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_B 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 0.000 174.668 174.600 0.113 0.000 1.055 2936 S CA 0.000 58.257 58.200 0.096 0.000 1.107 2936 S CB 0.000 63.272 63.200 0.119 0.000 0.593 2937 G N 0.585 109.497 108.800 0.187 0.000 2.933 2937 G HA2 0.559 4.518 3.960 -0.001 0.000 0.203 2937 G HA3 0.559 4.518 3.960 -0.001 0.000 0.203 2937 G C -1.692 173.327 174.900 0.199 0.000 1.170 2937 G CA -0.043 45.188 45.100 0.219 0.000 0.880 2937 G HN 0.621 nan 8.290 nan 0.000 0.573 2938 T N 0.560 115.242 114.554 0.214 0.000 2.779 2938 T HA 0.514 4.864 4.350 -0.001 0.000 0.280 2938 T C -1.550 173.211 174.700 0.101 0.000 0.987 2938 T CA -0.037 62.080 62.100 0.029 0.000 0.966 2938 T CB 1.440 70.142 68.868 -0.278 0.000 0.933 2938 T HN 0.386 nan 8.240 nan 0.000 0.442 2939 Y N 2.950 123.159 120.300 -0.152 0.000 2.361 2939 Y HA 0.636 5.185 4.550 -0.001 0.000 0.332 2939 Y C -1.475 174.243 175.900 -0.303 0.000 1.101 2939 Y CA -1.671 56.386 58.100 -0.073 0.000 1.137 2939 Y CB 0.669 39.104 38.460 -0.042 0.000 1.207 2939 Y HN 0.545 nan 8.280 nan 0.000 0.463 2940 F N 4.643 124.119 119.950 -0.789 0.000 2.477 2940 F HA 0.229 4.755 4.527 -0.001 0.000 0.335 2940 F C 0.541 175.731 175.800 -1.017 0.000 1.130 2940 F CA -1.111 56.517 58.000 -0.619 0.000 0.948 2940 F CB 1.416 40.292 39.000 -0.205 0.000 1.154 2940 F HN 0.573 nan 8.300 nan 0.000 0.439 2941 D N 0.406 120.495 120.400 -0.518 0.000 2.355 2941 D HA 0.141 4.780 4.640 -0.001 0.000 0.218 2941 D C 1.679 177.878 176.300 -0.169 0.000 1.004 2941 D CA 0.863 54.663 54.000 -0.333 0.000 0.880 2941 D CB 0.206 40.960 40.800 -0.078 0.000 0.911 2941 D HN 0.783 nan 8.370 nan 0.000 0.528 2942 G N -0.363 108.363 108.800 -0.122 0.000 2.159 2942 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.227 2942 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.227 2942 G C 1.008 175.893 174.900 -0.025 0.000 0.986 2942 G CA 0.817 45.874 45.100 -0.071 0.000 0.651 2942 G HN 0.641 nan 8.290 nan 0.000 0.523 2943 T N -3.030 111.516 114.554 -0.014 0.000 2.971 2943 T HA 0.585 4.934 4.350 -0.001 0.000 0.252 2943 T C 1.430 176.145 174.700 0.024 0.000 1.022 2943 T CA 1.211 63.308 62.100 -0.005 0.000 0.980 2943 T CB 1.059 69.915 68.868 -0.019 0.000 1.044 2943 T HN 1.421 nan 8.240 nan 0.000 0.501 2944 G N 0.996 109.823 108.800 0.045 0.000 3.291 2944 G HA2 0.712 4.671 3.960 -0.001 0.000 0.173 2944 G HA3 0.712 4.671 3.960 -0.001 0.000 0.173 2944 G C -1.085 173.982 174.900 0.279 0.000 1.099 2944 G CA -0.759 44.380 45.100 0.065 0.000 0.794 2944 G HN 0.629 nan 8.290 nan 0.000 0.651 2945 F N -2.712 117.309 119.950 0.118 0.000 2.978 2945 F HA 0.784 5.311 4.527 -0.001 0.000 0.324 2945 F C -0.832 175.122 175.800 0.258 0.000 1.157 2945 F CA -1.314 56.820 58.000 0.223 0.000 0.879 2945 F CB 1.090 40.178 39.000 0.145 0.000 1.364 2945 F HN 0.938 nan 8.300 nan 0.000 0.465 2946 A N 1.193 124.373 122.820 0.599 0.000 2.371 2946 A HA 0.705 5.024 4.320 -0.001 0.000 0.311 2946 A C -1.364 176.583 177.584 0.606 0.000 1.068 2946 A CA -0.916 51.402 52.037 0.467 0.000 0.744 2946 A CB 1.715 21.038 19.000 0.537 0.000 1.239 2946 A HN 0.826 nan 8.150 nan 0.000 0.435 2947 K N 2.733 123.395 120.400 0.438 0.000 2.357 2947 K HA 0.538 4.857 4.320 -0.001 0.000 0.251 2947 K C 0.853 177.513 176.600 0.100 0.000 1.069 2947 K CA 0.116 56.581 56.287 0.297 0.000 0.994 2947 K CB 0.728 33.428 32.500 0.333 0.000 1.411 2947 K HN 0.776 nan 8.250 nan 0.000 0.450 2948 A N 3.810 126.643 122.820 0.021 0.000 1.824 2948 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 2948 A C 0.769 178.289 177.584 -0.106 0.000 1.209 2948 A CA 1.647 53.629 52.037 -0.093 0.000 0.614 2948 A CB -0.442 18.441 19.000 -0.195 0.000 0.852 2948 A HN 0.537 nan 8.150 nan 0.000 0.447 2949 V N -5.164 114.672 119.914 -0.130 0.000 3.164 2949 V HA 0.879 4.999 4.120 -0.001 0.000 0.313 2949 V C 0.088 176.134 176.094 -0.079 0.000 1.188 2949 V CA -0.354 61.901 62.300 -0.075 0.000 1.058 2949 V CB 1.129 32.937 31.823 -0.026 0.000 1.110 2949 V HN 0.953 nan 8.190 nan 0.000 0.453 2950 G N -1.524 107.265 108.800 -0.018 0.000 2.658 2950 G HA2 0.645 4.605 3.960 -0.001 0.000 0.292 2950 G HA3 0.645 4.605 3.960 -0.001 0.000 0.292 2950 G C 0.539 175.462 174.900 0.038 0.000 1.320 2950 G CA -0.401 44.690 45.100 -0.015 0.000 0.933 2950 G HN 2.278 nan 8.290 nan 0.000 0.476 2951 G N -1.141 107.679 108.800 0.033 0.000 2.305 2951 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.287 2951 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.287 2951 G C 0.036 174.966 174.900 0.050 0.000 1.036 2951 G CA 0.601 45.720 45.100 0.032 0.000 0.887 2951 G HN 0.922 nan 8.290 nan 0.000 0.505 2952 F N 0.448 120.368 119.950 -0.050 0.000 2.394 2952 F HA 0.610 5.136 4.527 -0.001 0.000 0.340 2952 F C 0.579 176.364 175.800 -0.024 0.000 1.105 2952 F CA -0.656 57.320 58.000 -0.041 0.000 1.124 2952 F CB 0.998 39.964 39.000 -0.057 0.000 1.145 2952 F HN 0.042 nan 8.300 nan 0.000 0.505 2953 K N 5.628 125.798 120.400 -0.383 0.000 2.358 2953 K HA 0.398 4.718 4.320 -0.001 0.000 0.260 2953 K C -0.187 176.328 176.600 -0.143 0.000 0.956 2953 K CA -0.617 55.574 56.287 -0.160 0.000 0.834 2953 K CB 1.689 34.086 32.500 -0.172 0.000 1.102 2953 K HN 0.633 nan 8.250 nan 0.000 0.431 2954 V N 3.645 123.639 119.914 0.134 0.000 2.244 2954 V HA -0.071 4.048 4.120 -0.001 0.000 0.244 2954 V C 1.483 177.627 176.094 0.083 0.000 1.042 2954 V CA 1.955 64.376 62.300 0.201 0.000 1.006 2954 V CB -1.364 30.574 31.823 0.191 0.000 0.641 2954 V HN 1.214 nan 8.190 nan 0.000 0.446 2955 G N -0.312 108.517 108.800 0.050 0.000 2.547 2955 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.271 2955 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.271 2955 G C 0.518 175.448 174.900 0.049 0.000 1.209 2955 G CA 0.486 45.604 45.100 0.029 0.000 0.959 2955 G HN 0.325 nan 8.290 nan 0.000 0.563 2956 L N 0.294 121.541 121.223 0.040 0.000 2.013 2956 L HA 0.240 4.579 4.340 -0.001 0.000 0.204 2956 L C 0.767 177.679 176.870 0.070 0.000 1.081 2956 L CA 1.399 56.270 54.840 0.050 0.000 0.751 2956 L CB -0.404 41.676 42.059 0.034 0.000 0.901 2956 L HN 0.433 nan 8.230 nan 0.000 0.440 2957 D N -0.064 120.374 120.400 0.064 0.000 2.256 2957 D HA 0.638 5.277 4.640 -0.001 0.000 0.246 2957 D C -1.012 175.346 176.300 0.098 0.000 1.042 2957 D CA -0.151 53.897 54.000 0.080 0.000 0.841 2957 D CB 2.881 43.717 40.800 0.061 0.000 1.223 2957 D HN -0.206 nan 8.370 nan 0.000 0.470 2958 L N 1.847 123.145 121.223 0.125 0.000 2.592 2958 L HA 0.513 4.852 4.340 -0.001 0.000 0.258 2958 L C -2.354 174.597 176.870 0.134 0.000 0.926 2958 L CA -0.736 54.193 54.840 0.148 0.000 0.885 2958 L CB 2.027 44.206 42.059 0.200 0.000 1.380 2958 L HN 0.282 nan 8.230 nan 0.000 0.415 2959 L N 5.122 126.408 121.223 0.105 0.000 2.385 2959 L HA 0.896 5.235 4.340 -0.001 0.000 0.273 2959 L C -1.548 175.348 176.870 0.042 0.000 0.990 2959 L CA -0.389 54.488 54.840 0.061 0.000 0.821 2959 L CB 2.131 44.218 42.059 0.047 0.000 1.279 2959 L HN 0.386 nan 8.230 nan 0.000 0.412 2960 V N 4.203 124.117 119.914 -0.000 0.000 2.540 2960 V HA 0.625 4.744 4.120 -0.001 0.000 0.302 2960 V C -0.577 175.547 176.094 0.051 0.000 1.035 2960 V CA -0.584 61.730 62.300 0.024 0.000 0.873 2960 V CB 1.767 33.591 31.823 0.003 0.000 0.992 2960 V HN 0.829 nan 8.190 nan 0.000 0.428 2961 E N 4.395 124.672 120.200 0.130 0.000 2.293 2961 E HA 0.844 5.193 4.350 -0.001 0.000 0.270 2961 E C -1.359 175.424 176.600 0.305 0.000 0.879 2961 E CA -0.553 55.909 56.400 0.103 0.000 0.756 2961 E CB 3.000 32.723 29.700 0.039 0.000 1.208 2961 E HN 0.622 nan 8.360 nan 0.000 0.428 2962 F N -1.266 118.700 119.950 0.026 0.000 3.032 2962 F HA 0.470 4.996 4.527 -0.001 0.000 0.331 2962 F C -1.680 174.219 175.800 0.165 0.000 1.125 2962 F CA -1.046 57.008 58.000 0.091 0.000 0.873 2962 F CB 1.043 40.099 39.000 0.093 0.000 1.374 2962 F HN 0.269 nan 8.300 nan 0.000 0.452 2963 E N 0.839 121.274 120.200 0.392 0.000 2.312 2963 E HA 0.742 5.091 4.350 -0.001 0.000 0.267 2963 E C -1.668 175.445 176.600 0.854 0.000 0.894 2963 E CA -0.943 55.708 56.400 0.418 0.000 0.773 2963 E CB 3.291 33.144 29.700 0.255 0.000 1.241 2963 E HN 0.617 nan 8.360 nan 0.000 0.432 2964 F N -0.890 119.409 119.950 0.582 0.000 2.779 2964 F HA 0.689 5.215 4.527 -0.001 0.000 0.316 2964 F C -1.744 174.124 175.800 0.114 0.000 1.164 2964 F CA -1.183 57.074 58.000 0.429 0.000 0.924 2964 F CB 1.352 40.554 39.000 0.337 0.000 1.348 2964 F HN 0.414 nan 8.300 nan 0.000 0.467 2965 R N 1.043 121.454 120.500 -0.148 0.000 2.604 2965 R HA 0.763 5.103 4.340 -0.001 0.000 0.270 2965 R C -1.981 174.343 176.300 0.040 0.000 1.052 2965 R CA -0.631 55.254 56.100 -0.358 0.000 0.902 2965 R CB 1.860 31.631 30.300 -0.882 0.000 1.233 2965 R HN 1.055 nan 8.270 nan 0.000 0.455 2966 T N -0.518 114.073 114.554 0.062 0.000 2.769 2966 T HA 0.340 4.689 4.350 -0.001 0.000 0.306 2966 T C -0.588 174.122 174.700 0.016 0.000 1.400 2966 T CA -0.313 61.829 62.100 0.071 0.000 1.007 2966 T CB 2.194 71.224 68.868 0.270 0.000 1.392 2966 T HN 0.605 nan 8.240 nan 0.000 0.500 2967 T N 1.139 115.681 114.554 -0.019 0.000 3.043 2967 T HA 0.354 4.703 4.350 -0.001 0.000 0.272 2967 T C 0.344 175.044 174.700 -0.001 0.000 0.990 2967 T CA 0.002 62.094 62.100 -0.013 0.000 0.897 2967 T CB 0.095 68.946 68.868 -0.029 0.000 1.111 2967 T HN 0.361 nan 8.240 nan 0.000 0.529 2968 R N 1.746 122.247 120.500 0.001 0.000 2.604 2968 R HA 0.340 4.680 4.340 -0.001 0.000 0.287 2968 R C -1.774 174.562 176.300 0.060 0.000 0.970 2968 R CA -1.946 54.162 56.100 0.012 0.000 0.946 2968 R CB 1.163 31.448 30.300 -0.024 0.000 1.127 2968 R HN -0.017 nan 8.270 nan 0.000 0.473 2969 P HA -0.025 nan 4.420 nan 0.000 0.227 2969 P C -0.221 177.123 177.300 0.072 0.000 1.161 2969 P CA 0.891 64.029 63.100 0.063 0.000 0.788 2969 P CB 0.556 32.281 31.700 0.042 0.000 0.822 2970 T N -0.674 113.919 114.554 0.064 0.000 2.912 2970 T HA 0.666 5.016 4.350 -0.001 0.000 0.299 2970 T C -0.299 174.447 174.700 0.077 0.000 1.052 2970 T CA -0.421 61.717 62.100 0.065 0.000 0.996 2970 T CB 2.136 71.029 68.868 0.043 0.000 1.070 2970 T HN 0.183 nan 8.240 nan 0.000 0.465 2971 G N 0.705 109.556 108.800 0.084 0.000 2.384 2971 G HA2 0.424 4.384 3.960 -0.001 0.000 0.300 2971 G HA3 0.424 4.384 3.960 -0.001 0.000 0.300 2971 G C -1.443 173.490 174.900 0.055 0.000 1.582 2971 G CA -0.777 44.384 45.100 0.101 0.000 0.875 2971 G HN 0.716 nan 8.290 nan 0.000 0.628 2972 V N 2.040 121.973 119.914 0.032 0.000 2.637 2972 V HA 0.290 4.410 4.120 -0.001 0.000 0.296 2972 V C 1.234 177.212 176.094 -0.192 0.000 1.046 2972 V CA 0.032 62.316 62.300 -0.026 0.000 1.066 2972 V CB 1.195 33.044 31.823 0.043 0.000 0.968 2972 V HN 0.688 nan 8.190 nan 0.000 0.483 2973 L N 3.943 124.995 121.223 -0.286 0.000 2.356 2973 L HA 0.469 4.809 4.340 -0.001 0.000 0.193 2973 L C 0.263 176.871 176.870 -0.436 0.000 1.087 2973 L CA 0.645 55.155 54.840 -0.549 0.000 0.817 2973 L CB 0.393 42.105 42.059 -0.578 0.000 1.035 2973 L HN 0.456 nan 8.230 nan 0.000 0.482 2974 L N -0.599 120.461 121.223 -0.271 0.000 2.472 2974 L HA 0.746 5.085 4.340 -0.001 0.000 0.260 2974 L C -1.490 175.334 176.870 -0.076 0.000 0.963 2974 L CA -0.440 54.287 54.840 -0.188 0.000 0.829 2974 L CB 2.284 44.173 42.059 -0.284 0.000 1.348 2974 L HN -0.001 nan 8.230 nan 0.000 0.408 2975 G N 4.498 113.280 108.800 -0.029 0.000 2.760 2975 G HA2 0.558 4.518 3.960 -0.001 0.000 0.296 2975 G HA3 0.558 4.518 3.960 -0.001 0.000 0.296 2975 G C -2.275 172.620 174.900 -0.008 0.000 1.427 2975 G CA -0.365 44.720 45.100 -0.025 0.000 1.109 2975 G HN 0.708 nan 8.290 nan 0.000 0.553 2976 I N 1.455 122.005 120.570 -0.032 0.000 2.512 2976 I HA 0.773 4.942 4.170 -0.001 0.000 0.287 2976 I C -1.125 174.995 176.117 0.005 0.000 1.069 2976 I CA -0.535 60.750 61.300 -0.026 0.000 1.056 2976 I CB 1.892 39.855 38.000 -0.062 0.000 1.229 2976 I HN 0.569 nan 8.210 nan 0.000 0.429 2977 S N 4.570 120.274 115.700 0.005 0.000 2.556 2977 S HA 0.511 4.980 4.470 -0.001 0.000 0.271 2977 S C -0.855 173.781 174.600 0.060 0.000 1.135 2977 S CA -0.383 57.835 58.200 0.030 0.000 0.858 2977 S CB 2.052 65.204 63.200 -0.081 0.000 1.114 2977 S HN 0.769 nan 8.310 nan 0.000 0.468 2978 S N 1.498 117.285 115.700 0.146 0.000 2.632 2978 S HA 0.327 4.796 4.470 -0.001 0.000 0.267 2978 S C 0.577 175.287 174.600 0.184 0.000 1.276 2978 S CA -0.198 58.092 58.200 0.150 0.000 0.998 2978 S CB 0.764 64.059 63.200 0.158 0.000 0.953 2978 S HN 0.729 nan 8.310 nan 0.000 0.547 2979 Q N 1.358 121.242 119.800 0.139 0.000 2.392 2979 Q HA 0.204 4.544 4.340 -0.001 0.000 0.203 2979 Q C 1.179 177.322 176.000 0.238 0.000 0.917 2979 Q CA 0.675 56.548 55.803 0.117 0.000 0.939 2979 Q CB 0.147 28.918 28.738 0.054 0.000 1.063 2979 Q HN 0.654 nan 8.270 nan 0.000 0.516 2980 K N -0.511 120.038 120.400 0.249 0.000 2.214 2980 K HA 0.289 4.609 4.320 -0.001 0.000 0.210 2980 K C 0.624 177.282 176.600 0.096 0.000 1.036 2980 K CA 0.673 57.064 56.287 0.173 0.000 0.958 2980 K CB 0.602 33.147 32.500 0.075 0.000 0.973 2980 K HN 0.053 nan 8.250 nan 0.000 0.466 2981 M N 0.787 120.387 119.600 -0.001 0.000 2.520 2981 M HA 0.265 4.745 4.480 -0.001 0.000 0.280 2981 M C -1.980 174.238 176.300 -0.137 0.000 1.232 2981 M CA -0.952 54.147 55.300 -0.335 0.000 0.892 2981 M CB 2.573 35.029 32.600 -0.239 0.000 1.728 2981 M HN 0.031 nan 8.290 nan 0.000 0.475 2982 D N -0.093 120.170 120.400 -0.229 0.000 10.607 2982 D HA 0.298 4.937 4.640 -0.001 0.000 0.316 2982 D C -0.619 175.789 176.300 0.180 0.000 3.080 2982 D CA 1.706 55.702 54.000 -0.007 0.000 2.757 2982 D CB -0.494 40.315 40.800 0.016 0.000 1.188 2982 D HN 1.197 nan 8.370 nan 0.000 0.920 2983 G N -0.497 108.384 108.800 0.135 0.000 2.451 2983 G HA2 0.659 4.618 3.960 -0.001 0.000 0.292 2983 G HA3 0.659 4.618 3.960 -0.001 0.000 0.292 2983 G C -1.666 173.264 174.900 0.051 0.000 1.427 2983 G CA -0.478 44.702 45.100 0.132 0.000 0.792 2983 G HN 0.547 nan 8.290 nan 0.000 0.498 2984 M N 0.041 119.663 119.600 0.037 0.000 2.520 2984 M HA 0.767 5.247 4.480 -0.001 0.000 0.283 2984 M C -0.869 175.463 176.300 0.054 0.000 1.237 2984 M CA -0.158 55.160 55.300 0.029 0.000 0.885 2984 M CB 1.742 34.383 32.600 0.067 0.000 1.727 2984 M HN 1.820 nan 8.290 nan 0.000 0.468 2985 G N 2.990 111.863 108.800 0.122 0.000 2.547 2985 G HA2 0.663 4.622 3.960 -0.001 0.000 0.291 2985 G HA3 0.663 4.622 3.960 -0.001 0.000 0.291 2985 G C -2.286 172.758 174.900 0.240 0.000 1.471 2985 G CA -0.669 44.511 45.100 0.134 0.000 0.798 2985 G HN 0.717 nan 8.290 nan 0.000 0.504 2986 I N 0.632 121.280 120.570 0.130 0.000 2.582 2986 I HA 0.570 4.740 4.170 -0.001 0.000 0.292 2986 I C -0.466 175.659 176.117 0.013 0.000 1.066 2986 I CA -0.708 60.649 61.300 0.096 0.000 1.053 2986 I CB 2.494 40.511 38.000 0.028 0.000 1.241 2986 I HN 0.842 nan 8.210 nan 0.000 0.421 2987 E N 5.766 125.981 120.200 0.026 0.000 2.423 2987 E HA 0.527 4.876 4.350 -0.001 0.000 0.280 2987 E C -1.691 174.908 176.600 -0.002 0.000 1.030 2987 E CA -1.114 55.283 56.400 -0.004 0.000 0.812 2987 E CB 2.086 31.831 29.700 0.074 0.000 1.313 2987 E HN 0.235 nan 8.360 nan 0.000 0.456 2988 M N 2.168 121.765 119.600 -0.005 0.000 2.088 2988 M HA 0.411 4.891 4.480 -0.001 0.000 0.346 2988 M C -1.133 175.206 176.300 0.065 0.000 1.111 2988 M CA -0.625 54.698 55.300 0.039 0.000 1.017 2988 M CB 0.758 33.399 32.600 0.067 0.000 1.568 2988 M HN 0.547 nan 8.290 nan 0.000 0.445 2989 I N 3.012 123.625 120.570 0.072 0.000 2.439 2989 I HA 0.160 4.329 4.170 -0.001 0.000 0.283 2989 I C 0.115 176.267 176.117 0.058 0.000 1.023 2989 I CA -0.344 60.997 61.300 0.069 0.000 1.100 2989 I CB 1.344 39.395 38.000 0.085 0.000 1.238 2989 I HN 0.720 nan 8.210 nan 0.000 0.445 2990 D N 5.792 126.221 120.400 0.049 0.000 2.697 2990 D HA -0.243 4.397 4.640 -0.001 0.000 0.235 2990 D C 0.801 177.125 176.300 0.039 0.000 1.167 2990 D CA 1.554 55.578 54.000 0.039 0.000 0.656 2990 D CB -0.298 40.521 40.800 0.032 0.000 1.025 2990 D HN 0.859 nan 8.370 nan 0.000 0.419 2991 E N -2.622 117.609 120.200 0.052 0.000 3.975 2991 E HA -0.294 4.055 4.350 -0.001 0.000 0.342 2991 E C -0.073 176.562 176.600 0.058 0.000 0.677 2991 E CA 1.448 57.882 56.400 0.055 0.000 1.238 2991 E CB -0.834 28.888 29.700 0.038 0.000 1.665 2991 E HN 0.574 nan 8.360 nan 0.000 0.429 2992 K N 0.634 121.067 120.400 0.056 0.000 2.123 2992 K HA 0.662 4.981 4.320 -0.001 0.000 0.248 2992 K C -0.409 176.249 176.600 0.097 0.000 0.969 2992 K CA -0.635 55.687 56.287 0.058 0.000 0.882 2992 K CB 1.768 34.287 32.500 0.032 0.000 1.080 2992 K HN -0.013 nan 8.250 nan 0.000 0.441 2993 L N 3.074 124.382 121.223 0.143 0.000 2.287 2993 L HA 0.457 4.796 4.340 -0.001 0.000 0.287 2993 L C -1.220 175.709 176.870 0.098 0.000 1.022 2993 L CA -0.312 54.605 54.840 0.129 0.000 0.814 2993 L CB 0.685 42.854 42.059 0.183 0.000 1.217 2993 L HN 0.566 nan 8.230 nan 0.000 0.420 2994 M N 4.947 124.570 119.600 0.038 0.000 2.528 2994 M HA 0.419 4.898 4.480 -0.001 0.000 0.321 2994 M C -1.380 174.861 176.300 -0.099 0.000 1.153 2994 M CA -0.565 54.696 55.300 -0.066 0.000 0.951 2994 M CB 2.459 34.987 32.600 -0.121 0.000 1.705 2994 M HN 0.411 nan 8.290 nan 0.000 0.451 2995 F N 3.530 123.242 119.950 -0.396 0.000 2.499 2995 F HA 0.506 5.033 4.527 -0.001 0.000 0.333 2995 F C -1.111 174.421 175.800 -0.447 0.000 1.138 2995 F CA -0.739 57.076 58.000 -0.309 0.000 0.945 2995 F CB 0.687 39.599 39.000 -0.146 0.000 1.181 2995 F HN 0.507 nan 8.300 nan 0.000 0.435 2996 H N 4.606 123.559 119.070 -0.194 0.000 2.621 2996 H HA 0.829 5.384 4.556 -0.001 0.000 0.360 2996 H C -1.054 173.933 175.328 -0.567 0.000 1.163 2996 H CA -0.999 54.818 56.048 -0.385 0.000 1.194 2996 H CB 2.559 32.218 29.762 -0.172 0.000 1.649 2996 H HN 0.395 nan 8.280 nan 0.000 0.532 2997 V N 1.533 121.089 119.914 -0.597 0.000 2.969 2997 V HA 0.127 4.247 4.120 -0.001 0.000 0.304 2997 V C -0.961 174.825 176.094 -0.513 0.000 1.192 2997 V CA -0.753 61.170 62.300 -0.628 0.000 0.962 2997 V CB 2.796 34.068 31.823 -0.918 0.000 1.045 2997 V HN 0.761 nan 8.190 nan 0.000 0.428 2998 D N 2.487 122.788 120.400 -0.164 0.000 2.575 2998 D HA 0.354 4.994 4.640 -0.001 0.000 0.250 2998 D C -0.049 176.284 176.300 0.055 0.000 1.279 2998 D CA -0.340 53.665 54.000 0.008 0.000 0.925 2998 D CB 1.465 42.262 40.800 -0.005 0.000 1.261 2998 D HN 0.419 nan 8.370 nan 0.000 0.567 2999 N N 1.830 120.622 118.700 0.154 0.000 2.383 2999 N HA 0.176 4.915 4.740 -0.001 0.000 0.192 2999 N C 1.261 176.789 175.510 0.029 0.000 1.141 2999 N CA 0.771 53.882 53.050 0.101 0.000 0.851 2999 N CB 0.955 39.528 38.487 0.142 0.000 0.976 2999 N HN 0.754 nan 8.380 nan 0.000 0.465 3000 G N -0.460 108.334 108.800 -0.009 0.000 2.211 3000 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.201 3000 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.201 3000 G C 0.644 175.510 174.900 -0.055 0.000 0.997 3000 G CA 0.146 45.208 45.100 -0.063 0.000 0.652 3000 G HN 0.463 nan 8.290 nan 0.000 0.500 3001 A N -0.120 122.690 122.820 -0.017 0.000 2.431 3001 A HA 0.767 5.087 4.320 -0.001 0.000 0.239 3001 A C 1.332 178.914 177.584 -0.003 0.000 1.230 3001 A CA 1.354 53.378 52.037 -0.021 0.000 0.928 3001 A CB 0.312 19.296 19.000 -0.026 0.000 1.006 3001 A HN 2.378 nan 8.150 nan 0.000 0.520 3002 G N -0.641 108.172 108.800 0.022 0.000 2.348 3002 G HA2 0.213 4.173 3.960 -0.001 0.000 0.606 3002 G HA3 0.213 4.173 3.960 -0.001 0.000 0.606 3002 G C -0.807 174.181 174.900 0.146 0.000 1.466 3002 G CA -0.804 44.326 45.100 0.049 0.000 0.950 3002 G HN 0.437 nan 8.290 nan 0.000 0.657 3003 R N 0.348 120.915 120.500 0.112 0.000 2.340 3003 R HA 0.625 4.965 4.340 -0.001 0.000 0.300 3003 R C -0.183 176.248 176.300 0.219 0.000 1.069 3003 R CA -0.425 55.741 56.100 0.111 0.000 0.984 3003 R CB 0.105 30.420 30.300 0.025 0.000 1.003 3003 R HN 0.614 nan 8.270 nan 0.000 0.459 3004 F N 0.361 120.308 119.950 -0.005 0.000 2.522 3004 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 3004 F C -0.748 175.040 175.800 -0.020 0.000 1.077 3004 F CA -0.951 57.041 58.000 -0.013 0.000 0.944 3004 F CB 1.956 40.934 39.000 -0.037 0.000 1.175 3004 F HN 0.187 nan 8.300 nan 0.000 0.468 3005 T N 1.348 115.953 114.554 0.085 0.000 2.906 3005 T HA 0.775 5.124 4.350 -0.001 0.000 0.295 3005 T C -1.074 173.614 174.700 -0.021 0.000 1.061 3005 T CA -0.827 61.243 62.100 -0.050 0.000 1.000 3005 T CB 1.823 70.720 68.868 0.049 0.000 1.103 3005 T HN 0.950 nan 8.240 nan 0.000 0.486 3006 A N 2.368 125.148 122.820 -0.067 0.000 2.330 3006 A HA 0.844 5.164 4.320 -0.001 0.000 0.313 3006 A C -0.808 176.801 177.584 0.043 0.000 1.124 3006 A CA -0.684 51.378 52.037 0.042 0.000 0.774 3006 A CB 0.438 19.512 19.000 0.123 0.000 1.198 3006 A HN 0.810 nan 8.150 nan 0.000 0.465 3007 I N 1.850 122.462 120.570 0.070 0.000 2.474 3007 I HA 0.299 4.469 4.170 -0.001 0.000 0.294 3007 I C -1.195 175.007 176.117 0.141 0.000 1.005 3007 I CA -0.680 60.667 61.300 0.080 0.000 1.113 3007 I CB 1.963 39.992 38.000 0.048 0.000 1.289 3007 I HN 0.740 nan 8.210 nan 0.000 0.436 3008 Y N 5.301 125.617 120.300 0.027 0.000 2.356 3008 Y HA 0.400 4.950 4.550 -0.001 0.000 0.334 3008 Y C -0.913 175.006 175.900 0.033 0.000 0.958 3008 Y CA -0.856 57.263 58.100 0.031 0.000 1.196 3008 Y CB 0.974 39.454 38.460 0.033 0.000 1.137 3008 Y HN 0.459 nan 8.280 nan 0.000 0.485 3009 D N 5.359 125.465 120.400 -0.491 0.000 2.441 3009 D HA 0.480 5.119 4.640 -0.001 0.000 0.231 3009 D C -0.677 175.234 176.300 -0.647 0.000 1.073 3009 D CA -0.238 53.514 54.000 -0.414 0.000 0.850 3009 D CB 0.960 41.647 40.800 -0.189 0.000 1.062 3009 D HN 0.737 nan 8.370 nan 0.000 0.524 3010 A N 3.556 125.987 122.820 -0.648 0.000 2.462 3010 A HA 0.195 4.514 4.320 -0.001 0.000 0.243 3010 A C 1.456 178.915 177.584 -0.208 0.000 1.076 3010 A CA -0.111 51.664 52.037 -0.437 0.000 0.773 3010 A CB 0.194 19.142 19.000 -0.087 0.000 1.010 3010 A HN 0.726 nan 8.150 nan 0.000 0.493 3011 E N 2.446 122.552 120.200 -0.157 0.000 2.110 3011 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 3011 E C 0.013 176.552 176.600 -0.102 0.000 0.988 3011 E CA 0.803 57.138 56.400 -0.108 0.000 0.804 3011 E CB -0.340 29.313 29.700 -0.079 0.000 0.745 3011 E HN 0.676 nan 8.360 nan 0.000 0.458 3012 I N 3.263 123.743 120.570 -0.148 0.000 2.352 3012 I HA 0.155 4.324 4.170 -0.001 0.000 0.290 3012 I C -2.200 173.903 176.117 -0.023 0.000 1.036 3012 I CA -2.449 58.781 61.300 -0.118 0.000 1.336 3012 I CB 0.809 38.656 38.000 -0.254 0.000 1.407 3012 I HN -0.164 nan 8.210 nan 0.000 0.497 3013 P HA 0.010 nan 4.420 nan 0.000 0.261 3013 P C 0.747 178.080 177.300 0.055 0.000 1.183 3013 P CA 0.571 63.681 63.100 0.017 0.000 0.761 3013 P CB 0.475 32.180 31.700 0.009 0.000 0.785 3014 G N 2.443 111.276 108.800 0.056 0.000 2.168 3014 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.257 3014 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.257 3014 G C 1.073 176.039 174.900 0.109 0.000 0.997 3014 G CA 0.709 45.849 45.100 0.068 0.000 0.708 3014 G HN 0.612 nan 8.290 nan 0.000 0.520 3015 H N -0.011 119.065 119.070 0.010 0.000 2.319 3015 H HA -0.037 4.518 4.556 -0.001 0.000 0.297 3015 H C 2.728 178.025 175.328 -0.052 0.000 1.097 3015 H CA 2.397 58.463 56.048 0.030 0.000 1.285 3015 H CB 0.013 29.802 29.762 0.044 0.000 1.368 3015 H HN 0.385 nan 8.280 nan 0.000 0.495 3016 M N -0.184 119.334 119.600 -0.136 0.000 2.213 3016 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 3016 M C 1.694 177.914 176.300 -0.133 0.000 1.062 3016 M CA 0.921 56.015 55.300 -0.343 0.000 1.105 3016 M CB -1.165 31.428 32.600 -0.012 0.000 1.385 3016 M HN 0.546 nan 8.290 nan 0.000 0.417 3017 C N 0.441 119.742 119.300 0.002 0.000 2.422 3017 C HA 0.371 4.830 4.460 -0.001 0.000 0.301 3017 C C 1.280 176.288 174.990 0.029 0.000 1.444 3017 C CA -0.986 58.062 59.018 0.049 0.000 1.771 3017 C CB -2.105 25.677 27.740 0.070 0.000 2.834 3017 C HN 0.534 nan 8.230 nan 0.000 0.545 3018 N N 0.739 119.455 118.700 0.028 0.000 2.336 3018 N HA 0.192 4.932 4.740 -0.001 0.000 0.189 3018 N C 1.298 176.799 175.510 -0.016 0.000 1.113 3018 N CA 0.647 53.711 53.050 0.023 0.000 0.858 3018 N CB -0.188 38.326 38.487 0.046 0.000 0.970 3018 N HN 0.882 nan 8.380 nan 0.000 0.471 3019 G N -0.496 108.276 108.800 -0.046 0.000 2.176 3019 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.253 3019 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.253 3019 G C -0.329 174.454 174.900 -0.196 0.000 0.979 3019 G CA 0.218 45.253 45.100 -0.107 0.000 0.641 3019 G HN 0.512 nan 8.290 nan 0.000 0.530 3020 Q N -1.475 118.193 119.800 -0.220 0.000 2.297 3020 Q HA 0.559 4.899 4.340 -0.001 0.000 0.269 3020 Q C -0.382 175.297 176.000 -0.535 0.000 1.051 3020 Q CA -1.107 54.503 55.803 -0.323 0.000 0.869 3020 Q CB 1.281 29.866 28.738 -0.254 0.000 1.346 3020 Q HN 0.322 nan 8.270 nan 0.000 0.457 3021 W N 1.461 122.529 121.300 -0.387 0.000 2.190 3021 W HA 0.128 4.787 4.660 -0.001 0.000 0.330 3021 W C 0.245 176.334 176.519 -0.716 0.000 1.299 3021 W CA 0.301 57.407 57.345 -0.397 0.000 1.215 3021 W CB 0.573 29.914 29.460 -0.197 0.000 1.147 3021 W HN 0.340 nan 8.180 nan 0.000 0.563 3022 H N 1.983 120.987 119.070 -0.110 0.000 2.679 3022 H HA 0.253 4.809 4.556 -0.001 0.000 0.360 3022 H C -0.751 174.522 175.328 -0.091 0.000 1.105 3022 H CA -1.166 54.757 56.048 -0.209 0.000 1.196 3022 H CB 2.133 31.607 29.762 -0.481 0.000 1.636 3022 H HN 0.255 nan 8.280 nan 0.000 0.531 3023 K N 2.374 122.791 120.400 0.028 0.000 2.172 3023 K HA 0.481 4.800 4.320 -0.001 0.000 0.276 3023 K C -1.075 175.448 176.600 -0.129 0.000 1.013 3023 K CA -0.566 55.696 56.287 -0.041 0.000 0.913 3023 K CB 0.904 33.374 32.500 -0.050 0.000 1.055 3023 K HN 0.269 nan 8.250 nan 0.000 0.461 3024 V N 2.639 122.380 119.914 -0.289 0.000 2.686 3024 V HA 0.355 4.475 4.120 -0.001 0.000 0.306 3024 V C -0.604 175.240 176.094 -0.417 0.000 1.065 3024 V CA -0.871 61.167 62.300 -0.435 0.000 0.894 3024 V CB 1.869 33.221 31.823 -0.786 0.000 1.004 3024 V HN 0.972 nan 8.190 nan 0.000 0.424 3025 T N 1.315 115.692 114.554 -0.295 0.000 2.881 3025 T HA 0.845 5.194 4.350 -0.001 0.000 0.291 3025 T C -0.676 173.871 174.700 -0.256 0.000 0.990 3025 T CA -0.312 61.659 62.100 -0.215 0.000 0.976 3025 T CB 1.660 70.451 68.868 -0.129 0.000 0.970 3025 T HN 1.228 nan 8.240 nan 0.000 0.438 3026 A N 3.666 126.294 122.820 -0.320 0.000 2.319 3026 A HA 0.779 5.099 4.320 -0.001 0.000 0.310 3026 A C -0.300 177.095 177.584 -0.316 0.000 1.152 3026 A CA -0.899 50.775 52.037 -0.606 0.000 0.783 3026 A CB 1.218 19.449 19.000 -1.282 0.000 1.184 3026 A HN 0.905 nan 8.150 nan 0.000 0.474 3027 K N 2.182 122.564 120.400 -0.029 0.000 2.345 3027 K HA 0.419 4.738 4.320 -0.001 0.000 0.255 3027 K C -0.938 175.862 176.600 0.334 0.000 0.934 3027 K CA -0.520 55.856 56.287 0.148 0.000 0.801 3027 K CB 1.355 33.908 32.500 0.088 0.000 1.137 3027 K HN 0.678 nan 8.250 nan 0.000 0.424 3028 K N 5.451 126.026 120.400 0.292 0.000 2.339 3028 K HA 0.315 4.635 4.320 -0.001 0.000 0.264 3028 K C -1.116 175.580 176.600 0.160 0.000 0.986 3028 K CA -0.630 55.797 56.287 0.233 0.000 0.866 3028 K CB 0.659 33.282 32.500 0.206 0.000 1.103 3028 K HN 0.457 nan 8.250 nan 0.000 0.441 3029 I N 6.191 126.847 120.570 0.142 0.000 2.557 3029 I HA 0.182 4.352 4.170 -0.001 0.000 0.277 3029 I C 0.257 176.433 176.117 0.099 0.000 1.106 3029 I CA -0.363 61.000 61.300 0.105 0.000 1.180 3029 I CB 0.921 38.973 38.000 0.086 0.000 1.392 3029 I HN 0.869 nan 8.210 nan 0.000 0.506 3030 K N 2.715 123.175 120.400 0.100 0.000 6.935 3030 K HA -0.381 3.939 4.320 -0.001 0.000 0.336 3030 K C 1.052 177.727 176.600 0.125 0.000 0.625 3030 K CA 2.474 58.815 56.287 0.090 0.000 1.145 3030 K CB -0.964 31.565 32.500 0.050 0.000 0.792 3030 K HN 0.799 nan 8.250 nan 0.000 0.936 3031 N N 1.688 120.425 118.700 0.061 0.000 2.280 3031 N HA 0.055 4.794 4.740 -0.001 0.000 0.192 3031 N C 0.103 175.616 175.510 0.006 0.000 1.109 3031 N CA -0.208 52.822 53.050 -0.034 0.000 0.855 3031 N CB 0.373 38.786 38.487 -0.123 0.000 0.974 3031 N HN 0.152 nan 8.380 nan 0.000 0.482 3032 R N 0.470 121.045 120.500 0.126 0.000 2.803 3032 R HA 0.562 4.901 4.340 -0.001 0.000 0.276 3032 R C -1.067 175.358 176.300 0.208 0.000 0.978 3032 R CA -0.771 55.420 56.100 0.152 0.000 0.939 3032 R CB 2.078 32.429 30.300 0.085 0.000 1.179 3032 R HN 0.036 nan 8.270 nan 0.000 0.472 3033 L N 1.099 122.440 121.223 0.196 0.000 2.370 3033 L HA 0.539 4.878 4.340 -0.001 0.000 0.266 3033 L C -0.600 176.392 176.870 0.202 0.000 1.002 3033 L CA -0.743 54.213 54.840 0.193 0.000 0.818 3033 L CB 2.331 44.419 42.059 0.048 0.000 1.325 3033 L HN 0.546 nan 8.230 nan 0.000 0.418 3034 E N 2.783 123.132 120.200 0.248 0.000 2.283 3034 E HA 0.400 4.749 4.350 -0.001 0.000 0.258 3034 E C -1.604 175.078 176.600 0.136 0.000 0.893 3034 E CA -0.628 55.867 56.400 0.158 0.000 0.798 3034 E CB 2.950 32.712 29.700 0.102 0.000 1.242 3034 E HN 0.213 nan 8.360 nan 0.000 0.414 3035 L N 3.772 125.062 121.223 0.111 0.000 2.313 3035 L HA 0.502 4.841 4.340 -0.001 0.000 0.283 3035 L C -1.435 175.404 176.870 -0.052 0.000 1.013 3035 L CA -0.740 54.108 54.840 0.012 0.000 0.816 3035 L CB 1.629 43.736 42.059 0.081 0.000 1.236 3035 L HN 0.294 nan 8.230 nan 0.000 0.419 3036 V N 5.849 125.686 119.914 -0.129 0.000 2.443 3036 V HA 0.568 4.688 4.120 -0.001 0.000 0.293 3036 V C -0.689 175.252 176.094 -0.255 0.000 1.021 3036 V CA -0.649 61.557 62.300 -0.157 0.000 0.848 3036 V CB 1.819 33.581 31.823 -0.103 0.000 0.998 3036 V HN 0.502 nan 8.190 nan 0.000 0.424 3037 V N 3.517 123.189 119.914 -0.403 0.000 2.444 3037 V HA 0.480 4.600 4.120 -0.001 0.000 0.294 3037 V C 0.103 176.003 176.094 -0.322 0.000 1.022 3037 V CA -0.611 61.403 62.300 -0.476 0.000 0.850 3037 V CB 1.495 32.745 31.823 -0.955 0.000 0.992 3037 V HN 0.948 nan 8.190 nan 0.000 0.426 3038 D N 4.090 124.414 120.400 -0.127 0.000 2.811 3038 D HA -0.211 4.428 4.640 -0.001 0.000 0.231 3038 D C 1.335 177.627 176.300 -0.013 0.000 1.157 3038 D CA 1.875 55.870 54.000 -0.009 0.000 0.716 3038 D CB -1.057 39.816 40.800 0.122 0.000 1.077 3038 D HN 1.480 nan 8.370 nan 0.000 0.428 3039 G N -0.894 107.874 108.800 -0.054 0.000 2.175 3039 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 3039 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 3039 G C 0.051 174.939 174.900 -0.020 0.000 0.982 3039 G CA 0.105 45.188 45.100 -0.029 0.000 0.641 3039 G HN 0.403 nan 8.290 nan 0.000 0.527 3040 N N 0.932 119.605 118.700 -0.045 0.000 2.425 3040 N HA 0.404 5.143 4.740 -0.001 0.000 0.268 3040 N C -0.179 175.317 175.510 -0.022 0.000 0.991 3040 N CA -0.150 52.909 53.050 0.015 0.000 0.931 3040 N CB 1.593 40.172 38.487 0.153 0.000 1.130 3040 N HN 0.627 nan 8.380 nan 0.000 0.493 3041 Q N 1.473 121.288 119.800 0.025 0.000 2.230 3041 Q HA 0.565 4.904 4.340 -0.001 0.000 0.253 3041 Q C -1.363 174.683 176.000 0.076 0.000 0.919 3041 Q CA -0.598 55.222 55.803 0.028 0.000 0.908 3041 Q CB 1.155 29.907 28.738 0.024 0.000 1.245 3041 Q HN 0.280 nan 8.270 nan 0.000 0.437 3042 V N 3.630 123.594 119.914 0.084 0.000 2.733 3042 V HA 0.329 4.448 4.120 -0.001 0.000 0.306 3042 V C -1.136 175.019 176.094 0.102 0.000 1.084 3042 V CA -0.874 61.492 62.300 0.109 0.000 0.905 3042 V CB 2.169 34.086 31.823 0.157 0.000 1.010 3042 V HN 0.860 nan 8.190 nan 0.000 0.424 3043 D N 2.447 122.902 120.400 0.091 0.000 2.384 3043 D HA 0.918 5.558 4.640 -0.001 0.000 0.250 3043 D C -0.132 176.227 176.300 0.097 0.000 1.029 3043 D CA -0.112 53.945 54.000 0.095 0.000 0.990 3043 D CB 2.245 43.090 40.800 0.074 0.000 1.175 3043 D HN 0.878 nan 8.370 nan 0.000 0.532 3044 A N 0.255 123.141 122.820 0.110 0.000 2.612 3044 A HA 0.636 4.955 4.320 -0.001 0.000 0.293 3044 A C -1.477 176.189 177.584 0.137 0.000 1.075 3044 A CA -0.631 51.479 52.037 0.123 0.000 0.680 3044 A CB 1.986 21.068 19.000 0.137 0.000 1.279 3044 A HN 0.411 nan 8.150 nan 0.000 0.411 3045 Q N 0.179 120.040 119.800 0.102 0.000 2.418 3045 Q HA 0.625 4.965 4.340 -0.001 0.000 0.282 3045 Q C -0.989 174.887 176.000 -0.208 0.000 1.044 3045 Q CA -0.453 55.335 55.803 -0.025 0.000 0.813 3045 Q CB 2.211 30.922 28.738 -0.044 0.000 1.428 3045 Q HN 0.972 nan 8.270 nan 0.000 0.402 3046 S N 1.654 116.987 115.700 -0.611 0.000 2.586 3046 S HA 0.368 4.838 4.470 -0.001 0.000 0.274 3046 S C -1.920 172.466 174.600 -0.357 0.000 1.281 3046 S CA -1.357 56.356 58.200 -0.811 0.000 1.035 3046 S CB 0.837 63.200 63.200 -1.396 0.000 0.962 3046 S HN 0.553 nan 8.310 nan 0.000 0.512 3047 P HA 0.012 nan 4.420 nan 0.000 0.219 3047 P C -0.289 176.934 177.300 -0.127 0.000 1.150 3047 P CA 0.834 63.858 63.100 -0.127 0.000 0.814 3047 P CB 0.009 31.664 31.700 -0.075 0.000 0.787 3048 N N -0.742 117.863 118.700 -0.158 0.000 2.707 3048 N HA 0.169 4.908 4.740 -0.001 0.000 0.235 3048 N C 0.046 175.457 175.510 -0.164 0.000 1.028 3048 N CA -0.140 52.835 53.050 -0.125 0.000 0.906 3048 N CB 0.233 38.666 38.487 -0.091 0.000 1.131 3048 N HN -0.248 nan 8.380 nan 0.000 0.509 3049 S N 1.619 117.232 115.700 -0.145 0.000 2.701 3049 S HA 0.036 4.505 4.470 -0.001 0.000 0.220 3049 S C 1.539 176.086 174.600 -0.088 0.000 0.954 3049 S CA -0.058 58.057 58.200 -0.142 0.000 0.936 3049 S CB 0.243 63.371 63.200 -0.120 0.000 0.777 3049 S HN 0.713 nan 8.310 nan 0.000 0.518 3050 A N 0.992 123.768 122.820 -0.073 0.000 2.072 3050 A HA 0.232 4.552 4.320 -0.001 0.000 0.216 3050 A C 1.078 178.639 177.584 -0.039 0.000 1.156 3050 A CA 0.187 52.195 52.037 -0.047 0.000 0.701 3050 A CB 0.101 19.077 19.000 -0.040 0.000 0.816 3050 A HN 0.334 nan 8.150 nan 0.000 0.458 3051 S N 0.475 116.147 115.700 -0.046 0.000 2.430 3051 S HA 0.373 4.843 4.470 -0.001 0.000 0.289 3051 S C 1.004 175.599 174.600 -0.009 0.000 1.143 3051 S CA 0.181 58.367 58.200 -0.023 0.000 1.067 3051 S CB 1.076 64.266 63.200 -0.018 0.000 0.964 3051 S HN 0.588 nan 8.310 nan 0.000 0.485 3052 T N -1.078 113.482 114.554 0.010 0.000 2.975 3052 T HA 0.259 4.609 4.350 -0.001 0.000 0.261 3052 T C 0.555 175.288 174.700 0.055 0.000 0.984 3052 T CA -0.260 61.859 62.100 0.032 0.000 0.911 3052 T CB 0.350 69.228 68.868 0.016 0.000 1.127 3052 T HN 0.373 nan 8.240 nan 0.000 0.514 3053 S N 1.035 116.761 115.700 0.044 0.000 2.473 3053 S HA 0.727 5.196 4.470 -0.001 0.000 0.307 3053 S C -0.473 174.155 174.600 0.047 0.000 1.094 3053 S CA -0.645 57.582 58.200 0.044 0.000 1.070 3053 S CB 1.063 64.278 63.200 0.025 0.000 1.019 3053 S HN 0.603 nan 8.310 nan 0.000 0.480 3054 A N 4.063 126.917 122.820 0.057 0.000 2.621 3054 A HA 0.334 4.654 4.320 -0.001 0.000 0.329 3054 A C -0.236 177.378 177.584 0.051 0.000 1.458 3054 A CA -0.547 51.524 52.037 0.056 0.000 1.052 3054 A CB -0.142 18.898 19.000 0.065 0.000 1.142 3054 A HN 0.797 nan 8.150 nan 0.000 0.523 3055 D N 3.519 123.940 120.400 0.035 0.000 2.498 3055 D HA 0.106 4.745 4.640 -0.001 0.000 0.229 3055 D C 0.768 177.093 176.300 0.041 0.000 1.188 3055 D CA 0.654 54.670 54.000 0.028 0.000 1.028 3055 D CB 0.390 41.199 40.800 0.014 0.000 1.087 3055 D HN 0.639 nan 8.370 nan 0.000 0.510 3056 T N -1.136 113.451 114.554 0.054 0.000 2.937 3056 T HA 0.465 4.815 4.350 -0.001 0.000 0.283 3056 T C 0.394 175.123 174.700 0.049 0.000 1.012 3056 T CA -0.905 61.237 62.100 0.071 0.000 0.997 3056 T CB 2.159 71.092 68.868 0.109 0.000 1.136 3056 T HN 0.096 nan 8.240 nan 0.000 0.551 3057 N N 0.150 118.884 118.700 0.056 0.000 2.776 3057 N HA 0.180 4.919 4.740 -0.001 0.000 0.215 3057 N C -2.101 173.436 175.510 0.045 0.000 1.347 3057 N CA -0.241 52.830 53.050 0.035 0.000 1.323 3057 N CB 0.142 38.638 38.487 0.016 0.000 1.547 3057 N HN 0.741 nan 8.380 nan 0.000 0.582 3058 D N -0.513 119.924 120.400 0.062 0.000 2.585 3058 D HA 0.591 5.231 4.640 -0.001 0.000 0.254 3058 D C -2.629 173.656 176.300 -0.024 0.000 1.067 3058 D CA -1.341 52.677 54.000 0.029 0.000 1.090 3058 D CB 1.439 42.263 40.800 0.040 0.000 1.408 3058 D HN 0.040 nan 8.370 nan 0.000 0.554 3059 P HA 0.212 nan 4.420 nan 0.000 0.276 3059 P C -0.945 176.046 177.300 -0.514 0.000 1.244 3059 P CA -0.442 62.429 63.100 -0.382 0.000 0.801 3059 P CB 0.667 31.968 31.700 -0.665 0.000 1.006 3060 V N 3.152 122.778 119.914 -0.480 0.000 2.311 3060 V HA 0.298 4.417 4.120 -0.001 0.000 0.275 3060 V C -0.211 175.668 176.094 -0.357 0.000 1.022 3060 V CA -0.155 61.913 62.300 -0.386 0.000 0.830 3060 V CB -0.653 30.945 31.823 -0.375 0.000 1.012 3060 V HN 0.386 nan 8.190 nan 0.000 0.452 3061 F N 3.604 123.546 119.950 -0.014 0.000 2.385 3061 F HA 0.636 5.163 4.527 -0.001 0.000 0.336 3061 F C 0.235 176.068 175.800 0.055 0.000 1.100 3061 F CA -0.686 57.356 58.000 0.069 0.000 1.116 3061 F CB 1.728 40.744 39.000 0.026 0.000 1.166 3061 F HN 0.157 nan 8.300 nan 0.000 0.511 3062 V N 1.690 121.826 119.914 0.370 0.000 2.531 3062 V HA 0.591 4.711 4.120 -0.001 0.000 0.301 3062 V C 0.426 176.608 176.094 0.146 0.000 1.034 3062 V CA -0.307 62.104 62.300 0.185 0.000 0.865 3062 V CB 1.026 33.044 31.823 0.325 0.000 0.995 3062 V HN 1.011 nan 8.190 nan 0.000 0.424 3063 G N 3.189 111.892 108.800 -0.162 0.000 2.205 3063 G HA2 0.114 4.073 3.960 -0.001 0.000 0.261 3063 G HA3 0.114 4.073 3.960 -0.001 0.000 0.261 3063 G C 0.655 175.599 174.900 0.073 0.000 0.980 3063 G CA 0.129 45.119 45.100 -0.183 0.000 0.632 3063 G HN 2.104 nan 8.290 nan 0.000 0.533 3064 G N -1.402 107.472 108.800 0.123 0.000 2.327 3064 G HA2 0.720 4.680 3.960 -0.001 0.000 0.291 3064 G HA3 0.720 4.680 3.960 -0.001 0.000 0.291 3064 G C -0.774 174.017 174.900 -0.183 0.000 1.290 3064 G CA -0.028 45.083 45.100 0.018 0.000 0.857 3064 G HN 1.783 nan 8.290 nan 0.000 0.520 3065 F N -2.511 116.983 119.950 -0.759 0.000 2.741 3065 F HA 0.844 5.370 4.527 -0.001 0.000 0.313 3065 F C -3.040 171.971 175.800 -1.315 0.000 1.153 3065 F CA -2.505 54.633 58.000 -1.437 0.000 0.931 3065 F CB 0.720 39.095 39.000 -1.041 0.000 1.335 3065 F HN 0.459 nan 8.300 nan 0.000 0.460 3066 P HA 0.244 nan 4.420 nan 0.000 0.268 3066 P C -0.004 177.096 177.300 -0.333 0.000 1.204 3066 P CA 0.188 62.973 63.100 -0.525 0.000 0.768 3066 P CB 0.702 32.232 31.700 -0.284 0.000 0.842 3067 G N 1.917 110.556 108.800 -0.268 0.000 2.353 3067 G HA2 0.329 4.288 3.960 -0.001 0.000 0.239 3067 G HA3 0.329 4.288 3.960 -0.001 0.000 0.239 3067 G C 1.045 175.897 174.900 -0.080 0.000 1.295 3067 G CA 0.286 45.262 45.100 -0.207 0.000 0.884 3067 G HN 0.864 nan 8.290 nan 0.000 0.537 3068 G N 0.920 109.701 108.800 -0.031 0.000 2.195 3068 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.246 3068 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.246 3068 G C 0.499 175.410 174.900 0.018 0.000 0.984 3068 G CA 0.285 45.384 45.100 -0.001 0.000 0.633 3068 G HN 0.728 nan 8.290 nan 0.000 0.525 3069 L N 0.830 122.094 121.223 0.068 0.000 2.418 3069 L HA 0.379 4.719 4.340 -0.001 0.000 0.265 3069 L C 0.311 177.090 176.870 -0.152 0.000 1.143 3069 L CA -0.936 53.891 54.840 -0.021 0.000 0.809 3069 L CB 0.568 42.603 42.059 -0.039 0.000 1.124 3069 L HN 0.060 nan 8.230 nan 0.000 0.456 3070 N N 2.079 120.604 118.700 -0.291 0.000 2.529 3070 N HA 0.197 4.937 4.740 -0.001 0.000 0.278 3070 N C -0.649 174.425 175.510 -0.727 0.000 1.146 3070 N CA -0.206 52.511 53.050 -0.556 0.000 0.980 3070 N CB 1.339 39.405 38.487 -0.701 0.000 1.124 3070 N HN 0.410 nan 8.380 nan 0.000 0.458 3071 Q N 2.344 121.648 119.800 -0.826 0.000 3.412 3071 Q HA 0.178 4.518 4.340 -0.001 0.000 0.219 3071 Q C -0.051 175.658 176.000 -0.485 0.000 0.913 3071 Q CA -0.211 55.181 55.803 -0.684 0.000 0.722 3071 Q CB 0.101 28.308 28.738 -0.885 0.000 1.385 3071 Q HN 0.584 nan 8.270 nan 0.000 0.461 3072 F N -0.534 119.324 119.950 -0.153 0.000 2.664 3072 F HA -0.025 4.501 4.527 -0.001 0.000 0.297 3072 F C 1.827 177.547 175.800 -0.133 0.000 1.164 3072 F CA 0.816 58.744 58.000 -0.120 0.000 1.472 3072 F CB 0.431 39.384 39.000 -0.079 0.000 1.108 3072 F HN 0.457 nan 8.300 nan 0.000 0.596 3073 G N -0.282 108.503 108.800 -0.025 0.000 3.453 3073 G HA2 0.441 4.401 3.960 -0.001 0.000 0.263 3073 G HA3 0.441 4.401 3.960 -0.001 0.000 0.263 3073 G C 0.024 174.883 174.900 -0.069 0.000 1.060 3073 G CA -0.065 45.018 45.100 -0.030 0.000 0.793 3073 G HN 0.135 nan 8.290 nan 0.000 0.532 3074 L N -0.404 120.723 121.223 -0.161 0.000 2.327 3074 L HA 0.553 4.893 4.340 -0.001 0.000 0.258 3074 L C 0.889 177.643 176.870 -0.192 0.000 1.024 3074 L CA -0.729 54.027 54.840 -0.140 0.000 0.825 3074 L CB 2.572 44.577 42.059 -0.089 0.000 1.386 3074 L HN 0.039 nan 8.230 nan 0.000 0.417 3075 T N -4.413 110.062 114.554 -0.132 0.000 3.144 3075 T HA 0.179 4.529 4.350 -0.001 0.000 0.290 3075 T C 0.106 174.799 174.700 -0.012 0.000 0.966 3075 T CA -0.184 61.859 62.100 -0.094 0.000 0.907 3075 T CB 0.376 69.169 68.868 -0.124 0.000 1.152 3075 T HN 0.508 nan 8.240 nan 0.000 0.532 3076 T N 1.611 116.182 114.554 0.027 0.000 2.883 3076 T HA 0.511 4.860 4.350 -0.001 0.000 0.301 3076 T C -0.296 174.458 174.700 0.090 0.000 1.158 3076 T CA -0.501 61.625 62.100 0.044 0.000 1.007 3076 T CB 1.691 70.582 68.868 0.040 0.000 1.186 3076 T HN 0.412 nan 8.240 nan 0.000 0.499 3077 N N 2.360 121.074 118.700 0.024 0.000 2.159 3077 N HA 0.244 4.984 4.740 -0.001 0.000 0.217 3077 N C 0.024 175.451 175.510 -0.139 0.000 1.223 3077 N CA -0.383 52.617 53.050 -0.083 0.000 0.896 3077 N CB 0.358 38.722 38.487 -0.205 0.000 1.064 3077 N HN 0.431 nan 8.380 nan 0.000 0.518 3078 I N 2.331 122.869 120.570 -0.054 0.000 2.668 3078 I HA 0.004 4.173 4.170 -0.001 0.000 0.285 3078 I C 0.449 176.554 176.117 -0.021 0.000 1.168 3078 I CA -0.078 61.198 61.300 -0.041 0.000 1.424 3078 I CB 0.471 38.466 38.000 -0.010 0.000 1.377 3078 I HN 0.090 nan 8.210 nan 0.000 0.560 3079 R N 5.319 125.804 120.500 -0.025 0.000 2.390 3079 R HA 0.221 4.560 4.340 -0.001 0.000 0.291 3079 R C -0.368 175.965 176.300 0.055 0.000 1.070 3079 R CA -0.585 55.528 56.100 0.021 0.000 1.014 3079 R CB 0.627 30.942 30.300 0.025 0.000 1.007 3079 R HN 0.377 nan 8.270 nan 0.000 0.466 3080 F N 2.780 122.670 119.950 -0.100 0.000 2.518 3080 F HA 0.093 4.619 4.527 -0.001 0.000 0.359 3080 F C 0.357 176.093 175.800 -0.106 0.000 1.118 3080 F CA 0.136 58.050 58.000 -0.143 0.000 1.287 3080 F CB 0.498 39.321 39.000 -0.295 0.000 1.132 3080 F HN 0.333 nan 8.300 nan 0.000 0.587 3081 R N 4.604 124.580 120.500 -0.873 0.000 2.473 3081 R HA 0.622 4.962 4.340 -0.001 0.000 0.303 3081 R C -0.621 175.050 176.300 -1.049 0.000 1.002 3081 R CA -0.055 55.618 56.100 -0.711 0.000 0.884 3081 R CB 0.787 30.880 30.300 -0.346 0.000 1.173 3081 R HN 0.994 nan 8.270 nan 0.000 0.464 3082 G N 1.550 109.823 108.800 -0.879 0.000 2.399 3082 G HA2 0.182 4.141 3.960 -0.001 0.000 0.256 3082 G HA3 0.182 4.141 3.960 -0.001 0.000 0.256 3082 G C -1.862 173.135 174.900 0.163 0.000 1.236 3082 G CA -0.274 44.584 45.100 -0.403 0.000 0.914 3082 G HN 0.637 nan 8.290 nan 0.000 0.482 3083 c N 0.199 119.002 118.600 0.338 0.000 2.498 3083 c HA 0.884 5.453 4.570 -0.001 0.000 0.316 3083 c C -0.404 174.016 174.090 0.549 0.000 1.209 3083 c CA -0.537 56.062 56.329 0.451 0.000 1.518 3083 c CB -0.205 42.463 42.510 0.262 0.000 2.147 3083 c HN 0.605 nan 8.230 nan 0.000 0.483 3084 I N 5.719 126.672 120.570 0.639 0.000 2.608 3084 I HA 0.661 4.830 4.170 -0.001 0.000 0.295 3084 I C -0.362 176.109 176.117 0.590 0.000 1.049 3084 I CA -0.553 61.114 61.300 0.612 0.000 1.063 3084 I CB 1.813 40.020 38.000 0.345 0.000 1.248 3084 I HN 0.725 nan 8.210 nan 0.000 0.424 3085 R N 3.350 124.190 120.500 0.566 0.000 2.698 3085 R HA 0.420 4.759 4.340 -0.001 0.000 0.275 3085 R C -0.861 175.600 176.300 0.268 0.000 1.001 3085 R CA -0.306 55.986 56.100 0.321 0.000 0.896 3085 R CB 2.007 32.325 30.300 0.031 0.000 1.218 3085 R HN 0.681 nan 8.270 nan 0.000 0.462 3086 S N 0.986 116.804 115.700 0.196 0.000 3.628 3086 S HA -0.199 4.271 4.470 -0.001 0.000 0.373 3086 S C -0.068 174.650 174.600 0.195 0.000 0.968 3086 S CA 0.739 59.029 58.200 0.151 0.000 1.215 3086 S CB -1.468 61.775 63.200 0.072 0.000 0.912 3086 S HN 0.526 nan 8.310 nan 0.000 0.495 3087 L N 1.727 123.087 121.223 0.228 0.000 2.349 3087 L HA 0.645 4.984 4.340 -0.001 0.000 0.275 3087 L C 0.140 177.054 176.870 0.073 0.000 1.115 3087 L CA 0.671 55.622 54.840 0.184 0.000 0.820 3087 L CB 0.500 42.654 42.059 0.159 0.000 1.135 3087 L HN 0.399 nan 8.230 nan 0.000 0.445 3088 K N 4.129 124.568 120.400 0.065 0.000 2.562 3088 K HA 0.688 5.008 4.320 -0.001 0.000 0.267 3088 K C -1.961 174.653 176.600 0.024 0.000 0.938 3088 K CA -0.873 55.430 56.287 0.026 0.000 0.840 3088 K CB 1.241 33.764 32.500 0.038 0.000 1.390 3088 K HN 0.343 nan 8.250 nan 0.000 0.428 3089 L N 1.337 122.570 121.223 0.017 0.000 2.362 3089 L HA 0.555 4.895 4.340 -0.001 0.000 0.275 3089 L C -0.879 176.051 176.870 0.100 0.000 0.998 3089 L CA -0.208 54.660 54.840 0.046 0.000 0.820 3089 L CB 2.338 44.393 42.059 -0.006 0.000 1.270 3089 L HN 0.798 nan 8.230 nan 0.000 0.415 3090 T N 1.332 115.946 114.554 0.100 0.000 2.848 3090 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 3090 T C -0.114 174.644 174.700 0.097 0.000 0.995 3090 T CA -0.898 61.255 62.100 0.088 0.000 0.970 3090 T CB 1.844 70.746 68.868 0.056 0.000 0.976 3090 T HN 0.289 nan 8.240 nan 0.000 0.441 3091 K N 0.863 121.311 120.400 0.081 0.000 2.362 3091 K HA 0.571 4.891 4.320 -0.001 0.000 0.245 3091 K C 1.801 178.428 176.600 0.045 0.000 1.040 3091 K CA -0.211 56.113 56.287 0.063 0.000 0.961 3091 K CB 0.026 32.541 32.500 0.025 0.000 1.252 3091 K HN 0.616 nan 8.250 nan 0.000 0.503 3092 G N -0.459 108.362 108.800 0.036 0.000 2.462 3092 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.220 3092 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.220 3092 G C 0.159 175.072 174.900 0.022 0.000 1.121 3092 G CA 1.608 46.727 45.100 0.031 0.000 0.758 3092 G HN 0.615 nan 8.290 nan 0.000 0.559 3093 T N -3.998 110.565 114.554 0.016 0.000 2.865 3093 T HA 0.671 5.021 4.350 -0.001 0.000 0.294 3093 T C 0.160 174.866 174.700 0.011 0.000 1.119 3093 T CA 0.169 62.276 62.100 0.011 0.000 1.007 3093 T CB 2.122 70.993 68.868 0.005 0.000 1.225 3093 T HN 1.651 nan 8.240 nan 0.000 0.515 3094 G N 0.685 109.491 108.800 0.009 0.000 2.760 3094 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.246 3094 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.246 3094 G C -0.822 174.086 174.900 0.014 0.000 1.359 3094 G CA -0.589 44.516 45.100 0.008 0.000 0.861 3094 G HN 0.872 nan 8.290 nan 0.000 0.541 3095 K N 0.504 120.913 120.400 0.013 0.000 2.109 3095 K HA 0.534 4.854 4.320 -0.001 0.000 0.243 3095 K C -1.976 174.639 176.600 0.025 0.000 1.006 3095 K CA -1.224 55.073 56.287 0.016 0.000 0.917 3095 K CB 0.633 33.140 32.500 0.012 0.000 1.081 3095 K HN 0.347 nan 8.250 nan 0.000 0.468 3096 P HA 0.106 nan 4.420 nan 0.000 0.274 3096 P C -1.081 176.239 177.300 0.032 0.000 1.237 3096 P CA -0.350 62.770 63.100 0.034 0.000 0.793 3096 P CB 0.493 32.209 31.700 0.027 0.000 0.977 3097 L N 2.313 123.561 121.223 0.042 0.000 2.272 3097 L HA 0.208 4.547 4.340 -0.001 0.000 0.284 3097 L C -0.025 176.847 176.870 0.003 0.000 1.045 3097 L CA -0.510 54.350 54.840 0.033 0.000 0.842 3097 L CB 0.210 42.314 42.059 0.074 0.000 1.224 3097 L HN 0.303 nan 8.230 nan 0.000 0.430 3098 E N 4.597 124.793 120.200 -0.006 0.000 2.217 3098 E HA 0.093 4.443 4.350 -0.001 0.000 0.279 3098 E C -0.483 176.082 176.600 -0.059 0.000 1.068 3098 E CA -0.255 56.135 56.400 -0.016 0.000 0.882 3098 E CB 1.716 31.413 29.700 -0.004 0.000 1.039 3098 E HN 0.326 nan 8.360 nan 0.000 0.418 3099 V N 4.480 124.332 119.914 -0.103 0.000 2.405 3099 V HA 0.012 4.132 4.120 -0.001 0.000 0.264 3099 V C 0.693 176.631 176.094 -0.261 0.000 1.048 3099 V CA -0.198 61.955 62.300 -0.245 0.000 0.966 3099 V CB -0.056 31.528 31.823 -0.400 0.000 1.015 3099 V HN 0.562 nan 8.190 nan 0.000 0.477 3100 N N 3.884 122.459 118.700 -0.208 0.000 2.527 3100 N HA 0.283 5.023 4.740 -0.001 0.000 0.236 3100 N C 0.615 176.053 175.510 -0.121 0.000 0.999 3100 N CA -0.557 52.438 53.050 -0.093 0.000 0.935 3100 N CB 0.433 38.902 38.487 -0.031 0.000 1.132 3100 N HN 0.530 nan 8.380 nan 0.000 0.511 3101 F N 2.325 122.293 119.950 0.030 0.000 2.408 3101 F HA -0.058 4.468 4.527 -0.001 0.000 0.300 3101 F C 2.321 178.122 175.800 0.002 0.000 1.090 3101 F CA 0.539 58.550 58.000 0.020 0.000 1.427 3101 F CB 0.127 39.138 39.000 0.018 0.000 1.070 3101 F HN 0.612 nan 8.300 nan 0.000 0.549 3102 A N -0.438 122.470 122.820 0.146 0.000 2.167 3102 A HA -0.023 4.296 4.320 -0.001 0.000 0.214 3102 A C 1.596 179.209 177.584 0.048 0.000 1.151 3102 A CA 0.749 52.837 52.037 0.084 0.000 0.735 3102 A CB -0.301 18.738 19.000 0.065 0.000 0.802 3102 A HN 0.313 nan 8.150 nan 0.000 0.467 3103 K N -0.177 120.240 120.400 0.029 0.000 2.676 3103 K HA 0.421 4.740 4.320 -0.001 0.000 0.205 3103 K C 0.051 176.648 176.600 -0.005 0.000 1.084 3103 K CA 0.004 56.295 56.287 0.007 0.000 1.057 3103 K CB 0.934 33.430 32.500 -0.007 0.000 0.791 3103 K HN 0.344 nan 8.250 nan 0.000 0.484 3104 A N 0.733 123.563 122.820 0.016 0.000 2.386 3104 A HA 0.217 4.537 4.320 -0.001 0.000 0.248 3104 A C 1.257 178.858 177.584 0.028 0.000 1.082 3104 A CA -0.286 51.761 52.037 0.016 0.000 0.789 3104 A CB 0.271 19.329 19.000 0.098 0.000 1.025 3104 A HN 0.327 nan 8.150 nan 0.000 0.490 3105 L N -0.311 120.928 121.223 0.027 0.000 2.046 3105 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 3105 L C 0.727 177.629 176.870 0.052 0.000 1.077 3105 L CA 1.383 56.244 54.840 0.035 0.000 0.747 3105 L CB -0.294 41.784 42.059 0.032 0.000 0.896 3105 L HN 0.763 nan 8.230 nan 0.000 0.432 3106 E N -0.897 119.348 120.200 0.075 0.000 2.372 3106 E HA 0.625 4.974 4.350 -0.001 0.000 0.279 3106 E C -1.396 175.225 176.600 0.035 0.000 0.946 3106 E CA -0.518 55.916 56.400 0.056 0.000 0.769 3106 E CB 2.761 32.514 29.700 0.088 0.000 1.230 3106 E HN -0.051 nan 8.360 nan 0.000 0.442 3107 L N 1.826 123.024 121.223 -0.042 0.000 2.464 3107 L HA 0.599 4.938 4.340 -0.001 0.000 0.266 3107 L C -0.885 175.871 176.870 -0.189 0.000 0.965 3107 L CA -0.674 54.110 54.840 -0.093 0.000 0.833 3107 L CB 2.113 44.142 42.059 -0.050 0.000 1.296 3107 L HN 0.337 nan 8.230 nan 0.000 0.405 3108 R N 1.843 122.166 120.500 -0.295 0.000 2.500 3108 R HA 0.474 4.814 4.340 -0.001 0.000 0.299 3108 R C 0.305 176.482 176.300 -0.205 0.000 1.038 3108 R CA -0.454 55.471 56.100 -0.293 0.000 0.903 3108 R CB 1.921 31.924 30.300 -0.494 0.000 1.177 3108 R HN 0.905 nan 8.270 nan 0.000 0.455 3109 G N 1.484 110.200 108.800 -0.140 0.000 2.246 3109 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.273 3109 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.273 3109 G C -0.251 174.549 174.900 -0.166 0.000 1.055 3109 G CA 0.203 45.236 45.100 -0.111 0.000 0.851 3109 G HN 0.365 nan 8.290 nan 0.000 0.500 3110 V N -0.486 119.300 119.914 -0.213 0.000 2.656 3110 V HA 0.546 4.666 4.120 -0.001 0.000 0.307 3110 V C 0.221 176.172 176.094 -0.239 0.000 1.051 3110 V CA -0.696 61.378 62.300 -0.376 0.000 0.893 3110 V CB 2.109 33.638 31.823 -0.489 0.000 0.999 3110 V HN 0.370 nan 8.190 nan 0.000 0.426 3111 Q N 4.757 124.427 119.800 -0.217 0.000 2.509 3111 Q HA 0.320 4.659 4.340 -0.001 0.000 0.236 3111 Q C -1.903 174.038 176.000 -0.099 0.000 1.073 3111 Q CA -1.876 53.887 55.803 -0.067 0.000 0.867 3111 Q CB 1.916 30.705 28.738 0.084 0.000 1.181 3111 Q HN 0.475 nan 8.270 nan 0.000 0.526 3112 P HA -0.245 nan 4.420 nan 0.000 0.217 3112 P C 0.841 178.166 177.300 0.041 0.000 1.158 3112 P CA 1.500 64.591 63.100 -0.015 0.000 0.887 3112 P CB 0.197 31.915 31.700 0.030 0.000 0.792 3113 V N -6.276 113.661 119.914 0.039 0.000 3.578 3113 V HA 0.358 4.477 4.120 -0.001 0.000 0.290 3113 V C 0.505 176.634 176.094 0.058 0.000 1.376 3113 V CA 0.318 62.652 62.300 0.056 0.000 1.083 3113 V CB -0.008 31.841 31.823 0.043 0.000 0.911 3113 V HN 0.128 nan 8.190 nan 0.000 0.433 3114 S N -0.946 114.788 115.700 0.056 0.000 2.547 3114 S HA 0.653 5.122 4.470 -0.001 0.000 0.270 3114 S C -1.183 173.455 174.600 0.063 0.000 1.150 3114 S CA -0.310 57.926 58.200 0.059 0.000 0.850 3114 S CB 1.710 64.926 63.200 0.026 0.000 1.118 3114 S HN 0.393 nan 8.310 nan 0.000 0.461 3115 c N 3.781 122.423 118.600 0.071 0.000 2.455 3115 c HA 0.754 5.323 4.570 -0.001 0.000 0.320 3115 c C -1.977 172.066 174.090 -0.080 0.000 1.226 3115 c CA -0.846 55.494 56.329 0.019 0.000 1.569 3115 c CB 0.845 43.469 42.510 0.191 0.000 2.200 3115 c HN 0.887 nan 8.230 nan 0.000 0.491 3116 P HA 0.000 nan 4.420 nan 0.000 0.216 3116 P CA 0.000 62.974 63.100 -0.210 0.000 0.800 3116 P CB 0.000 31.490 31.700 -0.350 0.000 0.726