0.599 51.512 52.037 0.123 0.000 0.685 3044 A CB 2.055 21.147 19.000 0.153 0.000 1.285 3044 A HN 0.323 nan 8.150 nan 0.000 0.405 3045 Q N 0.265 120.107 119.800 0.070 0.000 2.345 3045 Q HA 0.618 4.958 4.340 -0.001 0.000 0.275 3045 Q C -0.726 175.141 176.000 -0.222 0.000 1.063 3045 Q CA -0.151 55.617 55.803 -0.058 0.000 0.819 3045 Q CB 2.224 30.933 28.738 -0.050 0.000 1.356 3045 Q HN 0.990 nan 8.270 nan 0.000 0.418 3046 S N 3.214 118.563 115.700 -0.584 0.000 2.565 3046 S HA 0.439 4.908 4.470 -0.001 0.000 0.274 3046 S C -1.781 172.600 174.600 -0.366 0.000 1.309 3046 S CA -1.229 56.476 58.200 -0.825 0.000 1.043 3046 S CB 0.594 62.918 63.200 -1.460 0.000 0.939 3046 S HN 0.663 nan 8.310 nan 0.000 0.504 3047 P HA 0.010 nan 4.420 nan 0.000 0.220 3047 P C -0.021 177.204 177.300 -0.125 0.000 1.152 3047 P CA 0.501 63.525 63.100 -0.127 0.000 0.812 3047 P CB 0.079 31.737 31.700 -0.070 0.000 0.792 3048 N N -0.455 118.151 118.700 -0.156 0.000 2.479 3048 N HA 0.082 4.822 4.740 -0.001 0.000 0.285 3048 N C 0.740 176.163 175.510 -0.145 0.000 1.075 3048 N CA 0.157 53.135 53.050 -0.120 0.000 0.967 3048 N CB 1.306 39.738 38.487 -0.091 0.000 1.137 3048 N HN -0.100 nan 8.380 nan 0.000 0.472 3049 S N 2.478 118.119 115.700 -0.099 0.000 2.514 3049 S HA 0.114 4.584 4.470 -0.001 0.000 0.223 3049 S C 1.882 176.443 174.600 -0.064 0.000 1.046 3049 S CA 0.307 58.453 58.200 -0.089 0.000 0.914 3049 S CB -0.112 63.047 63.200 -0.068 0.000 0.807 3049 S HN 0.588 nan 8.310 nan 0.000 0.497 3050 A N 1.895 124.684 122.820 -0.051 0.000 1.908 3050 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 3050 A C 1.399 178.965 177.584 -0.029 0.000 1.181 3050 A CA 1.219 53.234 52.037 -0.036 0.000 0.627 3050 A CB -0.730 18.252 19.000 -0.032 0.000 0.818 3050 A HN 0.469 nan 8.150 nan 0.000 0.445 3051 S N -0.683 114.999 115.700 -0.030 0.000 2.457 3051 S HA 0.424 4.893 4.470 -0.001 0.000 0.289 3051 S C 0.887 175.485 174.600 -0.002 0.000 1.163 3051 S CA 0.119 58.312 58.200 -0.012 0.000 1.078 3051 S CB 1.307 64.504 63.200 -0.005 0.000 0.987 3051 S HN 0.612 nan 8.310 nan 0.000 0.482 3052 T N -1.250 113.310 114.554 0.010 0.000 3.058 3052 T HA 0.294 4.643 4.350 -0.001 0.000 0.278 3052 T C 0.364 175.091 174.700 0.044 0.000 0.974 3052 T CA -0.295 61.820 62.100 0.025 0.000 0.893 3052 T CB 0.350 69.224 68.868 0.010 0.000 1.138 3052 T HN 0.363 nan 8.240 nan 0.000 0.529 3053 S N 0.856 116.578 115.700 0.037 0.000 2.521 3053 S HA 0.737 5.206 4.470 -0.001 0.000 0.295 3053 S C -0.673 173.949 174.600 0.038 0.000 1.098 3053 S CA -0.574 57.647 58.200 0.035 0.000 0.999 3053 S CB 1.275 64.484 63.200 0.016 0.000 1.034 3053 S HN 0.598 nan 8.310 nan 0.000 0.483 3054 A N 3.777 126.624 122.820 0.045 0.000 2.621 3054 A HA 0.359 4.678 4.320 -0.001 0.000 0.329 3054 A C -0.366 177.241 177.584 0.038 0.000 1.458 3054 A CA -0.541 51.523 52.037 0.044 0.000 1.052 3054 A CB -0.151 18.881 19.000 0.054 0.000 1.142 3054 A HN 0.779 nan 8.150 nan 0.000 0.523 3055 D N 3.456 123.871 120.400 0.025 0.000 2.498 3055 D HA 0.122 4.761 4.640 -0.001 0.000 0.229 3055 D C 0.728 177.048 176.300 0.033 0.000 1.188 3055 D CA 0.648 54.659 54.000 0.018 0.000 1.028 3055 D CB 0.390 41.194 40.800 0.007 0.000 1.087 3055 D HN 0.627 nan 8.370 nan 0.000 0.510 3056 T N -1.145 113.436 114.554 0.044 0.000 2.937 3056 T HA 0.491 4.840 4.350 -0.001 0.000 0.283 3056 T C 0.315 175.040 174.700 0.042 0.000 1.012 3056 T CA -0.946 61.193 62.100 0.064 0.000 0.997 3056 T CB 2.186 71.115 68.868 0.103 0.000 1.136 3056 T HN 0.072 nan 8.240 nan 0.000 0.551 3057 N N 0.321 119.053 118.700 0.053 0.000 2.861 3057 N HA 0.209 4.948 4.740 -0.001 0.000 0.203 3057 N C -2.107 173.432 175.510 0.049 0.000 1.339 3057 N CA -0.261 52.810 53.050 0.036 0.000 1.208 3057 N CB 0.236 38.733 38.487 0.016 0.000 1.579 3057 N HN 0.756 nan 8.380 nan 0.000 0.583 3058 D N -0.504 119.936 120.400 0.067 0.000 2.614 3058 D HA 0.583 5.222 4.640 -0.001 0.000 0.264 3058 D C -2.654 173.637 176.300 -0.014 0.000 1.092 3058 D CA -1.319 52.704 54.000 0.038 0.000 1.071 3058 D CB 1.560 42.392 40.800 0.053 0.000 1.443 3058 D HN 0.050 nan 8.370 nan 0.000 0.528 3059 P HA 0.211 nan 4.420 nan 0.000 0.274 3059 P C -0.934 176.056 177.300 -0.516 0.000 1.237 3059 P CA -0.444 62.424 63.100 -0.387 0.000 0.793 3059 P CB 0.661 31.946 31.700 -0.691 0.000 0.977 3060 V N 3.129 122.744 119.914 -0.498 0.000 2.311 3060 V HA 0.292 4.411 4.120 -0.001 0.000 0.275 3060 V C -0.215 175.655 176.094 -0.373 0.000 1.022 3060 V CA -0.159 61.901 62.300 -0.400 0.000 0.830 3060 V CB -0.726 30.852 31.823 -0.409 0.000 1.012 3060 V HN 0.383 nan 8.190 nan 0.000 0.452 3061 F N 3.581 123.518 119.950 -0.022 0.000 2.385 3061 F HA 0.626 5.152 4.527 -0.001 0.000 0.336 3061 F C 0.249 176.078 175.800 0.050 0.000 1.100 3061 F CA -0.646 57.390 58.000 0.060 0.000 1.116 3061 F CB 1.686 40.695 39.000 0.015 0.000 1.166 3061 F HN 0.160 nan 8.300 nan 0.000 0.511 3062 V N 1.747 121.876 119.914 0.358 0.000 2.531 3062 V HA 0.609 4.728 4.120 -0.001 0.000 0.301 3062 V C 0.430 176.617 176.094 0.155 0.000 1.034 3062 V CA -0.309 62.099 62.300 0.180 0.000 0.865 3062 V CB 1.025 33.033 31.823 0.307 0.000 0.995 3062 V HN 1.010 nan 8.190 nan 0.000 0.424 3063 G N 3.110 111.821 108.800 -0.148 0.000 2.199 3063 G HA2 0.128 4.087 3.960 -0.001 0.000 0.254 3063 G HA3 0.128 4.087 3.960 -0.001 0.000 0.254 3063 G C 0.665 175.622 174.900 0.095 0.000 0.982 3063 G CA 0.120 45.130 45.100 -0.151 0.000 0.632 3063 G HN 2.116 nan 8.290 nan 0.000 0.529 3064 G N -1.338 107.546 108.800 0.140 0.000 2.345 3064 G HA2 0.713 4.672 3.960 -0.001 0.000 0.285 3064 G HA3 0.713 4.672 3.960 -0.001 0.000 0.285 3064 G C -0.792 174.033 174.900 -0.125 0.000 1.297 3064 G CA 0.009 45.136 45.100 0.045 0.000 0.875 3064 G HN 1.817 nan 8.290 nan 0.000 0.506 3065 F N -2.509 117.017 119.950 -0.707 0.000 2.713 3065 F HA 0.809 5.335 4.527 -0.001 0.000 0.311 3065 F C -3.051 171.999 175.800 -1.250 0.000 1.141 3065 F CA -2.389 54.788 58.000 -1.372 0.000 0.939 3065 F CB 0.700 39.087 39.000 -1.021 0.000 1.325 3065 F HN 0.477 nan 8.300 nan 0.000 0.453 3066 P HA 0.233 nan 4.420 nan 0.000 0.265 3066 P C 0.063 177.145 177.300 -0.364 0.000 1.193 3066 P CA 0.249 63.017 63.100 -0.552 0.000 0.765 3066 P CB 0.643 32.155 31.700 -0.313 0.000 0.823 3067 G N 1.799 110.434 108.800 -0.275 0.000 2.380 3067 G HA2 0.332 4.291 3.960 -0.001 0.000 0.242 3067 G HA3 0.332 4.291 3.960 -0.001 0.000 0.242 3067 G C 1.044 175.889 174.900 -0.091 0.000 1.298 3067 G CA 0.248 45.219 45.100 -0.214 0.000 0.878 3067 G HN 0.870 nan 8.290 nan 0.000 0.542 3068 G N 0.784 109.556 108.800 -0.046 0.000 2.195 3068 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.246 3068 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.246 3068 G C 0.513 175.419 174.900 0.010 0.000 0.984 3068 G CA 0.318 45.412 45.100 -0.010 0.000 0.633 3068 G HN 0.722 nan 8.290 nan 0.000 0.525 3069 L N 0.754 122.013 121.223 0.060 0.000 2.418 3069 L HA 0.375 4.714 4.340 -0.001 0.000 0.265 3069 L C 0.323 177.115 176.870 -0.130 0.000 1.143 3069 L CA -0.904 53.928 54.840 -0.013 0.000 0.809 3069 L CB 0.552 42.593 42.059 -0.031 0.000 1.124 3069 L HN 0.056 nan 8.230 nan 0.000 0.456 3070 N N 2.039 120.570 118.700 -0.280 0.000 2.499 3070 N HA 0.195 4.934 4.740 -0.001 0.000 0.281 3070 N C -0.711 174.360 175.510 -0.732 0.000 1.098 3070 N CA -0.224 52.498 53.050 -0.547 0.000 0.979 3070 N CB 1.381 39.462 38.487 -0.677 0.000 1.121 3070 N HN 0.403 nan 8.380 nan 0.000 0.466 3071 Q N 2.535 121.835 119.800 -0.833 0.000 3.255 3071 Q HA 0.191 4.530 4.340 -0.001 0.000 0.231 3071 Q C -0.081 175.612 176.000 -0.513 0.000 0.935 3071 Q CA -0.232 55.144 55.803 -0.711 0.000 0.714 3071 Q CB 0.198 28.379 28.738 -0.928 0.000 1.345 3071 Q HN 0.581 nan 8.270 nan 0.000 0.463 3072 F N -0.553 119.300 119.950 -0.163 0.000 2.722 3072 F HA 0.027 4.553 4.527 -0.001 0.000 0.298 3072 F C 1.791 177.503 175.800 -0.146 0.000 1.175 3072 F CA 0.650 58.572 58.000 -0.130 0.000 1.462 3072 F CB 0.484 39.431 39.000 -0.087 0.000 1.111 3072 F HN 0.480 nan 8.300 nan 0.000 0.592 3073 G N -0.373 108.400 108.800 -0.045 0.000 3.228 3073 G HA2 0.420 4.379 3.960 -0.001 0.000 0.245 3073 G HA3 0.420 4.379 3.960 -0.001 0.000 0.245 3073 G C 0.059 174.895 174.900 -0.107 0.000 1.051 3073 G CA -0.056 45.015 45.100 -0.049 0.000 0.809 3073 G HN 0.129 nan 8.290 nan 0.000 0.531 3074 L N -0.162 120.944 121.223 -0.194 0.000 2.333 3074 L HA 0.543 4.882 4.340 -0.001 0.000 0.263 3074 L C 0.959 177.698 176.870 -0.218 0.000 1.014 3074 L CA -0.704 54.032 54.840 -0.173 0.000 0.820 3074 L CB 2.541 44.538 42.059 -0.103 0.000 1.352 3074 L HN 0.038 nan 8.230 nan 0.000 0.421 3075 T N -4.433 110.030 114.554 -0.152 0.000 3.111 3075 T HA 0.174 4.523 4.350 -0.001 0.000 0.284 3075 T C 0.163 174.855 174.700 -0.013 0.000 0.983 3075 T CA -0.184 61.856 62.100 -0.101 0.000 0.900 3075 T CB 0.358 69.155 68.868 -0.118 0.000 1.132 3075 T HN 0.511 nan 8.240 nan 0.000 0.531 3076 T N 1.611 116.180 114.554 0.026 0.000 2.883 3076 T HA 0.503 4.852 4.350 -0.001 0.000 0.301 3076 T C -0.268 174.489 174.700 0.094 0.000 1.158 3076 T CA -0.541 61.588 62.100 0.047 0.000 1.007 3076 T CB 1.679 70.574 68.868 0.045 0.000 1.186 3076 T HN 0.408 nan 8.240 nan 0.000 0.499 3077 N N 2.324 121.042 118.700 0.031 0.000 2.159 3077 N HA 0.242 4.981 4.740 -0.001 0.000 0.217 3077 N C 0.046 175.483 175.510 -0.123 0.000 1.223 3077 N CA -0.380 52.627 53.050 -0.071 0.000 0.896 3077 N CB 0.380 38.752 38.487 -0.192 0.000 1.064 3077 N HN 0.428 nan 8.380 nan 0.000 0.518 3078 I N 2.268 122.812 120.570 -0.042 0.000 2.618 3078 I HA 0.014 4.183 4.170 -0.001 0.000 0.284 3078 I C 0.445 176.556 176.117 -0.009 0.000 1.146 3078 I CA -0.102 61.180 61.300 -0.030 0.000 1.425 3078 I CB 0.519 38.518 38.000 -0.001 0.000 1.383 3078 I HN 0.076 nan 8.210 nan 0.000 0.562 3079 R N 5.340 125.832 120.500 -0.013 0.000 2.340 3079 R HA 0.232 4.571 4.340 -0.001 0.000 0.300 3079 R C -0.411 175.927 176.300 0.064 0.000 1.069 3079 R CA -0.642 55.477 56.100 0.032 0.000 0.984 3079 R CB 0.689 31.009 30.300 0.033 0.000 1.003 3079 R HN 0.374 nan 8.270 nan 0.000 0.459 3080 F N 2.987 122.886 119.950 -0.086 0.000 2.572 3080 F HA 0.049 4.575 4.527 -0.001 0.000 0.370 3080 F C 0.400 176.147 175.800 -0.088 0.000 1.103 3080 F CA 0.241 58.166 58.000 -0.125 0.000 1.286 3080 F CB 0.429 39.263 39.000 -0.276 0.000 1.105 3080 F HN 0.335 nan 8.300 nan 0.000 0.583 3081 R N 4.889 124.889 120.500 -0.834 0.000 2.422 3081 R HA 0.613 4.952 4.340 -0.001 0.000 0.307 3081 R C -0.519 175.184 176.300 -0.995 0.000 1.004 3081 R CA -0.025 55.667 56.100 -0.680 0.000 0.882 3081 R CB 0.670 30.773 30.300 -0.328 0.000 1.164 3081 R HN 0.979 nan 8.270 nan 0.000 0.489 3082 G N 1.525 109.808 108.800 -0.862 0.000 2.441 3082 G HA2 0.214 4.173 3.960 -0.001 0.000 0.225 3082 G HA3 0.214 4.173 3.960 -0.001 0.000 0.225 3082 G C -1.841 173.155 174.900 0.161 0.000 1.200 3082 G CA -0.143 44.711 45.100 -0.409 0.000 0.947 3082 G HN 0.629 nan 8.290 nan 0.000 0.484 3083 c N 0.168 118.977 118.600 0.349 0.000 2.609 3083 c HA 0.868 5.437 4.570 -0.001 0.000 0.313 3083 c C -0.761 173.666 174.090 0.562 0.000 1.175 3083 c CA -0.560 56.038 56.329 0.449 0.000 1.434 3083 c CB -0.044 42.599 42.510 0.222 0.000 2.005 3083 c HN 0.624 nan 8.230 nan 0.000 0.471 3084 I N 5.764 126.714 120.570 0.634 0.000 2.608 3084 I HA 0.669 4.838 4.170 -0.001 0.000 0.295 3084 I C -0.389 176.061 176.117 0.556 0.000 1.049 3084 I CA -0.552 61.104 61.300 0.593 0.000 1.063 3084 I CB 1.853 40.037 38.000 0.305 0.000 1.248 3084 I HN 0.744 nan 8.210 nan 0.000 0.424 3085 R N 3.345 124.163 120.500 0.529 0.000 2.698 3085 R HA 0.437 4.776 4.340 -0.001 0.000 0.275 3085 R C -0.835 175.613 176.300 0.247 0.000 1.001 3085 R CA -0.302 55.972 56.100 0.291 0.000 0.896 3085 R CB 2.020 32.318 30.300 -0.003 0.000 1.218 3085 R HN 0.689 nan 8.270 nan 0.000 0.462 3086 S N 0.871 116.682 115.700 0.185 0.000 3.706 3086 S HA -0.196 4.273 4.470 -0.001 0.000 0.363 3086 S C -0.084 174.633 174.600 0.195 0.000 0.999 3086 S CA 0.745 59.032 58.200 0.145 0.000 1.143 3086 S CB -1.501 61.739 63.200 0.067 0.000 0.902 3086 S HN 0.538 nan 8.310 nan 0.000 0.476 3087 L N 1.714 123.077 121.223 0.233 0.000 2.349 3087 L HA 0.646 4.986 4.340 -0.001 0.000 0.275 3087 L C 0.128 177.049 176.870 0.087 0.000 1.115 3087 L CA 0.670 55.628 54.840 0.196 0.000 0.820 3087 L CB 0.508 42.674 42.059 0.179 0.000 1.135 3087 L HN 0.377 nan 8.230 nan 0.000 0.445 3088 K N 4.288 124.733 120.400 0.076 0.000 2.562 3088 K HA 0.700 5.019 4.320 -0.001 0.000 0.267 3088 K C -1.932 174.688 176.600 0.034 0.000 0.938 3088 K CA -0.846 55.462 56.287 0.035 0.000 0.840 3088 K CB 1.309 33.835 32.500 0.043 0.000 1.390 3088 K HN 0.347 nan 8.250 nan 0.000 0.428 3089 L N 1.370 122.610 121.223 0.029 0.000 2.381 3089 L HA 0.477 4.817 4.340 -0.001 0.000 0.274 3089 L C -0.920 176.021 176.870 0.119 0.000 0.988 3089 L CA -0.327 54.553 54.840 0.066 0.000 0.824 3089 L CB 2.357 44.428 42.059 0.021 0.000 1.263 3089 L HN 0.759 nan 8.230 nan 0.000 0.410 3090 T N 2.096 116.718 114.554 0.115 0.000 2.809 3090 T HA 0.352 4.702 4.350 -0.001 0.000 0.296 3090 T C -0.170 174.594 174.700 0.107 0.000 1.015 3090 T CA -0.743 61.415 62.100 0.096 0.000 0.954 3090 T CB 0.905 69.810 68.868 0.062 0.000 0.950 3090 T HN 0.297 nan 8.240 nan 0.000 0.450 3091 K N 2.967 123.422 120.400 0.091 0.000 2.273 3091 K HA 0.455 4.774 4.320 -0.001 0.000 0.287 3091 K C 1.324 177.939 176.600 0.025 0.000 1.089 3091 K CA 0.144 56.462 56.287 0.050 0.000 0.909 3091 K CB 0.743 33.225 32.500 -0.030 0.000 1.123 3091 K HN 0.897 nan 8.250 nan 0.000 0.473 3092 G N 2.535 111.356 108.800 0.035 0.000 2.677 3092 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.321 3092 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.321 3092 G C 0.748 175.662 174.900 0.024 0.000 1.181 3092 G CA 1.032 46.147 45.100 0.025 0.000 0.965 3092 G HN 0.616 nan 8.290 nan 0.000 0.548 3093 T N -0.637 113.925 114.554 0.014 0.000 3.084 3093 T HA 0.606 4.955 4.350 -0.001 0.000 0.270 3093 T C 1.190 175.897 174.700 0.011 0.000 1.008 3093 T CA 1.118 63.226 62.100 0.013 0.000 0.900 3093 T CB 0.643 69.517 68.868 0.009 0.000 1.084 3093 T HN 1.641 nan 8.240 nan 0.000 0.538 3094 G N 1.123 109.929 108.800 0.010 0.000 2.621 3094 G HA2 0.449 4.408 3.960 -0.001 0.000 0.271 3094 G HA3 0.449 4.408 3.960 -0.001 0.000 0.271 3094 G C -0.460 174.450 174.900 0.016 0.000 1.236 3094 G CA -0.877 44.228 45.100 0.008 0.000 0.958 3094 G HN 0.365 nan 8.290 nan 0.000 0.512 3095 K N 0.669 121.077 120.400 0.015 0.000 2.295 3095 K HA 0.181 4.500 4.320 -0.001 0.000 0.270 3095 K C -2.064 174.553 176.600 0.027 0.000 1.011 3095 K CA -0.899 55.399 56.287 0.018 0.000 0.953 3095 K CB 0.638 33.146 32.500 0.013 0.000 0.956 3095 K HN 0.203 nan 8.250 nan 0.000 0.477 3096 P HA -0.028 nan 4.420 nan 0.000 0.267 3096 P C -0.887 176.434 177.300 0.036 0.000 1.200 3096 P CA -0.065 63.057 63.100 0.037 0.000 0.772 3096 P CB 0.451 32.168 31.700 0.029 0.000 0.855 3097 L N 3.092 124.343 121.223 0.046 0.000 2.272 3097 L HA 0.195 4.534 4.340 -0.001 0.000 0.284 3097 L C 0.037 176.910 176.870 0.004 0.000 1.045 3097 L CA -0.578 54.282 54.840 0.034 0.000 0.842 3097 L CB 0.337 42.438 42.059 0.069 0.000 1.224 3097 L HN 0.285 nan 8.230 nan 0.000 0.430 3098 E N 4.659 124.856 120.200 -0.004 0.000 2.217 3098 E HA 0.116 4.466 4.350 -0.001 0.000 0.279 3098 E C -0.520 176.047 176.600 -0.055 0.000 1.068 3098 E CA -0.218 56.174 56.400 -0.013 0.000 0.882 3098 E CB 1.680 31.379 29.700 -0.002 0.000 1.039 3098 E HN 0.315 nan 8.360 nan 0.000 0.418 3099 V N 4.421 124.278 119.914 -0.096 0.000 2.389 3099 V HA 0.052 4.171 4.120 -0.001 0.000 0.264 3099 V C 0.708 176.651 176.094 -0.252 0.000 1.049 3099 V CA -0.349 61.809 62.300 -0.237 0.000 0.932 3099 V CB 0.116 31.709 31.823 -0.383 0.000 1.011 3099 V HN 0.544 nan 8.190 nan 0.000 0.475 3100 N N 3.739 122.311 118.700 -0.213 0.000 2.485 3100 N HA 0.296 5.035 4.740 -0.001 0.000 0.243 3100 N C 0.531 175.959 175.510 -0.137 0.000 0.987 3100 N CA -0.571 52.421 53.050 -0.096 0.000 0.940 3100 N CB 0.508 38.974 38.487 -0.034 0.000 1.122 3100 N HN 0.523 nan 8.380 nan 0.000 0.509 3101 F N 2.392 122.359 119.950 0.027 0.000 2.546 3101 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 3101 F C 2.302 178.101 175.800 -0.001 0.000 1.120 3101 F CA 0.486 58.496 58.000 0.017 0.000 1.456 3101 F CB 0.136 39.145 39.000 0.015 0.000 1.088 3101 F HN 0.619 nan 8.300 nan 0.000 0.572 3102 A N -0.454 122.449 122.820 0.139 0.000 2.167 3102 A HA -0.020 4.299 4.320 -0.001 0.000 0.214 3102 A C 1.695 179.305 177.584 0.043 0.000 1.151 3102 A CA 0.757 52.842 52.037 0.080 0.000 0.735 3102 A CB -0.291 18.746 19.000 0.063 0.000 0.802 3102 A HN 0.307 nan 8.150 nan 0.000 0.467 3103 K N -0.218 120.196 120.400 0.022 0.000 2.564 3103 K HA 0.411 4.730 4.320 -0.001 0.000 0.205 3103 K C 0.183 176.776 176.600 -0.011 0.000 1.053 3103 K CA 0.048 56.335 56.287 0.001 0.000 1.072 3103 K CB 0.866 33.360 32.500 -0.011 0.000 0.822 3103 K HN 0.358 nan 8.250 nan 0.000 0.497 3104 A N 0.839 123.661 122.820 0.004 0.000 2.425 3104 A HA 0.139 4.459 4.320 -0.001 0.000 0.242 3104 A C 1.282 178.878 177.584 0.020 0.000 1.077 3104 A CA -0.170 51.868 52.037 0.003 0.000 0.781 3104 A CB 0.217 19.262 19.000 0.074 0.000 1.020 3104 A HN 0.312 nan 8.150 nan 0.000 0.494 3105 L N -0.263 120.971 121.223 0.018 0.000 2.083 3105 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 3105 L C 0.728 177.627 176.870 0.049 0.000 1.083 3105 L CA 1.399 56.256 54.840 0.029 0.000 0.752 3105 L CB -0.319 41.755 42.059 0.025 0.000 0.899 3105 L HN 0.769 nan 8.230 nan 0.000 0.433 3106 E N -0.911 119.332 120.200 0.072 0.000 2.372 3106 E HA 0.602 4.952 4.350 -0.001 0.000 0.279 3106 E C -1.390 175.233 176.600 0.038 0.000 0.946 3106 E CA -0.527 55.908 56.400 0.058 0.000 0.769 3106 E CB 2.718 32.475 29.700 0.094 0.000 1.230 3106 E HN -0.055 nan 8.360 nan 0.000 0.442 3107 L N 1.730 122.930 121.223 -0.037 0.000 2.464 3107 L HA 0.587 4.926 4.340 -0.001 0.000 0.266 3107 L C -0.772 175.986 176.870 -0.187 0.000 0.965 3107 L CA -0.644 54.144 54.840 -0.087 0.000 0.833 3107 L CB 2.104 44.135 42.059 -0.047 0.000 1.296 3107 L HN 0.306 nan 8.230 nan 0.000 0.405 3108 R N 1.811 122.133 120.500 -0.296 0.000 2.473 3108 R HA 0.430 4.770 4.340 -0.001 0.000 0.303 3108 R C 0.316 176.488 176.300 -0.213 0.000 1.002 3108 R CA -0.329 55.585 56.100 -0.310 0.000 0.884 3108 R CB 1.913 31.877 30.300 -0.560 0.000 1.173 3108 R HN 0.912 nan 8.270 nan 0.000 0.464 3109 G N 1.691 110.403 108.800 -0.148 0.000 2.273 3109 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.280 3109 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.280 3109 G C -0.265 174.528 174.900 -0.178 0.000 1.047 3109 G CA 0.270 45.297 45.100 -0.121 0.000 0.869 3109 G HN 0.363 nan 8.290 nan 0.000 0.502 3110 V N -0.398 119.385 119.914 -0.218 0.000 2.588 3110 V HA 0.543 4.662 4.120 -0.001 0.000 0.304 3110 V C 0.225 176.175 176.094 -0.239 0.000 1.042 3110 V CA -0.665 61.407 62.300 -0.379 0.000 0.877 3110 V CB 2.093 33.632 31.823 -0.473 0.000 0.996 3110 V HN 0.410 nan 8.190 nan 0.000 0.425 3111 Q N 5.356 125.027 119.800 -0.214 0.000 2.506 3111 Q HA 0.331 4.670 4.340 -0.001 0.000 0.242 3111 Q C -1.951 173.995 176.000 -0.089 0.000 1.060 3111 Q CA -1.852 53.915 55.803 -0.061 0.000 0.826 3111 Q CB 1.891 30.688 28.738 0.099 0.000 1.169 3111 Q HN 0.473 nan 8.270 nan 0.000 0.521 3112 P HA -0.234 nan 4.420 nan 0.000 0.216 3112 P C 0.737 178.060 177.300 0.039 0.000 1.154 3112 P CA 1.156 64.248 63.100 -0.013 0.000 0.865 3112 P CB 0.348 32.068 31.700 0.033 0.000 0.789 3113 V N -2.084 117.851 119.914 0.035 0.000 3.307 3113 V HA 0.087 4.206 4.120 -0.001 0.000 0.253 3113 V C 1.009 177.135 176.094 0.054 0.000 1.149 3113 V CA 1.151 63.480 62.300 0.049 0.000 1.112 3113 V CB -0.208 31.637 31.823 0.036 0.000 0.777 3113 V HN 0.205 nan 8.190 nan 0.000 0.464 3114 S N -1.795 113.934 115.700 0.048 0.000 2.579 3114 S HA 0.592 5.061 4.470 -0.001 0.000 0.272 3114 S C -1.114 173.519 174.600 0.054 0.000 1.141 3114 S CA -0.733 57.498 58.200 0.053 0.000 0.843 3114 S CB 1.881 65.095 63.200 0.022 0.000 1.122 3114 S HN 0.067 nan 8.310 nan 0.000 0.468 3115 c N 2.096 120.733 118.600 0.062 0.000 2.507 3115 c HA 0.819 5.389 4.570 -0.001 0.000 0.319 3115 c C -1.933 172.102 174.090 -0.092 0.000 1.208 3115 c CA -0.801 55.535 56.329 0.012 0.000 1.619 3115 c CB 0.820 43.435 42.510 0.176 0.000 2.230 3115 c HN 0.905 nan 8.230 nan 0.000 0.492 3116 P HA 0.000 nan 4.420 nan 0.000 0.216 3116 P CA 0.000 62.965 63.100 -0.226 0.000 0.800 3116 P CB 0.000 31.476 31.700 -0.373 0.000 0.726