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_C DATA FIRST_RESID 2935 DATA SEQUENCE ESGTYFDGTG FAKAVGGFKV GLDLLVEFEF RTTRPTGVLL GISSQKMDGM DATA SEQUENCE GIEMIDEKLM FHVDNGAGRF TAIYDAEIPG HMCNGQWHKV TAKKIKNRLE DATA SEQUENCE LVVDGNQVDA QSPNSASTSA DTNDPVFVGG FPGGLNQFGL TTNIRFRGcI DATA SEQUENCE RSLKLTKGTG KPLEVNFAKA LELRGVQPVS cPT 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 2935 E HA 0.000 nan 4.350 nan 0.000 0.291 2935 E C 0.000 176.654 176.600 0.090 0.000 1.382 2935 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2935 E CB 0.000 29.775 29.700 0.124 0.000 0.812 2936 S N 0.090 115.830 115.700 0.065 0.000 2.533 2936 S HA 0.642 5.113 4.470 0.002 0.000 0.282 2936 S C 0.262 174.925 174.600 0.104 0.000 1.304 2936 S CA 0.638 58.874 58.200 0.061 0.000 1.063 2936 S CB 0.692 63.903 63.200 0.018 0.000 0.881 2936 S HN 0.906 nan 8.310 nan 0.000 0.493 2937 G N 1.926 110.808 108.800 0.137 0.000 2.359 2937 G HA2 0.336 4.297 3.960 0.002 0.000 0.293 2937 G HA3 0.336 4.297 3.960 0.002 0.000 0.293 2937 G C -1.386 173.626 174.900 0.186 0.000 1.300 2937 G CA -0.921 44.307 45.100 0.212 0.000 0.888 2937 G HN 0.595 nan 8.290 nan 0.000 0.541 2938 T N 0.496 115.168 114.554 0.196 0.000 2.792 2938 T HA 0.554 4.905 4.350 0.002 0.000 0.280 2938 T C -1.236 173.518 174.700 0.090 0.000 0.990 2938 T CA -0.154 61.952 62.100 0.009 0.000 0.960 2938 T CB 1.483 70.158 68.868 -0.322 0.000 0.939 2938 T HN 0.608 nan 8.240 nan 0.000 0.439 2939 Y N 3.030 123.239 120.300 -0.152 0.000 2.323 2939 Y HA 0.623 5.175 4.550 0.002 0.000 0.331 2939 Y C -1.468 174.253 175.900 -0.297 0.000 1.092 2939 Y CA -1.602 56.450 58.100 -0.079 0.000 1.150 2939 Y CB 0.593 39.022 38.460 -0.052 0.000 1.200 2939 Y HN 0.541 nan 8.280 nan 0.000 0.472 2940 F N 4.934 124.394 119.950 -0.816 0.000 2.449 2940 F HA 0.226 4.754 4.527 0.002 0.000 0.342 2940 F C 0.640 175.834 175.800 -1.010 0.000 1.127 2940 F CA -1.095 56.524 58.000 -0.634 0.000 0.975 2940 F CB 1.359 40.203 39.000 -0.259 0.000 1.146 2940 F HN 0.588 nan 8.300 nan 0.000 0.444 2941 D N 0.496 120.602 120.400 -0.491 0.000 2.355 2941 D HA 0.130 4.771 4.640 0.002 0.000 0.218 2941 D C 1.663 177.866 176.300 -0.161 0.000 1.004 2941 D CA 0.852 54.668 54.000 -0.306 0.000 0.880 2941 D CB 0.205 40.979 40.800 -0.044 0.000 0.911 2941 D HN 0.777 nan 8.370 nan 0.000 0.528 2942 G N -0.326 108.403 108.800 -0.118 0.000 2.159 2942 G HA2 -0.287 3.674 3.960 0.002 0.000 0.227 2942 G HA3 -0.287 3.674 3.960 0.002 0.000 0.227 2942 G C 0.981 175.870 174.900 -0.019 0.000 0.986 2942 G CA 0.824 45.884 45.100 -0.066 0.000 0.651 2942 G HN 0.658 nan 8.290 nan 0.000 0.523 2943 T N -3.055 111.492 114.554 -0.011 0.000 2.971 2943 T HA 0.595 4.946 4.350 0.002 0.000 0.252 2943 T C 1.362 176.074 174.700 0.021 0.000 1.022 2943 T CA 1.181 63.279 62.100 -0.004 0.000 0.980 2943 T CB 1.114 69.971 68.868 -0.018 0.000 1.044 2943 T HN 1.480 nan 8.240 nan 0.000 0.501 2944 G N 0.952 109.776 108.800 0.040 0.000 3.214 2944 G HA2 0.705 4.666 3.960 0.002 0.000 0.188 2944 G HA3 0.705 4.666 3.960 0.002 0.000 0.188 2944 G C -1.215 173.840 174.900 0.259 0.000 1.126 2944 G CA -0.760 44.370 45.100 0.050 0.000 0.796 2944 G HN 0.606 nan 8.290 nan 0.000 0.631 2945 F N -2.625 117.401 119.950 0.127 0.000 2.978 2945 F HA 0.814 5.342 4.527 0.002 0.000 0.324 2945 F C -0.770 175.190 175.800 0.266 0.000 1.157 2945 F CA -1.315 56.827 58.000 0.237 0.000 0.879 2945 F CB 1.145 40.245 39.000 0.166 0.000 1.364 2945 F HN 0.966 nan 8.300 nan 0.000 0.465 2946 A N 1.115 124.304 122.820 0.615 0.000 2.371 2946 A HA 0.701 5.022 4.320 0.002 0.000 0.311 2946 A C -1.389 176.552 177.584 0.595 0.000 1.068 2946 A CA -0.918 51.405 52.037 0.476 0.000 0.744 2946 A CB 1.746 21.073 19.000 0.546 0.000 1.239 2946 A HN 0.826 nan 8.150 nan 0.000 0.435 2947 K N 2.690 123.343 120.400 0.422 0.000 2.357 2947 K HA 0.531 4.852 4.320 0.002 0.000 0.251 2947 K C 0.884 177.522 176.600 0.064 0.000 1.069 2947 K CA 0.137 56.576 56.287 0.253 0.000 0.994 2947 K CB 0.676 33.352 32.500 0.293 0.000 1.411 2947 K HN 0.780 nan 8.250 nan 0.000 0.450 2948 A N 3.716 126.526 122.820 -0.017 0.000 1.824 2948 A HA -0.050 4.271 4.320 0.002 0.000 0.215 2948 A C 0.799 178.299 177.584 -0.141 0.000 1.209 2948 A CA 1.740 53.695 52.037 -0.137 0.000 0.614 2948 A CB -0.427 18.427 19.000 -0.245 0.000 0.852 2948 A HN 0.536 nan 8.150 nan 0.000 0.447 2949 V N -5.413 114.402 119.914 -0.165 0.000 3.156 2949 V HA 0.876 4.997 4.120 0.002 0.000 0.311 2949 V C 0.046 176.077 176.094 -0.104 0.000 1.208 2949 V CA -0.373 61.864 62.300 -0.104 0.000 1.063 2949 V CB 1.148 32.934 31.823 -0.061 0.000 1.098 2949 V HN 0.953 nan 8.190 nan 0.000 0.452 2950 G N -1.526 107.254 108.800 -0.034 0.000 2.605 2950 G HA2 0.650 4.611 3.960 0.002 0.000 0.296 2950 G HA3 0.650 4.611 3.960 0.002 0.000 0.296 2950 G C 0.554 175.475 174.900 0.035 0.000 1.304 2950 G CA -0.385 44.700 45.100 -0.025 0.000 0.941 2950 G HN 2.297 nan 8.290 nan 0.000 0.475 2951 G N -1.075 107.744 108.800 0.033 0.000 2.305 2951 G HA2 -0.232 3.730 3.960 0.002 0.000 0.287 2951 G HA3 -0.232 3.730 3.960 0.002 0.000 0.287 2951 G C 0.070 175.008 174.900 0.064 0.000 1.036 2951 G CA 0.595 45.718 45.100 0.038 0.000 0.887 2951 G HN 0.970 nan 8.290 nan 0.000 0.505 2952 F N 0.614 120.533 119.950 -0.051 0.000 2.410 2952 F HA 0.594 5.122 4.527 0.002 0.000 0.348 2952 F C 0.598 176.383 175.800 -0.025 0.000 1.106 2952 F CA -0.603 57.372 58.000 -0.042 0.000 1.163 2952 F CB 0.927 39.891 39.000 -0.060 0.000 1.129 2952 F HN 0.056 nan 8.300 nan 0.000 0.516 2953 K N 5.617 125.735 120.400 -0.470 0.000 2.358 2953 K HA 0.409 4.730 4.320 0.002 0.000 0.260 2953 K C -0.149 176.265 176.600 -0.310 0.000 0.956 2953 K CA -0.645 55.492 56.287 -0.250 0.000 0.834 2953 K CB 1.715 34.092 32.500 -0.206 0.000 1.102 2953 K HN 0.632 nan 8.250 nan 0.000 0.431 2954 V N 3.604 123.520 119.914 0.004 0.000 2.255 2954 V HA -0.046 4.075 4.120 0.002 0.000 0.243 2954 V C 1.445 177.549 176.094 0.017 0.000 1.038 2954 V CA 1.907 64.268 62.300 0.103 0.000 1.008 2954 V CB -1.357 30.562 31.823 0.160 0.000 0.645 2954 V HN 1.218 nan 8.190 nan 0.000 0.449 2955 G N -0.350 108.455 108.800 0.008 0.000 2.528 2955 G HA2 -0.298 3.663 3.960 0.002 0.000 0.262 2955 G HA3 -0.298 3.663 3.960 0.002 0.000 0.262 2955 G C 0.477 175.395 174.900 0.029 0.000 1.200 2955 G CA 0.418 45.518 45.100 0.001 0.000 0.951 2955 G HN 0.316 nan 8.290 nan 0.000 0.566 2956 L N 0.249 121.485 121.223 0.023 0.000 2.022 2956 L HA 0.253 4.594 4.340 0.002 0.000 0.204 2956 L C 0.707 177.612 176.870 0.057 0.000 1.076 2956 L CA 1.331 56.194 54.840 0.038 0.000 0.749 2956 L CB -0.364 41.709 42.059 0.024 0.000 0.903 2956 L HN 0.422 nan 8.230 nan 0.000 0.439 2957 D N 0.047 120.477 120.400 0.050 0.000 2.256 2957 D HA 0.629 5.270 4.640 0.002 0.000 0.246 2957 D C -1.011 175.339 176.300 0.083 0.000 1.042 2957 D CA -0.140 53.901 54.000 0.068 0.000 0.841 2957 D CB 2.838 43.670 40.800 0.052 0.000 1.223 2957 D HN -0.215 nan 8.370 nan 0.000 0.470 2958 L N 1.954 123.247 121.223 0.117 0.000 2.506 2958 L HA 0.625 4.966 4.340 0.002 0.000 0.257 2958 L C -2.334 174.619 176.870 0.140 0.000 0.964 2958 L CA -0.797 54.130 54.840 0.145 0.000 0.836 2958 L CB 2.139 44.316 42.059 0.197 0.000 1.384 2958 L HN 0.282 nan 8.230 nan 0.000 0.410 2959 L N 4.296 125.590 121.223 0.117 0.000 2.431 2959 L HA 0.883 5.224 4.340 0.002 0.000 0.266 2959 L C -1.666 175.238 176.870 0.058 0.000 0.978 2959 L CA -0.394 54.490 54.840 0.074 0.000 0.822 2959 L CB 2.266 44.357 42.059 0.055 0.000 1.310 2959 L HN 0.380 nan 8.230 nan 0.000 0.409 2960 V N 3.986 123.909 119.914 0.014 0.000 2.588 2960 V HA 0.636 4.757 4.120 0.002 0.000 0.304 2960 V C -0.670 175.458 176.094 0.057 0.000 1.042 2960 V CA -0.567 61.756 62.300 0.038 0.000 0.877 2960 V CB 1.879 33.714 31.823 0.020 0.000 0.996 2960 V HN 0.823 nan 8.190 nan 0.000 0.425 2961 E N 4.426 124.706 120.200 0.134 0.000 2.293 2961 E HA 0.834 5.185 4.350 0.002 0.000 0.270 2961 E C -1.386 175.389 176.600 0.292 0.000 0.879 2961 E CA -0.542 55.916 56.400 0.097 0.000 0.756 2961 E CB 2.983 32.706 29.700 0.038 0.000 1.208 2961 E HN 0.615 nan 8.360 nan 0.000 0.428 2962 F N -1.160 118.800 119.950 0.018 0.000 2.944 2962 F HA 0.484 5.012 4.527 0.002 0.000 0.324 2962 F C -1.641 174.252 175.800 0.154 0.000 1.151 2962 F CA -1.038 57.010 58.000 0.079 0.000 0.883 2962 F CB 1.074 40.120 39.000 0.077 0.000 1.341 2962 F HN 0.262 nan 8.300 nan 0.000 0.456 2963 E N 0.785 121.225 120.200 0.401 0.000 2.343 2963 E HA 0.747 5.098 4.350 0.002 0.000 0.270 2963 E C -1.685 175.443 176.600 0.880 0.000 0.895 2963 E CA -0.949 55.714 56.400 0.439 0.000 0.767 2963 E CB 3.327 33.178 29.700 0.253 0.000 1.248 2963 E HN 0.630 nan 8.360 nan 0.000 0.440 2964 F N -0.910 119.400 119.950 0.599 0.000 2.741 2964 F HA 0.693 5.221 4.527 0.002 0.000 0.313 2964 F C -1.805 174.067 175.800 0.121 0.000 1.153 2964 F CA -1.201 57.071 58.000 0.454 0.000 0.931 2964 F CB 1.345 40.554 39.000 0.349 0.000 1.335 2964 F HN 0.416 nan 8.300 nan 0.000 0.460 2965 R N 1.062 121.405 120.500 -0.260 0.000 2.566 2965 R HA 0.768 5.109 4.340 0.002 0.000 0.271 2965 R C -1.884 174.381 176.300 -0.059 0.000 1.071 2965 R CA -0.596 55.221 56.100 -0.472 0.000 0.915 2965 R CB 1.833 31.547 30.300 -0.976 0.000 1.228 2965 R HN 1.051 nan 8.270 nan 0.000 0.449 2966 T N -0.497 114.051 114.554 -0.009 0.000 2.711 2966 T HA 0.461 4.812 4.350 0.002 0.000 0.302 2966 T C -0.446 174.255 174.700 0.003 0.000 1.373 2966 T CA 0.138 62.263 62.100 0.042 0.000 1.000 2966 T CB 1.736 70.775 68.868 0.284 0.000 1.483 2966 T HN 0.810 nan 8.240 nan 0.000 0.499 2967 T N -0.607 113.942 114.554 -0.008 0.000 3.192 2967 T HA 0.441 4.793 4.350 0.002 0.000 0.295 2967 T C 0.341 175.048 174.700 0.012 0.000 0.947 2967 T CA -0.418 61.680 62.100 -0.003 0.000 0.916 2967 T CB 0.050 68.906 68.868 -0.021 0.000 1.169 2967 T HN 0.445 nan 8.240 nan 0.000 0.540 2968 R N 2.021 122.535 120.500 0.024 0.000 2.604 2968 R HA 0.426 4.767 4.340 0.002 0.000 0.287 2968 R C -1.858 174.490 176.300 0.079 0.000 0.970 2968 R CA -2.081 54.039 56.100 0.034 0.000 0.946 2968 R CB 1.387 31.690 30.300 0.005 0.000 1.127 2968 R HN -0.013 nan 8.270 nan 0.000 0.473 2969 P HA -0.000 nan 4.420 nan 0.000 0.227 2969 P C -0.298 177.053 177.300 0.084 0.000 1.161 2969 P CA 0.757 63.901 63.100 0.075 0.000 0.788 2969 P CB 0.605 32.335 31.700 0.051 0.000 0.822 2970 T N -0.580 114.022 114.554 0.080 0.000 2.916 2970 T HA 0.663 5.014 4.350 0.002 0.000 0.298 2970 T C -0.307 174.448 174.700 0.092 0.000 1.031 2970 T CA -0.494 61.652 62.100 0.078 0.000 0.993 2970 T CB 2.128 71.028 68.868 0.053 0.000 1.045 2970 T HN 0.167 nan 8.240 nan 0.000 0.454 2971 G N 0.850 109.708 108.800 0.096 0.000 2.404 2971 G HA2 0.449 4.410 3.960 0.002 0.000 0.298 2971 G HA3 0.449 4.410 3.960 0.002 0.000 0.298 2971 G C -1.422 173.509 174.900 0.052 0.000 1.577 2971 G CA -0.726 44.441 45.100 0.112 0.000 0.847 2971 G HN 0.712 nan 8.290 nan 0.000 0.598 2972 V N 1.933 121.868 119.914 0.035 0.000 2.637 2972 V HA 0.292 4.413 4.120 0.002 0.000 0.296 2972 V C 1.167 177.148 176.094 -0.188 0.000 1.046 2972 V CA 0.053 62.340 62.300 -0.021 0.000 1.066 2972 V CB 1.234 33.093 31.823 0.059 0.000 0.968 2972 V HN 0.690 nan 8.190 nan 0.000 0.483 2973 L N 3.921 124.971 121.223 -0.288 0.000 2.453 2973 L HA 0.479 4.820 4.340 0.002 0.000 0.190 2973 L C 0.223 176.836 176.870 -0.428 0.000 1.093 2973 L CA 0.610 55.118 54.840 -0.554 0.000 0.834 2973 L CB 0.432 42.122 42.059 -0.614 0.000 1.090 2973 L HN 0.454 nan 8.230 nan 0.000 0.489 2974 L N -0.558 120.504 121.223 -0.269 0.000 2.505 2974 L HA 0.743 5.084 4.340 0.002 0.000 0.259 2974 L C -1.518 175.307 176.870 -0.074 0.000 0.952 2974 L CA -0.432 54.299 54.840 -0.182 0.000 0.840 2974 L CB 2.262 44.153 42.059 -0.280 0.000 1.358 2974 L HN -0.008 nan 8.230 nan 0.000 0.409 2975 G N 4.496 113.280 108.800 -0.025 0.000 2.760 2975 G HA2 0.565 4.526 3.960 0.002 0.000 0.296 2975 G HA3 0.565 4.526 3.960 0.002 0.000 0.296 2975 G C -2.290 172.611 174.900 0.002 0.000 1.427 2975 G CA -0.376 44.710 45.100 -0.023 0.000 1.109 2975 G HN 0.711 nan 8.290 nan 0.000 0.553 2976 I N 1.404 121.964 120.570 -0.017 0.000 2.512 2976 I HA 0.772 4.943 4.170 0.002 0.000 0.287 2976 I C -1.110 175.019 176.117 0.019 0.000 1.069 2976 I CA -0.543 60.757 61.300 -0.002 0.000 1.056 2976 I CB 1.907 39.898 38.000 -0.014 0.000 1.229 2976 I HN 0.566 nan 8.210 nan 0.000 0.429 2977 S N 4.588 120.295 115.700 0.011 0.000 2.556 2977 S HA 0.506 4.977 4.470 0.002 0.000 0.271 2977 S C -0.843 173.788 174.600 0.052 0.000 1.135 2977 S CA -0.389 57.826 58.200 0.024 0.000 0.858 2977 S CB 2.033 65.169 63.200 -0.106 0.000 1.114 2977 S HN 0.768 nan 8.310 nan 0.000 0.468 2978 S N 1.617 117.401 115.700 0.139 0.000 2.632 2978 S HA 0.319 4.791 4.470 0.002 0.000 0.267 2978 S C 0.601 175.303 174.600 0.171 0.000 1.276 2978 S CA -0.193 58.094 58.200 0.146 0.000 0.998 2978 S CB 0.757 64.053 63.200 0.160 0.000 0.953 2978 S HN 0.733 nan 8.310 nan 0.000 0.547 2979 Q N 1.414 121.292 119.800 0.130 0.000 2.392 2979 Q HA 0.203 4.544 4.340 0.002 0.000 0.203 2979 Q C 1.190 177.327 176.000 0.230 0.000 0.917 2979 Q CA 0.704 56.570 55.803 0.104 0.000 0.939 2979 Q CB 0.137 28.904 28.738 0.047 0.000 1.063 2979 Q HN 0.656 nan 8.270 nan 0.000 0.516 2980 K N -0.470 120.079 120.400 0.249 0.000 2.214 2980 K HA 0.287 4.608 4.320 0.002 0.000 0.210 2980 K C 0.633 177.299 176.600 0.111 0.000 1.036 2980 K CA 0.682 57.075 56.287 0.177 0.000 0.958 2980 K CB 0.604 33.151 32.500 0.079 0.000 0.973 2980 K HN 0.060 nan 8.250 nan 0.000 0.466 2981 M N 0.635 120.251 119.600 0.028 0.000 2.578 2981 M HA 0.286 4.767 4.480 0.002 0.000 0.276 2981 M C -1.971 174.270 176.300 -0.099 0.000 1.245 2981 M CA -0.988 54.133 55.300 -0.298 0.000 0.871 2981 M CB 2.486 34.944 32.600 -0.236 0.000 1.722 2981 M HN 0.006 nan 8.290 nan 0.000 0.473 2982 D N -0.322 119.968 120.400 -0.184 0.000 10.684 2982 D HA 0.329 4.970 4.640 0.002 0.000 0.325 2982 D C -0.551 175.860 176.300 0.185 0.000 3.125 2982 D CA 1.798 55.804 54.000 0.010 0.000 2.753 2982 D CB -0.478 40.335 40.800 0.023 0.000 1.213 2982 D HN 1.235 nan 8.370 nan 0.000 0.939 2983 G N -0.678 108.201 108.800 0.130 0.000 2.356 2983 G HA2 0.640 4.601 3.960 0.002 0.000 0.294 2983 G HA3 0.640 4.601 3.960 0.002 0.000 0.294 2983 G C -1.744 173.187 174.900 0.053 0.000 1.423 2983 G CA -0.299 44.877 45.100 0.127 0.000 0.806 2983 G HN 0.632 nan 8.290 nan 0.000 0.527 2984 M N -0.004 119.622 119.600 0.044 0.000 2.520 2984 M HA 0.769 5.250 4.480 0.002 0.000 0.280 2984 M C -0.934 175.404 176.300 0.064 0.000 1.232 2984 M CA -0.029 55.295 55.300 0.040 0.000 0.892 2984 M CB 1.660 34.312 32.600 0.086 0.000 1.728 2984 M HN 1.944 nan 8.290 nan 0.000 0.475 2985 G N 2.907 111.785 108.800 0.130 0.000 2.601 2985 G HA2 0.680 4.642 3.960 0.002 0.000 0.291 2985 G HA3 0.680 4.642 3.960 0.002 0.000 0.291 2985 G C -2.273 172.770 174.900 0.239 0.000 1.456 2985 G CA -0.670 44.512 45.100 0.136 0.000 0.804 2985 G HN 0.726 nan 8.290 nan 0.000 0.499 2986 I N 0.695 121.338 120.570 0.122 0.000 2.569 2986 I HA 0.538 4.709 4.170 0.002 0.000 0.290 2986 I C -0.524 175.592 176.117 -0.000 0.000 1.088 2986 I CA -0.696 60.653 61.300 0.081 0.000 1.047 2986 I CB 2.465 40.467 38.000 0.004 0.000 1.237 2986 I HN 0.840 nan 8.210 nan 0.000 0.421 2987 E N 5.891 126.101 120.200 0.017 0.000 2.430 2987 E HA 0.543 4.894 4.350 0.002 0.000 0.279 2987 E C -1.672 174.925 176.600 -0.005 0.000 1.003 2987 E CA -1.125 55.268 56.400 -0.012 0.000 0.801 2987 E CB 2.145 31.886 29.700 0.069 0.000 1.313 2987 E HN 0.233 nan 8.360 nan 0.000 0.459 2988 M N 2.134 121.730 119.600 -0.006 0.000 2.129 2988 M HA 0.412 4.893 4.480 0.002 0.000 0.348 2988 M C -1.139 175.203 176.300 0.070 0.000 1.116 2988 M CA -0.638 54.688 55.300 0.044 0.000 1.022 2988 M CB 0.822 33.470 32.600 0.080 0.000 1.599 2988 M HN 0.552 nan 8.290 nan 0.000 0.449 2989 I N 3.018 123.634 120.570 0.076 0.000 2.468 2989 I HA 0.160 4.331 4.170 0.002 0.000 0.284 2989 I C 0.093 176.248 176.117 0.062 0.000 1.038 2989 I CA -0.344 61.000 61.300 0.073 0.000 1.083 2989 I CB 1.294 39.346 38.000 0.087 0.000 1.223 2989 I HN 0.735 nan 8.210 nan 0.000 0.443 2990 D N 5.795 126.228 120.400 0.054 0.000 2.697 2990 D HA -0.241 4.400 4.640 0.002 0.000 0.238 2990 D C 0.774 177.101 176.300 0.044 0.000 1.152 2990 D CA 1.540 55.567 54.000 0.044 0.000 0.666 2990 D CB -0.315 40.506 40.800 0.035 0.000 1.037 2990 D HN 0.857 nan 8.370 nan 0.000 0.423 2991 E N -2.451 117.784 120.200 0.057 0.000 3.916 2991 E HA -0.289 4.062 4.350 0.002 0.000 0.331 2991 E C -0.087 176.551 176.600 0.064 0.000 0.729 2991 E CA 1.383 57.820 56.400 0.061 0.000 1.222 2991 E CB -0.783 28.942 29.700 0.043 0.000 1.633 2991 E HN 0.577 nan 8.360 nan 0.000 0.437 2992 K N 0.632 121.069 120.400 0.061 0.000 2.118 2992 K HA 0.622 4.943 4.320 0.002 0.000 0.254 2992 K C -0.440 176.219 176.600 0.098 0.000 0.961 2992 K CA -0.625 55.700 56.287 0.064 0.000 0.876 2992 K CB 1.794 34.315 32.500 0.036 0.000 1.077 2992 K HN -0.022 nan 8.250 nan 0.000 0.440 2993 L N 3.582 124.890 121.223 0.141 0.000 2.282 2993 L HA 0.449 4.791 4.340 0.002 0.000 0.288 2993 L C -1.137 175.787 176.870 0.089 0.000 1.033 2993 L CA -0.297 54.615 54.840 0.120 0.000 0.807 2993 L CB 0.663 42.819 42.059 0.162 0.000 1.209 2993 L HN 0.573 nan 8.230 nan 0.000 0.423 2994 M N 5.066 124.685 119.600 0.032 0.000 2.465 2994 M HA 0.406 4.887 4.480 0.002 0.000 0.316 2994 M C -1.398 174.848 176.300 -0.090 0.000 1.121 2994 M CA -0.538 54.722 55.300 -0.067 0.000 0.934 2994 M CB 2.495 35.018 32.600 -0.129 0.000 1.692 2994 M HN 0.401 nan 8.290 nan 0.000 0.444 2995 F N 3.668 123.395 119.950 -0.371 0.000 2.460 2995 F HA 0.505 5.033 4.527 0.002 0.000 0.341 2995 F C -1.051 174.499 175.800 -0.416 0.000 1.130 2995 F CA -0.750 57.079 58.000 -0.285 0.000 0.962 2995 F CB 0.618 39.535 39.000 -0.137 0.000 1.171 2995 F HN 0.505 nan 8.300 nan 0.000 0.436 2996 H N 4.596 123.576 119.070 -0.149 0.000 2.573 2996 H HA 0.822 5.379 4.556 0.002 0.000 0.351 2996 H C -1.008 173.993 175.328 -0.545 0.000 1.163 2996 H CA -0.965 54.869 56.048 -0.357 0.000 1.205 2996 H CB 2.569 32.234 29.762 -0.161 0.000 1.605 2996 H HN 0.384 nan 8.280 nan 0.000 0.525 2997 V N 1.502 121.058 119.914 -0.598 0.000 2.969 2997 V HA 0.138 4.259 4.120 0.002 0.000 0.304 2997 V C -0.985 174.773 176.094 -0.561 0.000 1.192 2997 V CA -0.752 61.157 62.300 -0.652 0.000 0.962 2997 V CB 2.801 34.048 31.823 -0.960 0.000 1.045 2997 V HN 0.767 nan 8.190 nan 0.000 0.428 2998 D N 2.280 122.565 120.400 -0.191 0.000 2.602 2998 D HA 0.348 4.990 4.640 0.002 0.000 0.245 2998 D C -0.154 176.177 176.300 0.051 0.000 1.325 2998 D CA -0.346 53.651 54.000 -0.006 0.000 0.952 2998 D CB 1.374 42.166 40.800 -0.013 0.000 1.317 2998 D HN 0.411 nan 8.370 nan 0.000 0.577 2999 N N 1.918 120.709 118.700 0.151 0.000 2.314 2999 N HA 0.209 4.950 4.740 0.002 0.000 0.200 2999 N C 1.258 176.787 175.510 0.031 0.000 1.135 2999 N CA 0.736 53.845 53.050 0.098 0.000 0.835 2999 N CB 0.959 39.528 38.487 0.136 0.000 0.989 2999 N HN 0.752 nan 8.380 nan 0.000 0.478 3000 G N -0.322 108.474 108.800 -0.007 0.000 2.201 3000 G HA2 -0.232 3.729 3.960 0.002 0.000 0.212 3000 G HA3 -0.232 3.729 3.960 0.002 0.000 0.212 3000 G C 0.648 175.516 174.900 -0.053 0.000 0.994 3000 G CA 0.143 45.207 45.100 -0.060 0.000 0.644 3000 G HN 0.479 nan 8.290 nan 0.000 0.508 3001 A N -0.091 122.721 122.820 -0.014 0.000 2.431 3001 A HA 0.766 5.087 4.320 0.002 0.000 0.239 3001 A C 1.355 178.939 177.584 0.001 0.000 1.230 3001 A CA 1.349 53.376 52.037 -0.017 0.000 0.928 3001 A CB 0.244 19.231 19.000 -0.022 0.000 1.006 3001 A HN 2.404 nan 8.150 nan 0.000 0.520 3002 G N -0.631 108.183 108.800 0.024 0.000 2.402 3002 G HA2 0.187 4.148 3.960 0.002 0.000 0.666 3002 G HA3 0.187 4.148 3.960 0.002 0.000 0.666 3002 G C -0.762 174.227 174.900 0.148 0.000 1.402 3002 G CA -0.772 44.358 45.100 0.050 0.000 0.920 3002 G HN 0.454 nan 8.290 nan 0.000 0.651 3003 R N 0.127 120.694 120.500 0.111 0.000 2.390 3003 R HA 0.677 5.018 4.340 0.002 0.000 0.291 3003 R C -0.295 176.139 176.300 0.223 0.000 1.070 3003 R CA -0.424 55.738 56.100 0.104 0.000 1.014 3003 R CB 0.234 30.548 30.300 0.022 0.000 1.007 3003 R HN 0.707 nan 8.270 nan 0.000 0.466 3004 F N -0.051 119.898 119.950 -0.003 0.000 2.551 3004 F HA 0.572 5.100 4.527 0.002 0.000 0.316 3004 F C -0.899 174.885 175.800 -0.027 0.000 1.089 3004 F CA -0.939 57.053 58.000 -0.013 0.000 0.915 3004 F CB 2.036 41.013 39.000 -0.039 0.000 1.186 3004 F HN 0.197 nan 8.300 nan 0.000 0.456 3005 T N 1.530 116.127 114.554 0.071 0.000 2.916 3005 T HA 0.805 5.156 4.350 0.002 0.000 0.292 3005 T C -1.007 173.676 174.700 -0.029 0.000 1.055 3005 T CA -0.844 61.215 62.100 -0.068 0.000 1.009 3005 T CB 1.846 70.718 68.868 0.006 0.000 1.118 3005 T HN 0.950 nan 8.240 nan 0.000 0.497 3006 A N 2.207 124.986 122.820 -0.069 0.000 2.330 3006 A HA 0.829 5.151 4.320 0.002 0.000 0.313 3006 A C -0.816 176.793 177.584 0.042 0.000 1.124 3006 A CA -0.678 51.384 52.037 0.042 0.000 0.774 3006 A CB 0.436 19.513 19.000 0.128 0.000 1.198 3006 A HN 0.808 nan 8.150 nan 0.000 0.465 3007 I N 1.974 122.583 120.570 0.066 0.000 2.433 3007 I HA 0.290 4.461 4.170 0.002 0.000 0.292 3007 I C -1.199 175.000 176.117 0.136 0.000 1.001 3007 I CA -0.652 60.693 61.300 0.075 0.000 1.119 3007 I CB 1.892 39.918 38.000 0.043 0.000 1.289 3007 I HN 0.744 nan 8.210 nan 0.000 0.438 3008 Y N 5.467 125.780 120.300 0.022 0.000 2.356 3008 Y HA 0.399 4.950 4.550 0.002 0.000 0.334 3008 Y C -0.907 175.010 175.900 0.028 0.000 0.958 3008 Y CA -0.796 57.320 58.100 0.026 0.000 1.196 3008 Y CB 1.022 39.497 38.460 0.026 0.000 1.137 3008 Y HN 0.456 nan 8.280 nan 0.000 0.485 3009 D N 5.416 125.509 120.400 -0.510 0.000 2.461 3009 D HA 0.475 5.116 4.640 0.002 0.000 0.240 3009 D C -0.671 175.244 176.300 -0.641 0.000 1.094 3009 D CA -0.244 53.508 54.000 -0.414 0.000 0.868 3009 D CB 0.872 41.557 40.800 -0.192 0.000 1.062 3009 D HN 0.745 nan 8.370 nan 0.000 0.530 3010 A N 3.437 125.866 122.820 -0.653 0.000 2.498 3010 A HA 0.174 4.495 4.320 0.002 0.000 0.239 3010 A C 1.471 178.930 177.584 -0.207 0.000 1.068 3010 A CA -0.036 51.742 52.037 -0.432 0.000 0.766 3010 A CB 0.200 19.166 19.000 -0.057 0.000 1.003 3010 A HN 0.719 nan 8.150 nan 0.000 0.497 3011 E N 2.271 122.378 120.200 -0.155 0.000 2.110 3011 E HA -0.138 4.213 4.350 0.002 0.000 0.193 3011 E C 0.007 176.548 176.600 -0.098 0.000 0.988 3011 E CA 0.813 57.148 56.400 -0.108 0.000 0.804 3011 E CB -0.363 29.289 29.700 -0.080 0.000 0.745 3011 E HN 0.676 nan 8.360 nan 0.000 0.458 3012 I N 3.255 123.743 120.570 -0.138 0.000 2.352 3012 I HA 0.161 4.332 4.170 0.002 0.000 0.290 3012 I C -2.204 173.903 176.117 -0.017 0.000 1.036 3012 I CA -2.440 58.795 61.300 -0.107 0.000 1.336 3012 I CB 0.773 38.634 38.000 -0.231 0.000 1.407 3012 I HN -0.177 nan 8.210 nan 0.000 0.497 3013 P HA 0.012 nan 4.420 nan 0.000 0.261 3013 P C 0.784 178.116 177.300 0.054 0.000 1.183 3013 P CA 0.592 63.703 63.100 0.017 0.000 0.761 3013 P CB 0.508 32.214 31.700 0.009 0.000 0.785 3014 G N 2.207 111.041 108.800 0.057 0.000 2.168 3014 G HA2 -0.372 3.589 3.960 0.002 0.000 0.257 3014 G HA3 -0.372 3.589 3.960 0.002 0.000 0.257 3014 G C 1.145 176.111 174.900 0.109 0.000 0.997 3014 G CA 0.501 45.642 45.100 0.069 0.000 0.708 3014 G HN 0.732 nan 8.290 nan 0.000 0.520 3015 H N -0.623 118.452 119.070 0.009 0.000 2.319 3015 H HA -0.119 4.439 4.556 0.002 0.000 0.297 3015 H C 2.644 177.940 175.328 -0.053 0.000 1.097 3015 H CA 1.806 57.870 56.048 0.025 0.000 1.285 3015 H CB 0.107 29.892 29.762 0.038 0.000 1.368 3015 H HN 0.415 nan 8.280 nan 0.000 0.495 3016 M N 0.445 119.957 119.600 -0.147 0.000 2.213 3016 M HA -0.117 4.364 4.480 0.002 0.000 0.263 3016 M C 2.023 178.241 176.300 -0.136 0.000 1.062 3016 M CA 0.718 55.806 55.300 -0.353 0.000 1.105 3016 M CB -0.991 31.595 32.600 -0.023 0.000 1.385 3016 M HN 0.434 nan 8.290 nan 0.000 0.417 3017 C N 0.600 119.899 119.300 -0.001 0.000 2.422 3017 C HA 0.368 4.829 4.460 0.002 0.000 0.301 3017 C C 1.252 176.256 174.990 0.024 0.000 1.444 3017 C CA -1.027 58.017 59.018 0.043 0.000 1.771 3017 C CB -2.125 25.657 27.740 0.070 0.000 2.834 3017 C HN 0.532 nan 8.230 nan 0.000 0.545 3018 N N 0.676 119.390 118.700 0.023 0.000 2.336 3018 N HA 0.196 4.937 4.740 0.002 0.000 0.189 3018 N C 1.284 176.777 175.510 -0.029 0.000 1.113 3018 N CA 0.575 53.636 53.050 0.018 0.000 0.858 3018 N CB -0.160 38.356 38.487 0.049 0.000 0.970 3018 N HN 0.849 nan 8.380 nan 0.000 0.471 3019 G N -0.441 108.319 108.800 -0.067 0.000 2.179 3019 G HA2 -0.277 3.684 3.960 0.002 0.000 0.260 3019 G HA3 -0.277 3.684 3.960 0.002 0.000 0.260 3019 G C -0.328 174.435 174.900 -0.229 0.000 0.977 3019 G CA 0.259 45.280 45.100 -0.131 0.000 0.641 3019 G HN 0.517 nan 8.290 nan 0.000 0.533 3020 Q N -1.427 118.216 119.800 -0.262 0.000 2.297 3020 Q HA 0.549 4.890 4.340 0.002 0.000 0.268 3020 Q C -0.329 175.299 176.000 -0.619 0.000 1.045 3020 Q CA -1.105 54.477 55.803 -0.368 0.000 0.861 3020 Q CB 1.270 29.843 28.738 -0.275 0.000 1.344 3020 Q HN 0.331 nan 8.270 nan 0.000 0.452 3021 W N 1.525 122.569 121.300 -0.427 0.000 2.181 3021 W HA 0.105 4.766 4.660 0.002 0.000 0.335 3021 W C 0.298 176.370 176.519 -0.745 0.000 1.310 3021 W CA 0.360 57.446 57.345 -0.431 0.000 1.226 3021 W CB 0.544 29.881 29.460 -0.204 0.000 1.155 3021 W HN 0.358 nan 8.180 nan 0.000 0.565 3022 H N 1.783 120.819 119.070 -0.056 0.000 2.806 3022 H HA 0.265 4.823 4.556 0.002 0.000 0.367 3022 H C -0.832 174.488 175.328 -0.013 0.000 1.136 3022 H CA -1.186 54.778 56.048 -0.140 0.000 1.178 3022 H CB 2.149 31.681 29.762 -0.382 0.000 1.718 3022 H HN 0.251 nan 8.280 nan 0.000 0.540 3023 K N 2.289 122.735 120.400 0.076 0.000 2.183 3023 K HA 0.486 4.807 4.320 0.002 0.000 0.274 3023 K C -1.169 175.361 176.600 -0.116 0.000 1.009 3023 K CA -0.590 55.689 56.287 -0.015 0.000 0.888 3023 K CB 0.925 33.405 32.500 -0.033 0.000 1.078 3023 K HN 0.267 nan 8.250 nan 0.000 0.459 3024 V N 3.001 122.739 119.914 -0.294 0.000 2.623 3024 V HA 0.311 4.432 4.120 0.002 0.000 0.304 3024 V C -0.601 175.214 176.094 -0.466 0.000 1.054 3024 V CA -0.853 61.168 62.300 -0.465 0.000 0.882 3024 V CB 1.841 33.188 31.823 -0.793 0.000 1.002 3024 V HN 0.958 nan 8.190 nan 0.000 0.424 3025 T N 1.724 116.092 114.554 -0.311 0.000 2.840 3025 T HA 0.861 5.212 4.350 0.002 0.000 0.287 3025 T C -0.486 174.058 174.700 -0.259 0.000 0.991 3025 T CA -0.301 61.665 62.100 -0.224 0.000 0.964 3025 T CB 1.614 70.404 68.868 -0.130 0.000 0.954 3025 T HN 1.095 nan 8.240 nan 0.000 0.438 3026 A N 3.493 126.117 122.820 -0.327 0.000 2.337 3026 A HA 0.869 5.190 4.320 0.002 0.000 0.329 3026 A C -0.237 177.165 177.584 -0.303 0.000 1.146 3026 A CA -0.930 50.744 52.037 -0.606 0.000 0.800 3026 A CB 1.411 19.657 19.000 -1.256 0.000 1.220 3026 A HN 0.967 nan 8.150 nan 0.000 0.472 3027 K N 1.339 121.727 120.400 -0.021 0.000 2.498 3027 K HA 0.441 4.762 4.320 0.002 0.000 0.254 3027 K C -1.520 175.316 176.600 0.394 0.000 0.933 3027 K CA -0.532 55.870 56.287 0.192 0.000 0.806 3027 K CB 1.741 34.306 32.500 0.108 0.000 1.301 3027 K HN 0.686 nan 8.250 nan 0.000 0.432 3028 K N 5.179 125.756 120.400 0.295 0.000 2.450 3028 K HA 0.358 4.679 4.320 0.002 0.000 0.257 3028 K C -1.309 175.383 176.600 0.153 0.000 0.953 3028 K CA -0.647 55.774 56.287 0.223 0.000 0.844 3028 K CB 0.743 33.361 32.500 0.196 0.000 1.103 3028 K HN 0.450 nan 8.250 nan 0.000 0.429 3029 I N 5.910 126.560 120.570 0.133 0.000 2.557 3029 I HA 0.215 4.386 4.170 0.002 0.000 0.277 3029 I C 0.309 176.479 176.117 0.088 0.000 1.106 3029 I CA -0.398 60.959 61.300 0.095 0.000 1.180 3029 I CB 1.042 39.089 38.000 0.078 0.000 1.392 3029 I HN 0.851 nan 8.210 nan 0.000 0.506 3030 K N 2.046 122.499 120.400 0.089 0.000 4.777 3030 K HA -0.290 4.031 4.320 0.002 0.000 0.247 3030 K C 0.588 177.257 176.600 0.116 0.000 0.718 3030 K CA 1.820 58.154 56.287 0.079 0.000 0.778 3030 K CB -0.856 31.668 32.500 0.040 0.000 0.780 3030 K HN 0.507 nan 8.250 nan 0.000 0.811 3031 N N 1.742 120.474 118.700 0.054 0.000 2.214 3031 N HA 0.068 4.809 4.740 0.002 0.000 0.214 3031 N C -0.484 175.025 175.510 -0.001 0.000 1.132 3031 N CA 0.168 53.198 53.050 -0.033 0.000 0.856 3031 N CB 0.535 38.906 38.487 -0.194 0.000 1.020 3031 N HN 0.210 nan 8.380 nan 0.000 0.509 3032 R N 0.668 121.235 120.500 0.112 0.000 2.599 3032 R HA 0.501 4.842 4.340 0.002 0.000 0.295 3032 R C -1.097 175.310 176.300 0.179 0.000 0.963 3032 R CA -0.435 55.739 56.100 0.123 0.000 0.883 3032 R CB 1.231 31.573 30.300 0.069 0.000 1.171 3032 R HN -0.068 nan 8.270 nan 0.000 0.450 3033 L N 2.370 123.702 121.223 0.182 0.000 2.334 3033 L HA 0.555 4.896 4.340 0.002 0.000 0.273 3033 L C -0.430 176.560 176.870 0.200 0.000 1.013 3033 L CA -0.744 54.207 54.840 0.186 0.000 0.816 3033 L CB 1.984 44.069 42.059 0.044 0.000 1.278 3033 L HN 0.666 nan 8.230 nan 0.000 0.431 3034 E N 2.826 123.180 120.200 0.258 0.000 2.302 3034 E HA 0.378 4.729 4.350 0.002 0.000 0.263 3034 E C -2.011 174.675 176.600 0.143 0.000 0.897 3034 E CA -0.712 55.788 56.400 0.165 0.000 0.809 3034 E CB 2.289 32.054 29.700 0.108 0.000 1.270 3034 E HN 0.400 nan 8.360 nan 0.000 0.410 3035 L N 5.403 126.692 121.223 0.111 0.000 2.305 3035 L HA 0.485 4.826 4.340 0.002 0.000 0.284 3035 L C -1.686 175.150 176.870 -0.056 0.000 1.013 3035 L CA -0.648 54.196 54.840 0.007 0.000 0.819 3035 L CB 1.664 43.767 42.059 0.073 0.000 1.227 3035 L HN 0.334 nan 8.230 nan 0.000 0.417 3036 V N 5.990 125.826 119.914 -0.130 0.000 2.407 3036 V HA 0.547 4.668 4.120 0.002 0.000 0.291 3036 V C -0.561 175.381 176.094 -0.253 0.000 1.018 3036 V CA -0.647 61.560 62.300 -0.155 0.000 0.842 3036 V CB 1.716 33.480 31.823 -0.098 0.000 0.996 3036 V HN 0.496 nan 8.190 nan 0.000 0.426 3037 V N 3.709 123.383 119.914 -0.400 0.000 2.444 3037 V HA 0.473 4.594 4.120 0.002 0.000 0.294 3037 V C 0.175 176.086 176.094 -0.306 0.000 1.022 3037 V CA -0.579 61.437 62.300 -0.475 0.000 0.850 3037 V CB 1.413 32.655 31.823 -0.969 0.000 0.992 3037 V HN 0.946 nan 8.190 nan 0.000 0.426 3038 D N 4.073 124.404 120.400 -0.114 0.000 2.882 3038 D HA -0.210 4.432 4.640 0.002 0.000 0.229 3038 D C 1.319 177.619 176.300 -0.001 0.000 1.167 3038 D CA 1.904 55.907 54.000 0.006 0.000 0.759 3038 D CB -1.126 39.756 40.800 0.137 0.000 1.088 3038 D HN 1.468 nan 8.370 nan 0.000 0.425 3039 G N -1.015 107.758 108.800 -0.044 0.000 2.175 3039 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 3039 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 3039 G C 0.017 174.910 174.900 -0.012 0.000 0.982 3039 G CA 0.065 45.153 45.100 -0.020 0.000 0.641 3039 G HN 0.388 nan 8.290 nan 0.000 0.527 3040 N N 0.935 119.616 118.700 -0.033 0.000 2.425 3040 N HA 0.404 5.145 4.740 0.002 0.000 0.268 3040 N C -0.197 175.306 175.510 -0.011 0.000 0.991 3040 N CA -0.166 52.900 53.050 0.026 0.000 0.931 3040 N CB 1.591 40.178 38.487 0.166 0.000 1.130 3040 N HN 0.616 nan 8.380 nan 0.000 0.493 3041 Q N 1.506 121.326 119.800 0.033 0.000 2.230 3041 Q HA 0.550 4.891 4.340 0.002 0.000 0.253 3041 Q C -1.357 174.690 176.000 0.080 0.000 0.919 3041 Q CA -0.585 55.238 55.803 0.034 0.000 0.908 3041 Q CB 1.126 29.881 28.738 0.028 0.000 1.245 3041 Q HN 0.279 nan 8.270 nan 0.000 0.437 3042 V N 3.666 123.632 119.914 0.086 0.000 2.686 3042 V HA 0.331 4.453 4.120 0.002 0.000 0.306 3042 V C -1.132 175.023 176.094 0.103 0.000 1.065 3042 V CA -0.876 61.491 62.300 0.111 0.000 0.894 3042 V CB 2.177 34.096 31.823 0.161 0.000 1.004 3042 V HN 0.852 nan 8.190 nan 0.000 0.424 3043 D N 2.534 122.989 120.400 0.091 0.000 2.326 3043 D HA 0.899 5.540 4.640 0.002 0.000 0.248 3043 D C -0.169 176.188 176.300 0.094 0.000 1.001 3043 D CA -0.102 53.953 54.000 0.092 0.000 0.961 3043 D CB 2.265 43.108 40.800 0.071 0.000 1.183 3043 D HN 0.858 nan 8.370 nan 0.000 0.502 3044 A N 0.586 123.469 122.820 0.105 0.000 2.572 3044 A HA 0.627 4.948 4.320 0.002 0.000 0.295 3044 A C -1.366 176.289 177.584 0.118 0.000 1.072 3044 A CA -0.614 51.491 52.037 0.115 0.000 0.691 3044 A CB 2.070 21.150 19.000 0.132 0.000 1.291 3044 A HN 0.342 nan 8.150 nan 0.000 0.404 3045 Q N 0.232 120.079 119.800 0.079 0.000 2.389 3045 Q HA 0.639 4.980 4.340 0.002 0.000 0.277 3045 Q C -0.652 175.234 176.000 -0.189 0.000 1.082 3045 Q CA -0.196 55.586 55.803 -0.035 0.000 0.810 3045 Q CB 2.205 30.918 28.738 -0.043 0.000 1.374 3045 Q HN 1.026 nan 8.270 nan 0.000 0.422 3046 S N 2.772 118.142 115.700 -0.550 0.000 2.562 3046 S HA 0.461 4.932 4.470 0.002 0.000 0.275 3046 S C -1.838 172.538 174.600 -0.374 0.000 1.281 3046 S CA -1.292 56.403 58.200 -0.841 0.000 1.045 3046 S CB 0.610 62.917 63.200 -1.488 0.000 0.962 3046 S HN 0.668 nan 8.310 nan 0.000 0.503 3047 P HA 0.093 nan 4.420 nan 0.000 0.229 3047 P C -0.798 176.425 177.300 -0.128 0.000 1.160 3047 P CA 0.704 63.726 63.100 -0.130 0.000 0.777 3047 P CB -0.029 31.628 31.700 -0.071 0.000 0.814 3048 N N -1.160 117.438 118.700 -0.170 0.000 2.696 3048 N HA 0.179 4.920 4.740 0.002 0.000 0.246 3048 N C 0.093 175.514 175.510 -0.147 0.000 1.057 3048 N CA -0.186 52.789 53.050 -0.126 0.000 0.867 3048 N CB 0.873 39.308 38.487 -0.088 0.000 1.141 3048 N HN -0.240 nan 8.380 nan 0.000 0.517 3049 S N 0.501 116.125 115.700 -0.126 0.000 2.547 3049 S HA -0.100 4.371 4.470 0.002 0.000 0.235 3049 S C 1.933 176.488 174.600 -0.075 0.000 0.980 3049 S CA 0.423 58.556 58.200 -0.112 0.000 0.941 3049 S CB 0.025 63.172 63.200 -0.089 0.000 0.763 3049 S HN 0.716 nan 8.310 nan 0.000 0.532 3050 A N 1.005 123.788 122.820 -0.063 0.000 2.067 3050 A HA 0.173 4.494 4.320 0.002 0.000 0.217 3050 A C 1.134 178.697 177.584 -0.035 0.000 1.156 3050 A CA 0.407 52.418 52.037 -0.043 0.000 0.683 3050 A CB 0.047 19.025 19.000 -0.037 0.000 0.808 3050 A HN 0.352 nan 8.150 nan 0.000 0.455 3051 S N -0.441 115.236 115.700 -0.038 0.000 2.437 3051 S HA 0.433 4.904 4.470 0.002 0.000 0.305 3051 S C 0.818 175.413 174.600 -0.008 0.000 1.109 3051 S CA 0.082 58.272 58.200 -0.018 0.000 1.099 3051 S CB 1.492 64.686 63.200 -0.011 0.000 1.004 3051 S HN 0.554 nan 8.310 nan 0.000 0.475 3052 T N -1.483 113.076 114.554 0.007 0.000 3.016 3052 T HA 0.274 4.625 4.350 0.002 0.000 0.271 3052 T C 0.468 175.196 174.700 0.046 0.000 0.968 3052 T CA -0.226 61.889 62.100 0.024 0.000 0.891 3052 T CB 0.347 69.221 68.868 0.009 0.000 1.149 3052 T HN 0.376 nan 8.240 nan 0.000 0.524 3053 S N 1.059 116.781 115.700 0.036 0.000 2.473 3053 S HA 0.735 5.206 4.470 0.002 0.000 0.307 3053 S C -0.383 174.241 174.600 0.040 0.000 1.094 3053 S CA -0.599 57.622 58.200 0.035 0.000 1.070 3053 S CB 1.073 64.282 63.200 0.016 0.000 1.019 3053 S HN 0.617 nan 8.310 nan 0.000 0.480 3054 A N 4.012 126.861 122.820 0.047 0.000 2.650 3054 A HA 0.335 4.656 4.320 0.002 0.000 0.320 3054 A C -0.273 177.334 177.584 0.039 0.000 1.466 3054 A CA -0.545 51.521 52.037 0.048 0.000 1.099 3054 A CB -0.141 18.896 19.000 0.060 0.000 1.136 3054 A HN 0.795 nan 8.150 nan 0.000 0.532 3055 D N 3.533 123.949 120.400 0.028 0.000 2.498 3055 D HA 0.117 4.758 4.640 0.002 0.000 0.229 3055 D C 0.704 177.025 176.300 0.033 0.000 1.188 3055 D CA 0.609 54.621 54.000 0.019 0.000 1.028 3055 D CB 0.378 41.184 40.800 0.009 0.000 1.087 3055 D HN 0.632 nan 8.370 nan 0.000 0.510 3056 T N -1.189 113.390 114.554 0.042 0.000 2.937 3056 T HA 0.481 4.832 4.350 0.002 0.000 0.283 3056 T C 0.353 175.074 174.700 0.036 0.000 1.012 3056 T CA -0.935 61.201 62.100 0.060 0.000 0.997 3056 T CB 2.160 71.088 68.868 0.099 0.000 1.136 3056 T HN 0.074 nan 8.240 nan 0.000 0.551 3057 N N 0.249 118.978 118.700 0.047 0.000 2.776 3057 N HA 0.202 4.943 4.740 0.002 0.000 0.215 3057 N C -2.114 173.422 175.510 0.044 0.000 1.347 3057 N CA -0.256 52.812 53.050 0.030 0.000 1.323 3057 N CB 0.214 38.708 38.487 0.013 0.000 1.547 3057 N HN 0.754 nan 8.380 nan 0.000 0.582 3058 D N -0.572 119.865 120.400 0.061 0.000 2.714 3058 D HA 0.583 5.225 4.640 0.002 0.000 0.278 3058 D C -2.679 173.609 176.300 -0.020 0.000 1.102 3058 D CA -1.323 52.697 54.000 0.033 0.000 1.108 3058 D CB 1.438 42.267 40.800 0.047 0.000 1.444 3058 D HN 0.040 nan 8.370 nan 0.000 0.568 3059 P HA 0.221 nan 4.420 nan 0.000 0.276 3059 P C -0.942 176.041 177.300 -0.528 0.000 1.244 3059 P CA -0.452 62.410 63.100 -0.396 0.000 0.801 3059 P CB 0.692 31.971 31.700 -0.702 0.000 1.006 3060 V N 3.407 123.023 119.914 -0.496 0.000 2.333 3060 V HA 0.295 4.416 4.120 0.002 0.000 0.274 3060 V C -0.190 175.676 176.094 -0.379 0.000 1.028 3060 V CA -0.128 61.933 62.300 -0.398 0.000 0.851 3060 V CB -0.665 30.910 31.823 -0.414 0.000 1.000 3060 V HN 0.385 nan 8.190 nan 0.000 0.456 3061 F N 3.644 123.580 119.950 -0.024 0.000 2.399 3061 F HA 0.649 5.177 4.527 0.002 0.000 0.334 3061 F C 0.217 176.050 175.800 0.055 0.000 1.097 3061 F CA -0.708 57.329 58.000 0.062 0.000 1.076 3061 F CB 1.764 40.778 39.000 0.023 0.000 1.162 3061 F HN 0.161 nan 8.300 nan 0.000 0.495 3062 V N 1.619 121.754 119.914 0.370 0.000 2.588 3062 V HA 0.603 4.725 4.120 0.002 0.000 0.304 3062 V C 0.456 176.665 176.094 0.192 0.000 1.042 3062 V CA -0.347 62.075 62.300 0.203 0.000 0.877 3062 V CB 1.033 33.062 31.823 0.344 0.000 0.996 3062 V HN 1.011 nan 8.190 nan 0.000 0.425 3063 G N 3.052 111.780 108.800 -0.121 0.000 2.205 3063 G HA2 0.112 4.073 3.960 0.002 0.000 0.261 3063 G HA3 0.112 4.073 3.960 0.002 0.000 0.261 3063 G C 0.675 175.646 174.900 0.118 0.000 0.980 3063 G CA 0.170 45.197 45.100 -0.122 0.000 0.632 3063 G HN 2.137 nan 8.290 nan 0.000 0.533 3064 G N -1.448 107.451 108.800 0.164 0.000 2.343 3064 G HA2 0.709 4.670 3.960 0.002 0.000 0.289 3064 G HA3 0.709 4.670 3.960 0.002 0.000 0.289 3064 G C -0.763 174.071 174.900 -0.111 0.000 1.295 3064 G CA -0.051 45.091 45.100 0.069 0.000 0.869 3064 G HN 1.792 nan 8.290 nan 0.000 0.522 3065 F N -2.469 117.067 119.950 -0.690 0.000 2.713 3065 F HA 0.836 5.364 4.527 0.001 0.000 0.311 3065 F C -3.015 172.029 175.800 -1.260 0.000 1.141 3065 F CA -2.492 54.685 58.000 -1.371 0.000 0.939 3065 F CB 0.728 39.104 39.000 -1.041 0.000 1.325 3065 F HN 0.467 nan 8.300 nan 0.000 0.453 3066 P HA 0.230 nan 4.420 nan 0.000 0.265 3066 P C 0.014 177.097 177.300 -0.362 0.000 1.193 3066 P CA 0.200 62.966 63.100 -0.557 0.000 0.765 3066 P CB 0.655 32.161 31.700 -0.322 0.000 0.823 3067 G N 1.893 110.527 108.800 -0.276 0.000 2.340 3067 G HA2 0.334 4.295 3.960 0.002 0.000 0.245 3067 G HA3 0.334 4.295 3.960 0.002 0.000 0.245 3067 G C 1.046 175.891 174.900 -0.091 0.000 1.294 3067 G CA 0.293 45.266 45.100 -0.213 0.000 0.896 3067 G HN 0.863 nan 8.290 nan 0.000 0.522 3068 G N 1.082 109.856 108.800 -0.043 0.000 2.213 3068 G HA2 -0.241 3.721 3.960 0.002 0.000 0.236 3068 G HA3 -0.241 3.721 3.960 0.002 0.000 0.236 3068 G C 0.518 175.425 174.900 0.012 0.000 0.991 3068 G CA 0.223 45.319 45.100 -0.008 0.000 0.629 3068 G HN 0.737 nan 8.290 nan 0.000 0.517 3069 L N 0.982 122.238 121.223 0.055 0.000 2.436 3069 L HA 0.365 4.707 4.340 0.002 0.000 0.265 3069 L C 0.388 177.175 176.870 -0.137 0.000 1.168 3069 L CA -0.900 53.926 54.840 -0.023 0.000 0.815 3069 L CB 0.494 42.526 42.059 -0.046 0.000 1.109 3069 L HN 0.080 nan 8.230 nan 0.000 0.462 3070 N N 2.041 120.573 118.700 -0.279 0.000 2.529 3070 N HA 0.194 4.935 4.740 0.002 0.000 0.278 3070 N C -0.666 174.415 175.510 -0.715 0.000 1.146 3070 N CA -0.195 52.533 53.050 -0.537 0.000 0.980 3070 N CB 1.307 39.380 38.487 -0.690 0.000 1.124 3070 N HN 0.409 nan 8.380 nan 0.000 0.458 3071 Q N 2.290 121.598 119.800 -0.820 0.000 3.412 3071 Q HA 0.177 4.518 4.340 0.002 0.000 0.219 3071 Q C -0.104 175.597 176.000 -0.498 0.000 0.913 3071 Q CA -0.204 55.184 55.803 -0.691 0.000 0.722 3071 Q CB 0.142 28.349 28.738 -0.885 0.000 1.385 3071 Q HN 0.583 nan 8.270 nan 0.000 0.461 3072 F N -0.571 119.286 119.950 -0.154 0.000 2.722 3072 F HA 0.009 4.537 4.527 0.001 0.000 0.298 3072 F C 1.826 177.543 175.800 -0.139 0.000 1.175 3072 F CA 0.740 58.666 58.000 -0.123 0.000 1.462 3072 F CB 0.472 39.423 39.000 -0.081 0.000 1.111 3072 F HN 0.477 nan 8.300 nan 0.000 0.592 3073 G N -0.250 108.531 108.800 -0.032 0.000 3.324 3073 G HA2 0.428 4.389 3.960 0.002 0.000 0.251 3073 G HA3 0.428 4.389 3.960 0.002 0.000 0.251 3073 G C 0.049 174.897 174.900 -0.087 0.000 1.072 3073 G CA -0.053 45.024 45.100 -0.037 0.000 0.787 3073 G HN 0.133 nan 8.290 nan 0.000 0.537 3074 L N -0.273 120.844 121.223 -0.177 0.000 2.350 3074 L HA 0.527 4.868 4.340 0.002 0.000 0.260 3074 L C 0.909 177.656 176.870 -0.204 0.000 1.015 3074 L CA -0.718 54.027 54.840 -0.159 0.000 0.821 3074 L CB 2.573 44.570 42.059 -0.104 0.000 1.370 3074 L HN 0.045 nan 8.230 nan 0.000 0.416 3075 T N -4.376 110.092 114.554 -0.142 0.000 3.111 3075 T HA 0.164 4.515 4.350 0.002 0.000 0.284 3075 T C 0.151 174.845 174.700 -0.010 0.000 0.983 3075 T CA -0.178 61.864 62.100 -0.097 0.000 0.900 3075 T CB 0.367 69.161 68.868 -0.124 0.000 1.132 3075 T HN 0.515 nan 8.240 nan 0.000 0.531 3076 T N 1.587 116.159 114.554 0.030 0.000 2.896 3076 T HA 0.501 4.852 4.350 0.002 0.000 0.297 3076 T C -0.272 174.487 174.700 0.099 0.000 1.108 3076 T CA -0.525 61.605 62.100 0.050 0.000 1.004 3076 T CB 1.671 70.566 68.868 0.046 0.000 1.159 3076 T HN 0.403 nan 8.240 nan 0.000 0.499 3077 N N 2.546 121.269 118.700 0.039 0.000 2.159 3077 N HA 0.241 4.982 4.740 0.002 0.000 0.217 3077 N C 0.031 175.469 175.510 -0.119 0.000 1.223 3077 N CA -0.400 52.615 53.050 -0.058 0.000 0.896 3077 N CB 0.360 38.739 38.487 -0.180 0.000 1.064 3077 N HN 0.434 nan 8.380 nan 0.000 0.518 3078 I N 2.288 122.835 120.570 -0.038 0.000 2.618 3078 I HA 0.011 4.182 4.170 0.002 0.000 0.284 3078 I C 0.464 176.579 176.117 -0.004 0.000 1.146 3078 I CA -0.113 61.171 61.300 -0.026 0.000 1.425 3078 I CB 0.514 38.517 38.000 0.004 0.000 1.383 3078 I HN 0.080 nan 8.210 nan 0.000 0.562 3079 R N 5.334 125.830 120.500 -0.006 0.000 2.390 3079 R HA 0.227 4.568 4.340 0.002 0.000 0.291 3079 R C -0.390 175.958 176.300 0.079 0.000 1.070 3079 R CA -0.637 55.489 56.100 0.042 0.000 1.014 3079 R CB 0.657 30.983 30.300 0.044 0.000 1.007 3079 R HN 0.367 nan 8.270 nan 0.000 0.466 3080 F N 2.892 122.796 119.950 -0.078 0.000 2.572 3080 F HA 0.065 4.593 4.527 0.002 0.000 0.370 3080 F C 0.383 176.130 175.800 -0.088 0.000 1.103 3080 F CA 0.162 58.088 58.000 -0.122 0.000 1.286 3080 F CB 0.456 39.290 39.000 -0.276 0.000 1.105 3080 F HN 0.337 nan 8.300 nan 0.000 0.583 3081 R N 4.632 124.628 120.500 -0.840 0.000 2.468 3081 R HA 0.614 4.955 4.340 0.002 0.000 0.302 3081 R C -0.596 175.075 176.300 -1.048 0.000 1.041 3081 R CA -0.035 55.636 56.100 -0.714 0.000 0.899 3081 R CB 0.709 30.807 30.300 -0.337 0.000 1.167 3081 R HN 0.987 nan 8.270 nan 0.000 0.483 3082 G N 1.520 109.729 108.800 -0.985 0.000 2.399 3082 G HA2 0.190 4.151 3.960 0.002 0.000 0.256 3082 G HA3 0.190 4.151 3.960 0.002 0.000 0.256 3082 G C -1.863 173.041 174.900 0.006 0.000 1.236 3082 G CA -0.257 44.530 45.100 -0.522 0.000 0.914 3082 G HN 0.625 nan 8.290 nan 0.000 0.482 3083 c N 0.189 118.936 118.600 0.246 0.000 2.498 3083 c HA 0.883 5.454 4.570 0.002 0.000 0.316 3083 c C -0.469 173.951 174.090 0.550 0.000 1.209 3083 c CA -0.542 56.032 56.329 0.409 0.000 1.518 3083 c CB -0.186 42.478 42.510 0.255 0.000 2.147 3083 c HN 0.606 nan 8.230 nan 0.000 0.483 3084 I N 5.831 126.784 120.570 0.638 0.000 2.608 3084 I HA 0.661 4.833 4.170 0.002 0.000 0.295 3084 I C -0.365 176.092 176.117 0.566 0.000 1.049 3084 I CA -0.542 61.125 61.300 0.612 0.000 1.063 3084 I CB 1.798 40.000 38.000 0.337 0.000 1.248 3084 I HN 0.730 nan 8.210 nan 0.000 0.424 3085 R N 3.354 124.174 120.500 0.533 0.000 2.698 3085 R HA 0.434 4.776 4.340 0.002 0.000 0.275 3085 R C -0.827 175.620 176.300 0.245 0.000 1.001 3085 R CA -0.323 55.948 56.100 0.286 0.000 0.896 3085 R CB 1.990 32.282 30.300 -0.013 0.000 1.218 3085 R HN 0.675 nan 8.270 nan 0.000 0.462 3086 S N 0.881 116.692 115.700 0.185 0.000 3.631 3086 S HA -0.195 4.276 4.470 0.002 0.000 0.366 3086 S C -0.053 174.664 174.600 0.196 0.000 0.993 3086 S CA 0.759 59.047 58.200 0.148 0.000 1.167 3086 S CB -1.473 61.769 63.200 0.069 0.000 0.909 3086 S HN 0.534 nan 8.310 nan 0.000 0.478 3087 L N 1.710 123.075 121.223 0.237 0.000 2.380 3087 L HA 0.629 4.970 4.340 0.002 0.000 0.273 3087 L C 0.142 177.064 176.870 0.086 0.000 1.138 3087 L CA 0.703 55.661 54.840 0.198 0.000 0.832 3087 L CB 0.485 42.655 42.059 0.185 0.000 1.124 3087 L HN 0.374 nan 8.230 nan 0.000 0.454 3088 K N 4.300 124.742 120.400 0.071 0.000 2.568 3088 K HA 0.737 5.058 4.320 0.002 0.000 0.273 3088 K C -1.905 174.709 176.600 0.023 0.000 0.951 3088 K CA -0.882 55.422 56.287 0.029 0.000 0.854 3088 K CB 1.431 33.955 32.500 0.041 0.000 1.424 3088 K HN 0.354 nan 8.250 nan 0.000 0.427 3089 L N 1.060 122.293 121.223 0.017 0.000 2.410 3089 L HA 0.506 4.847 4.340 0.002 0.000 0.270 3089 L C -1.043 175.896 176.870 0.114 0.000 0.983 3089 L CA -0.310 54.561 54.840 0.051 0.000 0.822 3089 L CB 2.482 44.530 42.059 -0.018 0.000 1.285 3089 L HN 0.780 nan 8.230 nan 0.000 0.409 3090 T N 2.004 116.630 114.554 0.120 0.000 2.864 3090 T HA 0.485 4.836 4.350 0.002 0.000 0.299 3090 T C -0.254 174.515 174.700 0.115 0.000 1.011 3090 T CA -0.987 61.175 62.100 0.103 0.000 0.975 3090 T CB 1.102 70.009 68.868 0.065 0.000 0.962 3090 T HN 0.489 nan 8.240 nan 0.000 0.448 3091 K N 1.323 121.784 120.400 0.100 0.000 2.526 3091 K HA 0.671 4.992 4.320 0.002 0.000 0.256 3091 K C 1.714 178.330 176.600 0.026 0.000 1.035 3091 K CA -1.000 55.321 56.287 0.057 0.000 1.011 3091 K CB 0.228 32.710 32.500 -0.029 0.000 1.343 3091 K HN 0.428 nan 8.250 nan 0.000 0.510 3092 G N 0.259 109.062 108.800 0.006 0.000 2.471 3092 G HA2 -0.104 3.857 3.960 0.002 0.000 0.219 3092 G HA3 -0.104 3.857 3.960 0.002 0.000 0.219 3092 G C 0.076 174.973 174.900 -0.005 0.000 1.125 3092 G CA 0.633 45.736 45.100 0.005 0.000 0.775 3092 G HN 0.639 nan 8.290 nan 0.000 0.548 3093 T N -0.849 113.694 114.554 -0.019 0.000 2.888 3093 T HA 0.634 4.985 4.350 0.002 0.000 0.284 3093 T C 0.646 175.338 174.700 -0.013 0.000 1.017 3093 T CA -0.018 62.069 62.100 -0.021 0.000 1.022 3093 T CB 2.081 70.927 68.868 -0.038 0.000 1.013 3093 T HN 1.213 nan 8.240 nan 0.000 0.465 3094 G N 2.106 110.902 108.800 -0.007 0.000 2.593 3094 G HA2 -0.094 3.867 3.960 0.002 0.000 0.237 3094 G HA3 -0.094 3.867 3.960 0.002 0.000 0.237 3094 G C -0.702 174.204 174.900 0.010 0.000 1.312 3094 G CA 0.133 45.233 45.100 0.000 0.000 0.896 3094 G HN 1.140 nan 8.290 nan 0.000 0.574 3095 K N -0.806 119.604 120.400 0.016 0.000 2.395 3095 K HA 0.761 5.082 4.320 0.002 0.000 0.245 3095 K C -3.028 173.590 176.600 0.031 0.000 1.017 3095 K CA -1.822 54.477 56.287 0.020 0.000 0.852 3095 K CB 0.861 33.369 32.500 0.015 0.000 1.311 3095 K HN 0.433 nan 8.250 nan 0.000 0.452 3096 P HA -0.111 nan 4.420 nan 0.000 0.261 3096 P C -1.125 176.195 177.300 0.034 0.000 1.165 3096 P CA 0.101 63.224 63.100 0.037 0.000 0.759 3096 P CB 0.327 32.044 31.700 0.029 0.000 0.772 3097 L N 3.794 125.042 121.223 0.042 0.000 2.264 3097 L HA 0.191 4.532 4.340 0.002 0.000 0.287 3097 L C 0.128 176.998 176.870 -0.000 0.000 1.039 3097 L CA -0.597 54.260 54.840 0.028 0.000 0.829 3097 L CB 0.428 42.521 42.059 0.057 0.000 1.211 3097 L HN 0.281 nan 8.230 nan 0.000 0.427 3098 E N 4.883 125.079 120.200 -0.006 0.000 2.166 3098 E HA 0.109 4.460 4.350 0.002 0.000 0.279 3098 E C -0.466 176.101 176.600 -0.054 0.000 1.095 3098 E CA -0.226 56.166 56.400 -0.013 0.000 0.888 3098 E CB 1.527 31.227 29.700 -0.001 0.000 1.041 3098 E HN 0.333 nan 8.360 nan 0.000 0.414 3099 V N 4.389 124.247 119.914 -0.093 0.000 2.415 3099 V HA 0.012 4.133 4.120 0.002 0.000 0.267 3099 V C 0.777 176.738 176.094 -0.222 0.000 1.042 3099 V CA -0.194 61.967 62.300 -0.230 0.000 1.000 3099 V CB -0.102 31.488 31.823 -0.389 0.000 1.015 3099 V HN 0.542 nan 8.190 nan 0.000 0.478 3100 N N 3.812 122.398 118.700 -0.190 0.000 2.527 3100 N HA 0.293 5.035 4.740 0.002 0.000 0.236 3100 N C 0.591 176.038 175.510 -0.104 0.000 0.999 3100 N CA -0.580 52.427 53.050 -0.072 0.000 0.935 3100 N CB 0.437 38.910 38.487 -0.024 0.000 1.132 3100 N HN 0.522 nan 8.380 nan 0.000 0.511 3101 F N 2.353 122.320 119.950 0.028 0.000 2.408 3101 F HA -0.064 4.465 4.527 0.002 0.000 0.300 3101 F C 2.337 178.137 175.800 0.000 0.000 1.090 3101 F CA 0.607 58.617 58.000 0.017 0.000 1.427 3101 F CB 0.088 39.099 39.000 0.018 0.000 1.070 3101 F HN 0.616 nan 8.300 nan 0.000 0.549 3102 A N -0.423 122.484 122.820 0.144 0.000 2.167 3102 A HA -0.051 4.270 4.320 0.002 0.000 0.214 3102 A C 1.720 179.331 177.584 0.044 0.000 1.151 3102 A CA 0.850 52.936 52.037 0.082 0.000 0.735 3102 A CB -0.312 18.726 19.000 0.063 0.000 0.802 3102 A HN 0.313 nan 8.150 nan 0.000 0.467 3103 K N -0.167 120.247 120.400 0.023 0.000 2.537 3103 K HA 0.424 4.745 4.320 0.002 0.000 0.206 3103 K C 0.141 176.731 176.600 -0.016 0.000 1.041 3103 K CA 0.029 56.316 56.287 -0.000 0.000 1.090 3103 K CB 0.806 33.299 32.500 -0.012 0.000 0.833 3103 K HN 0.365 nan 8.250 nan 0.000 0.493 3104 A N 0.778 123.597 122.820 -0.001 0.000 2.386 3104 A HA 0.186 4.507 4.320 0.002 0.000 0.248 3104 A C 1.276 178.870 177.584 0.015 0.000 1.082 3104 A CA -0.264 51.769 52.037 -0.006 0.000 0.789 3104 A CB 0.258 19.296 19.000 0.063 0.000 1.025 3104 A HN 0.305 nan 8.150 nan 0.000 0.490 3105 L N -0.274 120.957 121.223 0.012 0.000 2.046 3105 L HA -0.061 4.280 4.340 0.002 0.000 0.208 3105 L C 0.748 177.646 176.870 0.047 0.000 1.077 3105 L CA 1.415 56.270 54.840 0.025 0.000 0.747 3105 L CB -0.318 41.754 42.059 0.021 0.000 0.896 3105 L HN 0.761 nan 8.230 nan 0.000 0.432 3106 E N -0.889 119.354 120.200 0.072 0.000 2.366 3106 E HA 0.622 4.973 4.350 0.002 0.000 0.278 3106 E C -1.396 175.230 176.600 0.042 0.000 0.923 3106 E CA -0.521 55.916 56.400 0.061 0.000 0.761 3106 E CB 2.749 32.510 29.700 0.102 0.000 1.231 3106 E HN -0.044 nan 8.360 nan 0.000 0.443 3107 L N 1.726 122.929 121.223 -0.034 0.000 2.464 3107 L HA 0.589 4.930 4.340 0.002 0.000 0.266 3107 L C -0.737 176.020 176.870 -0.189 0.000 0.965 3107 L CA -0.652 54.135 54.840 -0.087 0.000 0.833 3107 L CB 2.121 44.152 42.059 -0.046 0.000 1.296 3107 L HN 0.296 nan 8.230 nan 0.000 0.405 3108 R N 1.794 122.110 120.500 -0.306 0.000 2.473 3108 R HA 0.441 4.782 4.340 0.002 0.000 0.303 3108 R C 0.265 176.431 176.300 -0.224 0.000 1.002 3108 R CA -0.367 55.539 56.100 -0.322 0.000 0.884 3108 R CB 1.928 31.876 30.300 -0.587 0.000 1.173 3108 R HN 0.911 nan 8.270 nan 0.000 0.464 3109 G N 1.726 110.436 108.800 -0.150 0.000 2.323 3109 G HA2 -0.237 3.724 3.960 0.002 0.000 0.292 3109 G HA3 -0.237 3.724 3.960 0.002 0.000 0.292 3109 G C -0.325 174.475 174.900 -0.167 0.000 1.040 3109 G CA 0.256 45.286 45.100 -0.115 0.000 0.942 3109 G HN 0.364 nan 8.290 nan 0.000 0.506 3110 V N -0.516 119.271 119.914 -0.211 0.000 2.709 3110 V HA 0.560 4.681 4.120 0.002 0.000 0.308 3110 V C 0.152 176.107 176.094 -0.232 0.000 1.062 3110 V CA -0.714 61.363 62.300 -0.372 0.000 0.901 3110 V CB 2.178 33.708 31.823 -0.488 0.000 1.003 3110 V HN 0.408 nan 8.190 nan 0.000 0.425 3111 Q N 4.588 124.259 119.800 -0.215 0.000 2.506 3111 Q HA 0.339 4.680 4.340 0.002 0.000 0.242 3111 Q C -2.011 173.932 176.000 -0.096 0.000 1.060 3111 Q CA -1.834 53.928 55.803 -0.069 0.000 0.826 3111 Q CB 1.927 30.709 28.738 0.073 0.000 1.169 3111 Q HN 0.453 nan 8.270 nan 0.000 0.521 3112 P HA -0.235 nan 4.420 nan 0.000 0.217 3112 P C 0.839 178.164 177.300 0.041 0.000 1.151 3112 P CA 1.480 64.570 63.100 -0.015 0.000 0.849 3112 P CB 0.238 31.959 31.700 0.035 0.000 0.787 3113 V N -5.893 114.042 119.914 0.034 0.000 3.578 3113 V HA 0.341 4.462 4.120 0.002 0.000 0.290 3113 V C 0.339 176.463 176.094 0.051 0.000 1.376 3113 V CA 0.471 62.800 62.300 0.049 0.000 1.083 3113 V CB -0.317 31.528 31.823 0.037 0.000 0.911 3113 V HN 0.159 nan 8.190 nan 0.000 0.433 3114 S N -1.237 114.494 115.700 0.052 0.000 2.565 3114 S HA 0.620 5.091 4.470 0.002 0.000 0.274 3114 S C -1.053 173.587 174.600 0.066 0.000 1.144 3114 S CA -0.463 57.772 58.200 0.058 0.000 0.849 3114 S CB 1.275 64.490 63.200 0.026 0.000 1.103 3114 S HN 0.334 nan 8.310 nan 0.000 0.455 3115 c N 2.578 121.228 118.600 0.084 0.000 2.417 3115 c HA 0.755 5.327 4.570 0.002 0.000 0.324 3115 c C -2.426 171.630 174.090 -0.057 0.000 1.240 3115 c CA -1.108 55.253 56.329 0.054 0.000 1.632 3115 c CB 1.057 43.700 42.510 0.222 0.000 2.241 3115 c HN 0.790 nan 8.230 nan 0.000 0.499 3116 P HA 0.269 nan 4.420 nan 0.000 0.269 3116 P C -0.036 177.194 177.300 -0.116 0.000 1.209 3116 P CA 0.440 63.409 63.100 -0.218 0.000 0.776 3116 P CB 0.629 32.090 31.700 -0.398 0.000 0.876 3117 T N 0.000 114.508 114.554 -0.077 0.000 3.816 3117 T HA 0.000 4.351 4.350 0.002 0.000 0.228 3117 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 3117 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3117 T HN 0.000 nan 8.240 nan 0.000 0.658