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_D 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 0.000 174.716 174.600 0.193 0.000 1.055 2936 S CA 0.000 58.277 58.200 0.128 0.000 1.107 2936 S CB 0.000 63.251 63.200 0.085 0.000 0.593 2937 G N 1.512 110.432 108.800 0.200 0.000 2.399 2937 G HA2 0.392 4.352 3.960 0.001 0.000 0.256 2937 G HA3 0.392 4.352 3.960 0.001 0.000 0.256 2937 G C -1.352 173.681 174.900 0.221 0.000 1.236 2937 G CA -0.301 44.951 45.100 0.254 0.000 0.914 2937 G HN 0.500 nan 8.290 nan 0.000 0.482 2938 T N 0.769 115.471 114.554 0.247 0.000 2.771 2938 T HA 0.545 4.895 4.350 0.001 0.000 0.281 2938 T C -1.284 173.509 174.700 0.156 0.000 0.982 2938 T CA 0.020 62.170 62.100 0.085 0.000 0.978 2938 T CB 1.236 70.016 68.868 -0.146 0.000 0.930 2938 T HN 0.503 nan 8.240 nan 0.000 0.447 2939 Y N 3.137 123.376 120.300 -0.103 0.000 2.361 2939 Y HA 0.611 5.161 4.550 0.001 0.000 0.332 2939 Y C -1.443 174.308 175.900 -0.248 0.000 1.101 2939 Y CA -1.673 56.403 58.100 -0.040 0.000 1.137 2939 Y CB 0.658 39.102 38.460 -0.027 0.000 1.207 2939 Y HN 0.532 nan 8.280 nan 0.000 0.463 2940 F N 4.816 124.300 119.950 -0.776 0.000 2.477 2940 F HA 0.229 4.756 4.527 0.001 0.000 0.335 2940 F C 0.616 175.798 175.800 -1.030 0.000 1.130 2940 F CA -1.172 56.455 58.000 -0.621 0.000 0.948 2940 F CB 1.345 40.219 39.000 -0.210 0.000 1.154 2940 F HN 0.582 nan 8.300 nan 0.000 0.439 2941 D N 0.415 120.493 120.400 -0.536 0.000 2.347 2941 D HA 0.125 4.765 4.640 0.001 0.000 0.213 2941 D C 1.706 177.902 176.300 -0.174 0.000 0.985 2941 D CA 0.930 54.728 54.000 -0.336 0.000 0.879 2941 D CB 0.142 40.906 40.800 -0.060 0.000 0.919 2941 D HN 0.776 nan 8.370 nan 0.000 0.526 2942 G N -0.485 108.240 108.800 -0.125 0.000 2.159 2942 G HA2 -0.289 3.671 3.960 0.001 0.000 0.227 2942 G HA3 -0.289 3.671 3.960 0.001 0.000 0.227 2942 G C 1.022 175.906 174.900 -0.026 0.000 0.986 2942 G CA 0.829 45.885 45.100 -0.073 0.000 0.651 2942 G HN 0.649 nan 8.290 nan 0.000 0.523 2943 T N -2.987 111.555 114.554 -0.021 0.000 2.990 2943 T HA 0.582 4.932 4.350 0.001 0.000 0.249 2943 T C 1.450 176.153 174.700 0.004 0.000 1.039 2943 T CA 1.275 63.366 62.100 -0.015 0.000 1.036 2943 T CB 0.973 69.823 68.868 -0.029 0.000 0.994 2943 T HN 1.434 nan 8.240 nan 0.000 0.489 2944 G N 0.948 109.759 108.800 0.017 0.000 3.291 2944 G HA2 0.692 4.652 3.960 0.001 0.000 0.173 2944 G HA3 0.692 4.652 3.960 0.001 0.000 0.173 2944 G C -1.101 173.930 174.900 0.217 0.000 1.099 2944 G CA -0.718 44.386 45.100 0.007 0.000 0.794 2944 G HN 0.623 nan 8.290 nan 0.000 0.651 2945 F N -2.610 117.411 119.950 0.118 0.000 2.978 2945 F HA 0.801 5.328 4.527 0.001 0.000 0.324 2945 F C -0.812 175.135 175.800 0.245 0.000 1.157 2945 F CA -1.375 56.761 58.000 0.227 0.000 0.879 2945 F CB 1.164 40.268 39.000 0.173 0.000 1.364 2945 F HN 0.926 nan 8.300 nan 0.000 0.465 2946 A N 1.241 124.438 122.820 0.629 0.000 2.356 2946 A HA 0.681 5.001 4.320 0.001 0.000 0.310 2946 A C -1.299 176.643 177.584 0.596 0.000 1.075 2946 A CA -0.901 51.426 52.037 0.484 0.000 0.746 2946 A CB 1.603 20.907 19.000 0.507 0.000 1.221 2946 A HN 0.821 nan 8.150 nan 0.000 0.443 2947 K N 2.935 123.600 120.400 0.442 0.000 2.296 2947 K HA 0.521 4.841 4.320 0.001 0.000 0.257 2947 K C 0.923 177.568 176.600 0.075 0.000 1.088 2947 K CA 0.164 56.606 56.287 0.258 0.000 0.980 2947 K CB 0.611 33.291 32.500 0.300 0.000 1.430 2947 K HN 0.773 nan 8.250 nan 0.000 0.441 2948 A N 3.820 126.639 122.820 -0.001 0.000 1.824 2948 A HA -0.046 4.274 4.320 0.001 0.000 0.215 2948 A C 0.780 178.294 177.584 -0.116 0.000 1.209 2948 A CA 1.675 53.649 52.037 -0.105 0.000 0.614 2948 A CB -0.434 18.442 19.000 -0.206 0.000 0.852 2948 A HN 0.545 nan 8.150 nan 0.000 0.447 2949 V N -5.225 114.603 119.914 -0.144 0.000 3.158 2949 V HA 0.871 4.992 4.120 0.001 0.000 0.311 2949 V C 0.052 176.091 176.094 -0.092 0.000 1.181 2949 V CA -0.353 61.895 62.300 -0.086 0.000 1.054 2949 V CB 1.173 32.975 31.823 -0.034 0.000 1.085 2949 V HN 0.938 nan 8.190 nan 0.000 0.446 2950 G N -1.305 107.479 108.800 -0.026 0.000 2.630 2950 G HA2 0.643 4.604 3.960 0.001 0.000 0.296 2950 G HA3 0.643 4.604 3.960 0.001 0.000 0.296 2950 G C 0.592 175.515 174.900 0.038 0.000 1.285 2950 G CA -0.421 44.668 45.100 -0.019 0.000 0.958 2950 G HN 2.305 nan 8.290 nan 0.000 0.479 2951 G N -1.124 107.697 108.800 0.035 0.000 2.283 2951 G HA2 -0.241 3.720 3.960 0.001 0.000 0.280 2951 G HA3 -0.241 3.720 3.960 0.001 0.000 0.280 2951 G C 0.069 175.005 174.900 0.060 0.000 1.029 2951 G CA 0.613 45.736 45.100 0.038 0.000 0.840 2951 G HN 0.914 nan 8.290 nan 0.000 0.505 2952 F N 0.529 120.451 119.950 -0.047 0.000 2.396 2952 F HA 0.598 5.125 4.527 0.001 0.000 0.343 2952 F C 0.595 176.381 175.800 -0.023 0.000 1.104 2952 F CA -0.609 57.368 58.000 -0.039 0.000 1.161 2952 F CB 0.938 39.905 39.000 -0.055 0.000 1.146 2952 F HN 0.048 nan 8.300 nan 0.000 0.522 2953 K N 5.634 125.809 120.400 -0.375 0.000 2.358 2953 K HA 0.402 4.722 4.320 0.001 0.000 0.260 2953 K C -0.149 176.339 176.600 -0.187 0.000 0.956 2953 K CA -0.645 55.539 56.287 -0.171 0.000 0.834 2953 K CB 1.711 34.108 32.500 -0.171 0.000 1.102 2953 K HN 0.634 nan 8.250 nan 0.000 0.431 2954 V N 3.647 123.618 119.914 0.094 0.000 2.244 2954 V HA -0.066 4.054 4.120 0.001 0.000 0.244 2954 V C 1.456 177.585 176.094 0.058 0.000 1.042 2954 V CA 1.975 64.377 62.300 0.171 0.000 1.006 2954 V CB -1.382 30.549 31.823 0.181 0.000 0.641 2954 V HN 1.218 nan 8.190 nan 0.000 0.446 2955 G N -0.450 108.370 108.800 0.034 0.000 2.528 2955 G HA2 -0.300 3.660 3.960 0.001 0.000 0.262 2955 G HA3 -0.300 3.660 3.960 0.001 0.000 0.262 2955 G C 0.483 175.408 174.900 0.041 0.000 1.200 2955 G CA 0.412 45.522 45.100 0.017 0.000 0.951 2955 G HN 0.316 nan 8.290 nan 0.000 0.566 2956 L N 0.338 121.580 121.223 0.032 0.000 2.022 2956 L HA 0.234 4.575 4.340 0.001 0.000 0.204 2956 L C 0.725 177.633 176.870 0.064 0.000 1.076 2956 L CA 1.515 56.382 54.840 0.044 0.000 0.749 2956 L CB -0.378 41.697 42.059 0.028 0.000 0.903 2956 L HN 0.457 nan 8.230 nan 0.000 0.439 2957 D N -0.238 120.197 120.400 0.059 0.000 2.362 2957 D HA 0.634 5.275 4.640 0.001 0.000 0.247 2957 D C -1.072 175.284 176.300 0.093 0.000 1.050 2957 D CA -0.173 53.872 54.000 0.076 0.000 0.839 2957 D CB 2.861 43.696 40.800 0.058 0.000 1.283 2957 D HN -0.223 nan 8.370 nan 0.000 0.477 2958 L N 1.864 123.161 121.223 0.123 0.000 2.513 2958 L HA 0.569 4.909 4.340 0.001 0.000 0.261 2958 L C -2.316 174.635 176.870 0.135 0.000 0.945 2958 L CA -0.767 54.161 54.840 0.147 0.000 0.848 2958 L CB 2.063 44.242 42.059 0.199 0.000 1.334 2958 L HN 0.291 nan 8.230 nan 0.000 0.407 2959 L N 5.286 126.573 121.223 0.106 0.000 2.381 2959 L HA 0.865 5.205 4.340 0.001 0.000 0.274 2959 L C -1.528 175.370 176.870 0.048 0.000 0.988 2959 L CA -0.383 54.494 54.840 0.062 0.000 0.824 2959 L CB 2.079 44.164 42.059 0.044 0.000 1.263 2959 L HN 0.381 nan 8.230 nan 0.000 0.410 2960 V N 4.290 124.208 119.914 0.006 0.000 2.495 2960 V HA 0.633 4.754 4.120 0.001 0.000 0.298 2960 V C -0.504 175.612 176.094 0.037 0.000 1.031 2960 V CA -0.601 61.718 62.300 0.031 0.000 0.871 2960 V CB 1.745 33.584 31.823 0.026 0.000 0.988 2960 V HN 0.821 nan 8.190 nan 0.000 0.432 2961 E N 4.352 124.619 120.200 0.113 0.000 2.293 2961 E HA 0.838 5.189 4.350 0.001 0.000 0.270 2961 E C -1.360 175.399 176.600 0.264 0.000 0.879 2961 E CA -0.550 55.893 56.400 0.070 0.000 0.756 2961 E CB 3.008 32.723 29.700 0.024 0.000 1.208 2961 E HN 0.623 nan 8.360 nan 0.000 0.428 2962 F N -1.266 118.696 119.950 0.020 0.000 3.032 2962 F HA 0.468 4.996 4.527 0.001 0.000 0.331 2962 F C -1.717 174.175 175.800 0.154 0.000 1.125 2962 F CA -1.031 57.017 58.000 0.081 0.000 0.873 2962 F CB 1.022 40.072 39.000 0.083 0.000 1.374 2962 F HN 0.278 nan 8.300 nan 0.000 0.452 2963 E N 0.824 121.279 120.200 0.425 0.000 2.343 2963 E HA 0.744 5.095 4.350 0.001 0.000 0.270 2963 E C -1.683 175.452 176.600 0.891 0.000 0.895 2963 E CA -0.948 55.721 56.400 0.450 0.000 0.767 2963 E CB 3.288 33.132 29.700 0.240 0.000 1.248 2963 E HN 0.621 nan 8.360 nan 0.000 0.440 2964 F N -0.815 119.505 119.950 0.617 0.000 2.741 2964 F HA 0.694 5.221 4.527 0.001 0.000 0.313 2964 F C -1.675 174.228 175.800 0.171 0.000 1.153 2964 F CA -1.169 57.114 58.000 0.472 0.000 0.931 2964 F CB 1.360 40.575 39.000 0.358 0.000 1.335 2964 F HN 0.416 nan 8.300 nan 0.000 0.460 2965 R N 1.076 121.460 120.500 -0.192 0.000 2.643 2965 R HA 0.806 5.146 4.340 0.001 0.000 0.269 2965 R C -1.901 174.384 176.300 -0.025 0.000 1.037 2965 R CA -0.675 55.171 56.100 -0.423 0.000 0.894 2965 R CB 1.924 31.660 30.300 -0.940 0.000 1.238 2965 R HN 1.073 nan 8.270 nan 0.000 0.459 2966 T N -0.574 113.976 114.554 -0.005 0.000 2.733 2966 T HA 0.306 4.656 4.350 0.001 0.000 0.312 2966 T C -0.690 174.012 174.700 0.004 0.000 1.590 2966 T CA -0.338 61.781 62.100 0.031 0.000 1.005 2966 T CB 2.015 71.012 68.868 0.215 0.000 1.528 2966 T HN 0.612 nan 8.240 nan 0.000 0.496 2967 T N 1.518 116.057 114.554 -0.025 0.000 3.043 2967 T HA 0.341 4.691 4.350 0.001 0.000 0.272 2967 T C 0.392 175.092 174.700 -0.000 0.000 0.990 2967 T CA -0.058 62.034 62.100 -0.013 0.000 0.897 2967 T CB 0.095 68.945 68.868 -0.029 0.000 1.111 2967 T HN 0.327 nan 8.240 nan 0.000 0.529 2968 R N 1.811 122.313 120.500 0.002 0.000 2.604 2968 R HA 0.335 4.675 4.340 0.001 0.000 0.287 2968 R C -1.783 174.555 176.300 0.065 0.000 0.970 2968 R CA -1.935 54.174 56.100 0.014 0.000 0.946 2968 R CB 1.112 31.398 30.300 -0.023 0.000 1.127 2968 R HN -0.036 nan 8.270 nan 0.000 0.473 2969 P HA 0.007 nan 4.420 nan 0.000 0.230 2969 P C -0.231 177.118 177.300 0.081 0.000 1.168 2969 P CA 0.747 63.890 63.100 0.070 0.000 0.793 2969 P CB 0.616 32.345 31.700 0.048 0.000 0.851 2970 T N -0.557 114.040 114.554 0.072 0.000 2.893 2970 T HA 0.667 5.017 4.350 0.001 0.000 0.293 2970 T C -0.331 174.421 174.700 0.087 0.000 1.027 2970 T CA -0.445 61.699 62.100 0.073 0.000 0.988 2970 T CB 2.089 70.987 68.868 0.050 0.000 1.043 2970 T HN 0.170 nan 8.240 nan 0.000 0.461 2971 G N 0.807 109.665 108.800 0.097 0.000 2.402 2971 G HA2 0.414 4.374 3.960 0.001 0.000 0.301 2971 G HA3 0.414 4.374 3.960 0.001 0.000 0.301 2971 G C -1.353 173.590 174.900 0.070 0.000 1.615 2971 G CA -0.784 44.386 45.100 0.117 0.000 0.889 2971 G HN 0.714 nan 8.290 nan 0.000 0.647 2972 V N 2.349 122.291 119.914 0.047 0.000 2.637 2972 V HA 0.246 4.367 4.120 0.001 0.000 0.296 2972 V C 1.286 177.277 176.094 -0.172 0.000 1.046 2972 V CA 0.174 62.468 62.300 -0.010 0.000 1.066 2972 V CB 1.212 33.073 31.823 0.063 0.000 0.968 2972 V HN 0.689 nan 8.190 nan 0.000 0.483 2973 L N 4.063 125.121 121.223 -0.275 0.000 2.356 2973 L HA 0.467 4.807 4.340 0.001 0.000 0.193 2973 L C 0.263 176.877 176.870 -0.426 0.000 1.087 2973 L CA 0.646 55.156 54.840 -0.550 0.000 0.817 2973 L CB 0.385 42.084 42.059 -0.600 0.000 1.035 2973 L HN 0.459 nan 8.230 nan 0.000 0.482 2974 L N -0.707 120.361 121.223 -0.258 0.000 2.505 2974 L HA 0.744 5.084 4.340 0.001 0.000 0.259 2974 L C -1.517 175.312 176.870 -0.069 0.000 0.952 2974 L CA -0.449 54.289 54.840 -0.170 0.000 0.840 2974 L CB 2.296 44.203 42.059 -0.253 0.000 1.358 2974 L HN -0.007 nan 8.230 nan 0.000 0.409 2975 G N 4.199 112.983 108.800 -0.027 0.000 2.766 2975 G HA2 0.577 4.538 3.960 0.001 0.000 0.297 2975 G HA3 0.577 4.538 3.960 0.001 0.000 0.297 2975 G C -2.305 172.589 174.900 -0.011 0.000 1.431 2975 G CA -0.381 44.700 45.100 -0.032 0.000 1.042 2975 G HN 0.722 nan 8.290 nan 0.000 0.542 2976 I N 1.352 121.904 120.570 -0.030 0.000 2.548 2976 I HA 0.761 4.931 4.170 0.001 0.000 0.287 2976 I C -1.114 175.009 176.117 0.011 0.000 1.103 2976 I CA -0.533 60.759 61.300 -0.013 0.000 1.049 2976 I CB 1.887 39.863 38.000 -0.039 0.000 1.232 2976 I HN 0.598 nan 8.210 nan 0.000 0.429 2977 S N 4.674 120.382 115.700 0.014 0.000 2.541 2977 S HA 0.502 4.972 4.470 0.001 0.000 0.271 2977 S C -0.881 173.765 174.600 0.077 0.000 1.133 2977 S CA -0.386 57.838 58.200 0.040 0.000 0.876 2977 S CB 2.040 65.199 63.200 -0.068 0.000 1.105 2977 S HN 0.761 nan 8.310 nan 0.000 0.470 2978 S N 1.655 117.452 115.700 0.162 0.000 2.603 2978 S HA 0.308 4.779 4.470 0.001 0.000 0.268 2978 S C 0.678 175.410 174.600 0.221 0.000 1.317 2978 S CA -0.218 58.079 58.200 0.161 0.000 1.012 2978 S CB 0.761 64.049 63.200 0.147 0.000 0.926 2978 S HN 0.736 nan 8.310 nan 0.000 0.539 2979 Q N 1.646 121.541 119.800 0.159 0.000 2.425 2979 Q HA 0.177 4.518 4.340 0.001 0.000 0.204 2979 Q C 1.219 177.373 176.000 0.256 0.000 0.933 2979 Q CA 0.803 56.692 55.803 0.144 0.000 0.939 2979 Q CB 0.097 28.876 28.738 0.068 0.000 1.044 2979 Q HN 0.657 nan 8.270 nan 0.000 0.513 2980 K N -0.510 120.036 120.400 0.243 0.000 2.214 2980 K HA 0.280 4.601 4.320 0.001 0.000 0.210 2980 K C 0.674 177.291 176.600 0.029 0.000 1.036 2980 K CA 0.676 57.053 56.287 0.151 0.000 0.958 2980 K CB 0.584 33.120 32.500 0.059 0.000 0.973 2980 K HN 0.064 nan 8.250 nan 0.000 0.466 2981 M N 0.651 120.205 119.600 -0.076 0.000 2.578 2981 M HA 0.293 4.773 4.480 0.001 0.000 0.276 2981 M C -1.978 174.200 176.300 -0.204 0.000 1.245 2981 M CA -0.993 54.055 55.300 -0.419 0.000 0.871 2981 M CB 2.488 34.919 32.600 -0.282 0.000 1.722 2981 M HN 0.006 nan 8.290 nan 0.000 0.473 2982 D N -0.209 120.024 120.400 -0.278 0.000 10.607 2982 D HA 0.318 4.958 4.640 0.001 0.000 0.316 2982 D C -0.606 175.771 176.300 0.127 0.000 3.080 2982 D CA 1.787 55.759 54.000 -0.047 0.000 2.757 2982 D CB -0.531 40.264 40.800 -0.009 0.000 1.188 2982 D HN 1.222 nan 8.370 nan 0.000 0.920 2983 G N -0.466 108.392 108.800 0.098 0.000 2.451 2983 G HA2 0.672 4.633 3.960 0.001 0.000 0.292 2983 G HA3 0.672 4.633 3.960 0.001 0.000 0.292 2983 G C -1.669 173.245 174.900 0.024 0.000 1.427 2983 G CA -0.424 44.740 45.100 0.107 0.000 0.792 2983 G HN 0.579 nan 8.290 nan 0.000 0.498 2984 M N -0.009 119.601 119.600 0.017 0.000 2.578 2984 M HA 0.774 5.255 4.480 0.001 0.000 0.276 2984 M C -0.933 175.387 176.300 0.035 0.000 1.245 2984 M CA -0.095 55.206 55.300 0.003 0.000 0.871 2984 M CB 1.690 34.319 32.600 0.049 0.000 1.722 2984 M HN 1.900 nan 8.290 nan 0.000 0.473 2985 G N 2.821 111.680 108.800 0.099 0.000 2.547 2985 G HA2 0.648 4.608 3.960 0.001 0.000 0.291 2985 G HA3 0.648 4.608 3.960 0.001 0.000 0.291 2985 G C -2.298 172.751 174.900 0.248 0.000 1.471 2985 G CA -0.691 44.484 45.100 0.125 0.000 0.798 2985 G HN 0.733 nan 8.290 nan 0.000 0.504 2986 I N 0.668 121.327 120.570 0.147 0.000 2.533 2986 I HA 0.564 4.735 4.170 0.001 0.000 0.290 2986 I C -0.451 175.681 176.117 0.025 0.000 1.056 2986 I CA -0.713 60.660 61.300 0.121 0.000 1.057 2986 I CB 2.464 40.496 38.000 0.054 0.000 1.240 2986 I HN 0.843 nan 8.210 nan 0.000 0.423 2987 E N 5.776 126.000 120.200 0.039 0.000 2.430 2987 E HA 0.544 4.894 4.350 0.001 0.000 0.279 2987 E C -1.671 174.934 176.600 0.009 0.000 1.003 2987 E CA -1.124 55.279 56.400 0.005 0.000 0.801 2987 E CB 2.115 31.864 29.700 0.080 0.000 1.313 2987 E HN 0.231 nan 8.360 nan 0.000 0.459 2988 M N 2.104 121.709 119.600 0.009 0.000 2.129 2988 M HA 0.412 4.892 4.480 0.001 0.000 0.348 2988 M C -1.156 175.189 176.300 0.075 0.000 1.116 2988 M CA -0.657 54.675 55.300 0.053 0.000 1.022 2988 M CB 0.820 33.474 32.600 0.090 0.000 1.599 2988 M HN 0.552 nan 8.290 nan 0.000 0.449 2989 I N 3.039 123.656 120.570 0.079 0.000 2.439 2989 I HA 0.161 4.331 4.170 0.001 0.000 0.283 2989 I C 0.090 176.244 176.117 0.062 0.000 1.023 2989 I CA -0.357 60.987 61.300 0.074 0.000 1.100 2989 I CB 1.311 39.364 38.000 0.089 0.000 1.238 2989 I HN 0.719 nan 8.210 nan 0.000 0.445 2990 D N 5.855 126.287 120.400 0.054 0.000 2.697 2990 D HA -0.242 4.398 4.640 0.001 0.000 0.235 2990 D C 0.818 177.144 176.300 0.044 0.000 1.167 2990 D CA 1.529 55.555 54.000 0.043 0.000 0.656 2990 D CB -0.297 40.523 40.800 0.034 0.000 1.025 2990 D HN 0.853 nan 8.370 nan 0.000 0.419 2991 E N -2.538 117.697 120.200 0.058 0.000 3.916 2991 E HA -0.299 4.052 4.350 0.001 0.000 0.331 2991 E C -0.094 176.545 176.600 0.064 0.000 0.729 2991 E CA 1.454 57.892 56.400 0.062 0.000 1.222 2991 E CB -0.833 28.893 29.700 0.043 0.000 1.633 2991 E HN 0.581 nan 8.360 nan 0.000 0.437 2992 K N 0.649 121.085 120.400 0.061 0.000 2.118 2992 K HA 0.655 4.975 4.320 0.001 0.000 0.254 2992 K C -0.405 176.257 176.600 0.102 0.000 0.961 2992 K CA -0.641 55.683 56.287 0.062 0.000 0.876 2992 K CB 1.845 34.364 32.500 0.032 0.000 1.077 2992 K HN -0.013 nan 8.250 nan 0.000 0.440 2993 L N 3.307 124.619 121.223 0.149 0.000 2.287 2993 L HA 0.451 4.791 4.340 0.001 0.000 0.287 2993 L C -1.194 175.736 176.870 0.099 0.000 1.022 2993 L CA -0.324 54.596 54.840 0.132 0.000 0.814 2993 L CB 0.632 42.800 42.059 0.182 0.000 1.217 2993 L HN 0.567 nan 8.230 nan 0.000 0.420 2994 M N 5.035 124.661 119.600 0.044 0.000 2.528 2994 M HA 0.411 4.892 4.480 0.001 0.000 0.321 2994 M C -1.355 174.905 176.300 -0.067 0.000 1.153 2994 M CA -0.556 54.710 55.300 -0.056 0.000 0.951 2994 M CB 2.431 34.954 32.600 -0.129 0.000 1.705 2994 M HN 0.415 nan 8.290 nan 0.000 0.451 2995 F N 3.606 123.343 119.950 -0.355 0.000 2.499 2995 F HA 0.504 5.031 4.527 0.001 0.000 0.333 2995 F C -1.074 174.493 175.800 -0.389 0.000 1.138 2995 F CA -0.709 57.133 58.000 -0.263 0.000 0.945 2995 F CB 0.685 39.612 39.000 -0.121 0.000 1.181 2995 F HN 0.512 nan 8.300 nan 0.000 0.435 2996 H N 4.540 123.468 119.070 -0.237 0.000 2.670 2996 H HA 0.836 5.393 4.556 0.001 0.000 0.361 2996 H C -1.053 173.904 175.328 -0.618 0.000 1.169 2996 H CA -1.029 54.770 56.048 -0.414 0.000 1.198 2996 H CB 2.567 32.209 29.762 -0.200 0.000 1.700 2996 H HN 0.392 nan 8.280 nan 0.000 0.542 2997 V N 1.387 120.913 119.914 -0.648 0.000 2.969 2997 V HA 0.128 4.249 4.120 0.001 0.000 0.304 2997 V C -1.010 174.694 176.094 -0.651 0.000 1.192 2997 V CA -0.750 61.124 62.300 -0.711 0.000 0.962 2997 V CB 2.772 34.002 31.823 -0.988 0.000 1.045 2997 V HN 0.769 nan 8.190 nan 0.000 0.428 2998 D N 2.336 122.583 120.400 -0.255 0.000 2.479 2998 D HA 0.343 4.984 4.640 0.001 0.000 0.246 2998 D C -0.121 176.191 176.300 0.020 0.000 1.336 2998 D CA -0.342 53.624 54.000 -0.056 0.000 0.967 2998 D CB 1.325 42.102 40.800 -0.039 0.000 1.275 2998 D HN 0.405 nan 8.370 nan 0.000 0.577 2999 N N 1.924 120.706 118.700 0.136 0.000 2.362 2999 N HA 0.200 4.941 4.740 0.001 0.000 0.204 2999 N C 1.211 176.738 175.510 0.028 0.000 1.166 2999 N CA 0.734 53.842 53.050 0.095 0.000 0.831 2999 N CB 0.826 39.400 38.487 0.146 0.000 1.008 2999 N HN 0.757 nan 8.380 nan 0.000 0.472 3000 G N -0.546 108.245 108.800 -0.015 0.000 2.179 3000 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 3000 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 3000 G C 0.554 175.421 174.900 -0.054 0.000 0.990 3000 G CA 0.162 45.221 45.100 -0.068 0.000 0.646 3000 G HN 0.498 nan 8.290 nan 0.000 0.517 3001 A N -0.445 122.368 122.820 -0.012 0.000 2.585 3001 A HA 0.798 5.118 4.320 0.001 0.000 0.266 3001 A C 1.233 178.823 177.584 0.010 0.000 1.178 3001 A CA 1.270 53.300 52.037 -0.011 0.000 0.966 3001 A CB 0.515 19.509 19.000 -0.011 0.000 1.170 3001 A HN 2.372 nan 8.150 nan 0.000 0.558 3002 G N -0.444 108.375 108.800 0.032 0.000 2.379 3002 G HA2 0.214 4.175 3.960 0.001 0.000 0.609 3002 G HA3 0.214 4.175 3.960 0.001 0.000 0.609 3002 G C -0.787 174.207 174.900 0.156 0.000 1.484 3002 G CA -0.809 44.328 45.100 0.062 0.000 0.921 3002 G HN 0.454 nan 8.290 nan 0.000 0.658 3003 R N 0.520 121.085 120.500 0.108 0.000 2.389 3003 R HA 0.629 4.969 4.340 0.001 0.000 0.295 3003 R C -0.149 176.272 176.300 0.203 0.000 1.075 3003 R CA -0.299 55.851 56.100 0.084 0.000 1.005 3003 R CB 0.137 30.444 30.300 0.012 0.000 0.987 3003 R HN 0.612 nan 8.270 nan 0.000 0.452 3004 F N 0.109 120.057 119.950 -0.003 0.000 2.546 3004 F HA 0.606 5.133 4.527 0.001 0.000 0.320 3004 F C -0.755 175.031 175.800 -0.024 0.000 1.076 3004 F CA -0.968 57.025 58.000 -0.012 0.000 0.928 3004 F CB 1.979 40.957 39.000 -0.036 0.000 1.189 3004 F HN 0.195 nan 8.300 nan 0.000 0.465 3005 T N 1.236 115.846 114.554 0.092 0.000 2.906 3005 T HA 0.777 5.127 4.350 0.001 0.000 0.295 3005 T C -1.046 173.647 174.700 -0.012 0.000 1.061 3005 T CA -0.820 61.248 62.100 -0.054 0.000 1.000 3005 T CB 1.828 70.693 68.868 -0.005 0.000 1.103 3005 T HN 0.954 nan 8.240 nan 0.000 0.486 3006 A N 2.388 125.179 122.820 -0.049 0.000 2.343 3006 A HA 0.858 5.178 4.320 0.001 0.000 0.316 3006 A C -0.805 176.809 177.584 0.049 0.000 1.104 3006 A CA -0.704 51.368 52.037 0.058 0.000 0.768 3006 A CB 0.446 19.539 19.000 0.156 0.000 1.213 3006 A HN 0.818 nan 8.150 nan 0.000 0.456 3007 I N 1.886 122.499 120.570 0.072 0.000 2.465 3007 I HA 0.282 4.453 4.170 0.001 0.000 0.291 3007 I C -1.286 174.915 176.117 0.141 0.000 1.014 3007 I CA -0.634 60.713 61.300 0.079 0.000 1.093 3007 I CB 1.986 40.012 38.000 0.044 0.000 1.267 3007 I HN 0.744 nan 8.210 nan 0.000 0.431 3008 Y N 5.427 125.741 120.300 0.025 0.000 2.356 3008 Y HA 0.407 4.957 4.550 0.001 0.000 0.334 3008 Y C -0.886 175.032 175.900 0.031 0.000 0.958 3008 Y CA -0.800 57.317 58.100 0.029 0.000 1.196 3008 Y CB 0.998 39.475 38.460 0.028 0.000 1.137 3008 Y HN 0.460 nan 8.280 nan 0.000 0.485 3009 D N 5.415 125.504 120.400 -0.518 0.000 2.441 3009 D HA 0.466 5.107 4.640 0.001 0.000 0.231 3009 D C -0.671 175.228 176.300 -0.667 0.000 1.073 3009 D CA -0.270 53.469 54.000 -0.434 0.000 0.850 3009 D CB 0.913 41.596 40.800 -0.197 0.000 1.062 3009 D HN 0.747 nan 8.370 nan 0.000 0.524 3010 A N 3.538 125.950 122.820 -0.680 0.000 2.511 3010 A HA 0.155 4.476 4.320 0.001 0.000 0.242 3010 A C 1.461 178.924 177.584 -0.201 0.000 1.069 3010 A CA -0.006 51.773 52.037 -0.431 0.000 0.763 3010 A CB 0.152 19.118 19.000 -0.057 0.000 1.001 3010 A HN 0.728 nan 8.150 nan 0.000 0.498 3011 E N 2.421 122.536 120.200 -0.141 0.000 2.153 3011 E HA -0.120 4.231 4.350 0.001 0.000 0.194 3011 E C -0.010 176.532 176.600 -0.097 0.000 0.988 3011 E CA 0.771 57.112 56.400 -0.099 0.000 0.811 3011 E CB -0.287 29.373 29.700 -0.067 0.000 0.746 3011 E HN 0.679 nan 8.360 nan 0.000 0.466 3012 I N 3.108 123.594 120.570 -0.140 0.000 2.312 3012 I HA 0.199 4.369 4.170 0.001 0.000 0.291 3012 I C -2.238 173.860 176.117 -0.030 0.000 1.031 3012 I CA -2.588 58.635 61.300 -0.129 0.000 1.293 3012 I CB 0.963 38.778 38.000 -0.309 0.000 1.403 3012 I HN -0.192 nan 8.210 nan 0.000 0.484 3013 P HA -0.004 nan 4.420 nan 0.000 0.261 3013 P C 0.807 178.138 177.300 0.052 0.000 1.183 3013 P CA 0.618 63.726 63.100 0.013 0.000 0.761 3013 P CB 0.482 32.186 31.700 0.006 0.000 0.785 3014 G N 2.066 110.900 108.800 0.057 0.000 2.168 3014 G HA2 -0.371 3.589 3.960 0.001 0.000 0.257 3014 G HA3 -0.371 3.589 3.960 0.001 0.000 0.257 3014 G C 1.107 176.079 174.900 0.121 0.000 0.997 3014 G CA 0.535 45.679 45.100 0.073 0.000 0.708 3014 G HN 0.740 nan 8.290 nan 0.000 0.520 3015 H N -0.749 118.329 119.070 0.013 0.000 2.319 3015 H HA -0.109 4.448 4.556 0.001 0.000 0.299 3015 H C 2.668 177.977 175.328 -0.032 0.000 1.092 3015 H CA 1.725 57.791 56.048 0.030 0.000 1.302 3015 H CB 0.108 29.892 29.762 0.036 0.000 1.373 3015 H HN 0.409 nan 8.280 nan 0.000 0.497 3016 M N 0.518 120.048 119.600 -0.116 0.000 2.213 3016 M HA -0.125 4.356 4.480 0.001 0.000 0.263 3016 M C 2.089 178.348 176.300 -0.068 0.000 1.062 3016 M CA 0.733 55.858 55.300 -0.292 0.000 1.105 3016 M CB -1.089 31.515 32.600 0.007 0.000 1.385 3016 M HN 0.450 nan 8.290 nan 0.000 0.417 3017 C N 0.453 119.773 119.300 0.034 0.000 2.352 3017 C HA 0.374 4.834 4.460 0.001 0.000 0.321 3017 C C 1.270 176.285 174.990 0.042 0.000 1.407 3017 C CA -0.969 58.088 59.018 0.065 0.000 1.783 3017 C CB -2.126 25.661 27.740 0.078 0.000 2.698 3017 C HN 0.540 nan 8.230 nan 0.000 0.555 3018 N N 0.677 119.404 118.700 0.045 0.000 2.336 3018 N HA 0.198 4.939 4.740 0.001 0.000 0.189 3018 N C 1.292 176.793 175.510 -0.015 0.000 1.113 3018 N CA 0.599 53.670 53.050 0.034 0.000 0.858 3018 N CB -0.175 38.355 38.487 0.070 0.000 0.970 3018 N HN 0.863 nan 8.380 nan 0.000 0.471 3019 G N -0.468 108.302 108.800 -0.051 0.000 2.176 3019 G HA2 -0.276 3.685 3.960 0.001 0.000 0.253 3019 G HA3 -0.276 3.685 3.960 0.001 0.000 0.253 3019 G C -0.311 174.461 174.900 -0.214 0.000 0.979 3019 G CA 0.255 45.285 45.100 -0.117 0.000 0.641 3019 G HN 0.516 nan 8.290 nan 0.000 0.530 3020 Q N -1.426 118.227 119.800 -0.245 0.000 2.241 3020 Q HA 0.560 4.900 4.340 0.001 0.000 0.262 3020 Q C -0.284 175.359 176.000 -0.596 0.000 1.014 3020 Q CA -1.105 54.487 55.803 -0.351 0.000 0.885 3020 Q CB 1.230 29.813 28.738 -0.258 0.000 1.311 3020 Q HN 0.335 nan 8.270 nan 0.000 0.461 3021 W N 1.324 122.366 121.300 -0.430 0.000 2.158 3021 W HA 0.123 4.783 4.660 0.000 0.000 0.339 3021 W C 0.282 176.334 176.519 -0.778 0.000 1.294 3021 W CA 0.338 57.417 57.345 -0.444 0.000 1.231 3021 W CB 0.563 29.896 29.460 -0.211 0.000 1.143 3021 W HN 0.363 nan 8.180 nan 0.000 0.571 3022 H N 1.511 120.544 119.070 -0.062 0.000 2.806 3022 H HA 0.264 4.820 4.556 0.000 0.000 0.367 3022 H C -0.885 174.421 175.328 -0.037 0.000 1.136 3022 H CA -1.198 54.753 56.048 -0.161 0.000 1.178 3022 H CB 2.156 31.671 29.762 -0.413 0.000 1.718 3022 H HN 0.258 nan 8.280 nan 0.000 0.540 3023 K N 2.146 122.583 120.400 0.062 0.000 2.156 3023 K HA 0.510 4.830 4.320 0.001 0.000 0.271 3023 K C -1.148 175.377 176.600 -0.125 0.000 0.995 3023 K CA -0.593 55.678 56.287 -0.027 0.000 0.890 3023 K CB 0.986 33.459 32.500 -0.045 0.000 1.073 3023 K HN 0.267 nan 8.250 nan 0.000 0.454 3024 V N 2.808 122.537 119.914 -0.308 0.000 2.686 3024 V HA 0.342 4.462 4.120 0.001 0.000 0.306 3024 V C -0.682 175.134 176.094 -0.463 0.000 1.065 3024 V CA -0.864 61.155 62.300 -0.469 0.000 0.894 3024 V CB 1.902 33.235 31.823 -0.817 0.000 1.004 3024 V HN 0.979 nan 8.190 nan 0.000 0.424 3025 T N 1.220 115.581 114.554 -0.322 0.000 2.840 3025 T HA 0.853 5.204 4.350 0.001 0.000 0.287 3025 T C -0.564 173.966 174.700 -0.283 0.000 0.991 3025 T CA -0.463 61.493 62.100 -0.241 0.000 0.964 3025 T CB 1.717 70.497 68.868 -0.147 0.000 0.954 3025 T HN 1.135 nan 8.240 nan 0.000 0.438 3026 A N 3.457 126.072 122.820 -0.342 0.000 2.319 3026 A HA 0.772 5.092 4.320 0.001 0.000 0.310 3026 A C -0.261 177.111 177.584 -0.353 0.000 1.152 3026 A CA -0.905 50.750 52.037 -0.636 0.000 0.783 3026 A CB 1.165 19.448 19.000 -1.195 0.000 1.184 3026 A HN 0.900 nan 8.150 nan 0.000 0.474 3027 K N 2.236 122.583 120.400 -0.089 0.000 2.397 3027 K HA 0.448 4.769 4.320 0.001 0.000 0.253 3027 K C -0.967 175.830 176.600 0.329 0.000 0.932 3027 K CA -0.541 55.822 56.287 0.126 0.000 0.795 3027 K CB 1.421 33.965 32.500 0.073 0.000 1.159 3027 K HN 0.669 nan 8.250 nan 0.000 0.424 3028 K N 5.247 125.823 120.400 0.292 0.000 2.307 3028 K HA 0.343 4.663 4.320 0.001 0.000 0.263 3028 K C -1.204 175.494 176.600 0.164 0.000 0.973 3028 K CA -0.665 55.771 56.287 0.247 0.000 0.846 3028 K CB 0.729 33.363 32.500 0.223 0.000 1.100 3028 K HN 0.458 nan 8.250 nan 0.000 0.438 3029 I N 5.997 126.653 120.570 0.144 0.000 2.555 3029 I HA 0.200 4.370 4.170 0.001 0.000 0.275 3029 I C 0.223 176.396 176.117 0.094 0.000 1.082 3029 I CA -0.393 60.968 61.300 0.101 0.000 1.167 3029 I CB 1.153 39.202 38.000 0.082 0.000 1.312 3029 I HN 0.873 nan 8.210 nan 0.000 0.493 3030 K N 1.996 122.452 120.400 0.094 0.000 4.777 3030 K HA -0.298 4.023 4.320 0.001 0.000 0.247 3030 K C 0.644 177.314 176.600 0.118 0.000 0.718 3030 K CA 1.906 58.242 56.287 0.082 0.000 0.778 3030 K CB -0.824 31.701 32.500 0.042 0.000 0.780 3030 K HN 0.509 nan 8.250 nan 0.000 0.811 3031 N N 1.700 120.428 118.700 0.047 0.000 2.214 3031 N HA 0.058 4.798 4.740 0.001 0.000 0.214 3031 N C -0.354 175.130 175.510 -0.044 0.000 1.132 3031 N CA 0.170 53.184 53.050 -0.060 0.000 0.856 3031 N CB 0.509 38.869 38.487 -0.212 0.000 1.020 3031 N HN 0.220 nan 8.380 nan 0.000 0.509 3032 R N 0.611 121.168 120.500 0.095 0.000 2.637 3032 R HA 0.535 4.876 4.340 0.001 0.000 0.291 3032 R C -1.154 175.263 176.300 0.194 0.000 0.963 3032 R CA -0.431 55.738 56.100 0.115 0.000 0.901 3032 R CB 1.170 31.510 30.300 0.065 0.000 1.160 3032 R HN -0.088 nan 8.270 nan 0.000 0.457 3033 L N 2.694 124.040 121.223 0.204 0.000 2.354 3033 L HA 0.540 4.880 4.340 0.001 0.000 0.269 3033 L C -0.690 176.315 176.870 0.225 0.000 1.005 3033 L CA -0.826 54.157 54.840 0.239 0.000 0.819 3033 L CB 2.340 44.486 42.059 0.145 0.000 1.311 3033 L HN 0.654 nan 8.230 nan 0.000 0.423 3034 E N 3.035 123.389 120.200 0.256 0.000 2.283 3034 E HA 0.408 4.758 4.350 0.001 0.000 0.258 3034 E C -1.549 175.118 176.600 0.111 0.000 0.893 3034 E CA -0.645 55.846 56.400 0.152 0.000 0.798 3034 E CB 2.929 32.687 29.700 0.095 0.000 1.242 3034 E HN 0.220 nan 8.360 nan 0.000 0.414 3035 L N 3.739 125.016 121.223 0.089 0.000 2.313 3035 L HA 0.478 4.819 4.340 0.001 0.000 0.283 3035 L C -1.435 175.395 176.870 -0.067 0.000 1.013 3035 L CA -0.742 54.088 54.840 -0.017 0.000 0.816 3035 L CB 1.605 43.696 42.059 0.054 0.000 1.236 3035 L HN 0.294 nan 8.230 nan 0.000 0.419 3036 V N 5.922 125.751 119.914 -0.142 0.000 2.443 3036 V HA 0.535 4.655 4.120 0.001 0.000 0.293 3036 V C -0.595 175.348 176.094 -0.252 0.000 1.021 3036 V CA -0.661 61.542 62.300 -0.163 0.000 0.848 3036 V CB 1.698 33.456 31.823 -0.109 0.000 0.998 3036 V HN 0.500 nan 8.190 nan 0.000 0.424 3037 V N 3.553 123.232 119.914 -0.391 0.000 2.409 3037 V HA 0.473 4.593 4.120 0.001 0.000 0.291 3037 V C 0.208 176.111 176.094 -0.318 0.000 1.020 3037 V CA -0.578 61.447 62.300 -0.459 0.000 0.848 3037 V CB 1.473 32.752 31.823 -0.906 0.000 0.990 3037 V HN 0.953 nan 8.190 nan 0.000 0.430 3038 D N 4.157 124.480 120.400 -0.129 0.000 2.792 3038 D HA -0.216 4.424 4.640 0.001 0.000 0.231 3038 D C 1.346 177.637 176.300 -0.015 0.000 1.160 3038 D CA 1.842 55.835 54.000 -0.011 0.000 0.697 3038 D CB -1.072 39.797 40.800 0.114 0.000 1.070 3038 D HN 1.443 nan 8.370 nan 0.000 0.426 3039 G N -0.901 107.866 108.800 -0.055 0.000 2.195 3039 G HA2 -0.314 3.646 3.960 0.001 0.000 0.246 3039 G HA3 -0.314 3.646 3.960 0.001 0.000 0.246 3039 G C 0.087 174.972 174.900 -0.024 0.000 0.984 3039 G CA 0.106 45.188 45.100 -0.030 0.000 0.633 3039 G HN 0.404 nan 8.290 nan 0.000 0.525 3040 N N 1.160 119.831 118.700 -0.048 0.000 2.426 3040 N HA 0.377 5.117 4.740 0.001 0.000 0.257 3040 N C -0.074 175.419 175.510 -0.029 0.000 1.002 3040 N CA -0.066 52.989 53.050 0.008 0.000 0.942 3040 N CB 1.515 40.087 38.487 0.141 0.000 1.112 3040 N HN 0.664 nan 8.380 nan 0.000 0.499 3041 Q N 1.492 121.302 119.800 0.017 0.000 2.230 3041 Q HA 0.533 4.873 4.340 0.001 0.000 0.248 3041 Q C -1.294 174.747 176.000 0.068 0.000 0.915 3041 Q CA -0.536 55.279 55.803 0.020 0.000 0.900 3041 Q CB 1.052 29.801 28.738 0.018 0.000 1.229 3041 Q HN 0.272 nan 8.270 nan 0.000 0.439 3042 V N 3.723 123.682 119.914 0.076 0.000 2.668 3042 V HA 0.284 4.404 4.120 0.001 0.000 0.304 3042 V C -1.174 174.981 176.094 0.100 0.000 1.071 3042 V CA -0.884 61.478 62.300 0.104 0.000 0.894 3042 V CB 2.126 34.039 31.823 0.151 0.000 1.008 3042 V HN 0.860 nan 8.190 nan 0.000 0.425 3043 D N 2.571 123.025 120.400 0.091 0.000 2.385 3043 D HA 0.907 5.547 4.640 0.001 0.000 0.254 3043 D C -0.063 176.297 176.300 0.101 0.000 1.053 3043 D CA -0.082 53.975 54.000 0.096 0.000 0.992 3043 D CB 2.158 43.002 40.800 0.073 0.000 1.145 3043 D HN 0.867 nan 8.370 nan 0.000 0.523 3044 A N 0.281 123.169 122.820 0.113 0.000 2.594 3044 A HA 0.629 4.949 4.320 0.001 0.000 0.295 3044 A C -1.497 176.153 177.584 0.111 0.000 1.071 3044 A CA -0.598 51.511 52.037 0.122 0.000 0.685 3044 A CB 2.020 21.113 19.000 0.154 0.000 1.285 3044 A HN 0.325 nan 8.150 nan 0.000 0.405 3045 Q N 0.276 120.113 119.800 0.062 0.000 2.315 3045 Q HA 0.613 4.954 4.340 0.001 0.000 0.273 3045 Q C -0.754 175.112 176.000 -0.223 0.000 1.053 3045 Q CA -0.135 55.630 55.803 -0.063 0.000 0.817 3045 Q CB 2.203 30.910 28.738 -0.051 0.000 1.326 3045 Q HN 1.020 nan 8.270 nan 0.000 0.423 3046 S N 3.420 118.770 115.700 -0.584 0.000 2.565 3046 S HA 0.448 4.918 4.470 0.001 0.000 0.274 3046 S C -1.773 172.608 174.600 -0.365 0.000 1.309 3046 S CA -1.231 56.481 58.200 -0.812 0.000 1.043 3046 S CB 0.602 62.900 63.200 -1.503 0.000 0.939 3046 S HN 0.673 nan 8.310 nan 0.000 0.504 3047 P HA -0.002 nan 4.420 nan 0.000 0.217 3047 P C -0.037 177.188 177.300 -0.124 0.000 1.151 3047 P CA 0.543 63.568 63.100 -0.125 0.000 0.828 3047 P CB 0.060 31.720 31.700 -0.067 0.000 0.788 3048 N N -0.273 118.337 118.700 -0.149 0.000 2.419 3048 N HA 0.055 4.795 4.740 0.001 0.000 0.264 3048 N C 0.795 176.221 175.510 -0.139 0.000 1.031 3048 N CA 0.170 53.152 53.050 -0.114 0.000 0.951 3048 N CB 1.035 39.474 38.487 -0.081 0.000 1.101 3048 N HN -0.065 nan 8.380 nan 0.000 0.488 3049 S N 2.744 118.385 115.700 -0.099 0.000 2.486 3049 S HA 0.066 4.536 4.470 0.001 0.000 0.220 3049 S C 1.846 176.408 174.600 -0.063 0.000 1.011 3049 S CA 0.293 58.439 58.200 -0.090 0.000 0.921 3049 S CB 0.064 63.222 63.200 -0.069 0.000 0.785 3049 S HN 0.568 nan 8.310 nan 0.000 0.517 3050 A N 1.878 124.667 122.820 -0.051 0.000 1.933 3050 A HA 0.171 4.491 4.320 0.001 0.000 0.218 3050 A C 1.360 178.927 177.584 -0.028 0.000 1.175 3050 A CA 0.988 53.004 52.037 -0.035 0.000 0.628 3050 A CB -0.652 18.330 19.000 -0.030 0.000 0.814 3050 A HN 0.478 nan 8.150 nan 0.000 0.444 3051 S N -0.293 115.390 115.700 -0.028 0.000 2.457 3051 S HA 0.410 4.881 4.470 0.001 0.000 0.289 3051 S C 0.849 175.450 174.600 0.001 0.000 1.163 3051 S CA 0.103 58.297 58.200 -0.010 0.000 1.078 3051 S CB 1.342 64.541 63.200 -0.001 0.000 0.987 3051 S HN 0.599 nan 8.310 nan 0.000 0.482 3052 T N -1.439 113.123 114.554 0.012 0.000 3.004 3052 T HA 0.276 4.627 4.350 0.001 0.000 0.266 3052 T C 0.453 175.182 174.700 0.048 0.000 0.986 3052 T CA -0.271 61.846 62.100 0.028 0.000 0.902 3052 T CB 0.337 69.212 68.868 0.012 0.000 1.118 3052 T HN 0.384 nan 8.240 nan 0.000 0.522 3053 S N 0.903 116.626 115.700 0.039 0.000 2.500 3053 S HA 0.734 5.204 4.470 0.001 0.000 0.301 3053 S C -0.572 174.052 174.600 0.040 0.000 1.092 3053 S CA -0.608 57.616 58.200 0.039 0.000 1.030 3053 S CB 1.211 64.423 63.200 0.019 0.000 1.031 3053 S HN 0.592 nan 8.310 nan 0.000 0.483 3054 A N 3.829 126.678 122.820 0.048 0.000 2.621 3054 A HA 0.351 4.671 4.320 0.001 0.000 0.329 3054 A C -0.375 177.233 177.584 0.040 0.000 1.458 3054 A CA -0.552 51.512 52.037 0.044 0.000 1.052 3054 A CB -0.166 18.866 19.000 0.053 0.000 1.142 3054 A HN 0.779 nan 8.150 nan 0.000 0.523 3055 D N 3.415 123.830 120.400 0.025 0.000 2.498 3055 D HA 0.125 4.766 4.640 0.001 0.000 0.229 3055 D C 0.788 177.107 176.300 0.032 0.000 1.188 3055 D CA 0.631 54.643 54.000 0.019 0.000 1.028 3055 D CB 0.435 41.239 40.800 0.006 0.000 1.087 3055 D HN 0.630 nan 8.370 nan 0.000 0.510 3056 T N -1.126 113.456 114.554 0.046 0.000 2.937 3056 T HA 0.486 4.836 4.350 0.001 0.000 0.283 3056 T C 0.313 175.040 174.700 0.045 0.000 1.012 3056 T CA -0.916 61.222 62.100 0.065 0.000 0.997 3056 T CB 2.154 71.084 68.868 0.103 0.000 1.136 3056 T HN 0.077 nan 8.240 nan 0.000 0.551 3057 N N 0.287 119.020 118.700 0.054 0.000 2.861 3057 N HA 0.211 4.951 4.740 0.001 0.000 0.203 3057 N C -2.115 173.425 175.510 0.049 0.000 1.339 3057 N CA -0.263 52.809 53.050 0.037 0.000 1.208 3057 N CB 0.211 38.708 38.487 0.017 0.000 1.579 3057 N HN 0.761 nan 8.380 nan 0.000 0.583 3058 D N -0.517 119.923 120.400 0.068 0.000 2.614 3058 D HA 0.581 5.221 4.640 0.001 0.000 0.264 3058 D C -2.663 173.631 176.300 -0.011 0.000 1.092 3058 D CA -1.327 52.697 54.000 0.040 0.000 1.071 3058 D CB 1.578 42.412 40.800 0.056 0.000 1.443 3058 D HN 0.045 nan 8.370 nan 0.000 0.528 3059 P HA 0.207 nan 4.420 nan 0.000 0.274 3059 P C -0.935 176.063 177.300 -0.505 0.000 1.237 3059 P CA -0.441 62.431 63.100 -0.381 0.000 0.793 3059 P CB 0.669 31.954 31.700 -0.691 0.000 0.977 3060 V N 3.279 122.901 119.914 -0.487 0.000 2.318 3060 V HA 0.286 4.406 4.120 0.001 0.000 0.271 3060 V C -0.198 175.673 176.094 -0.372 0.000 1.030 3060 V CA -0.130 61.936 62.300 -0.390 0.000 0.844 3060 V CB -0.771 30.814 31.823 -0.397 0.000 1.015 3060 V HN 0.384 nan 8.190 nan 0.000 0.460 3061 F N 3.610 123.541 119.950 -0.031 0.000 2.385 3061 F HA 0.633 5.160 4.527 0.001 0.000 0.336 3061 F C 0.242 176.071 175.800 0.049 0.000 1.100 3061 F CA -0.654 57.374 58.000 0.046 0.000 1.116 3061 F CB 1.709 40.700 39.000 -0.015 0.000 1.166 3061 F HN 0.157 nan 8.300 nan 0.000 0.511 3062 V N 1.684 121.819 119.914 0.368 0.000 2.531 3062 V HA 0.607 4.728 4.120 0.001 0.000 0.301 3062 V C 0.426 176.650 176.094 0.216 0.000 1.034 3062 V CA -0.301 62.128 62.300 0.214 0.000 0.865 3062 V CB 1.010 33.051 31.823 0.363 0.000 0.995 3062 V HN 1.011 nan 8.190 nan 0.000 0.424 3063 G N 3.130 111.872 108.800 -0.096 0.000 2.225 3063 G HA2 0.121 4.082 3.960 0.001 0.000 0.254 3063 G HA3 0.121 4.082 3.960 0.001 0.000 0.254 3063 G C 0.665 175.642 174.900 0.129 0.000 0.988 3063 G CA 0.116 45.160 45.100 -0.093 0.000 0.625 3063 G HN 2.114 nan 8.290 nan 0.000 0.527 3064 G N -1.345 107.557 108.800 0.170 0.000 2.345 3064 G HA2 0.718 4.678 3.960 0.001 0.000 0.285 3064 G HA3 0.718 4.678 3.960 0.001 0.000 0.285 3064 G C -0.780 174.060 174.900 -0.100 0.000 1.297 3064 G CA 0.002 45.149 45.100 0.078 0.000 0.875 3064 G HN 1.802 nan 8.290 nan 0.000 0.506 3065 F N -2.577 116.967 119.950 -0.678 0.000 2.741 3065 F HA 0.818 5.346 4.527 0.001 0.000 0.313 3065 F C -3.041 172.033 175.800 -1.210 0.000 1.153 3065 F CA -2.407 54.764 58.000 -1.381 0.000 0.931 3065 F CB 0.682 39.049 39.000 -1.054 0.000 1.335 3065 F HN 0.476 nan 8.300 nan 0.000 0.460 3066 P HA 0.233 nan 4.420 nan 0.000 0.265 3066 P C 0.027 177.127 177.300 -0.333 0.000 1.193 3066 P CA 0.232 63.037 63.100 -0.491 0.000 0.765 3066 P CB 0.642 32.170 31.700 -0.287 0.000 0.823 3067 G N 1.807 110.462 108.800 -0.243 0.000 2.380 3067 G HA2 0.333 4.294 3.960 0.001 0.000 0.242 3067 G HA3 0.333 4.294 3.960 0.001 0.000 0.242 3067 G C 1.040 175.887 174.900 -0.088 0.000 1.298 3067 G CA 0.252 45.233 45.100 -0.198 0.000 0.878 3067 G HN 0.872 nan 8.290 nan 0.000 0.542 3068 G N 0.813 109.583 108.800 -0.050 0.000 2.195 3068 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 3068 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 3068 G C 0.474 175.380 174.900 0.009 0.000 0.984 3068 G CA 0.305 45.398 45.100 -0.012 0.000 0.633 3068 G HN 0.723 nan 8.290 nan 0.000 0.525 3069 L N 0.833 122.092 121.223 0.060 0.000 2.375 3069 L HA 0.375 4.715 4.340 0.001 0.000 0.271 3069 L C 0.290 177.089 176.870 -0.117 0.000 1.107 3069 L CA -0.954 53.882 54.840 -0.007 0.000 0.806 3069 L CB 0.665 42.709 42.059 -0.025 0.000 1.146 3069 L HN 0.053 nan 8.230 nan 0.000 0.447 3070 N N 2.295 120.838 118.700 -0.263 0.000 2.529 3070 N HA 0.178 4.918 4.740 0.001 0.000 0.278 3070 N C -0.610 174.474 175.510 -0.710 0.000 1.146 3070 N CA -0.153 52.578 53.050 -0.531 0.000 0.980 3070 N CB 1.239 39.332 38.487 -0.656 0.000 1.124 3070 N HN 0.411 nan 8.380 nan 0.000 0.458 3071 Q N 2.383 121.683 119.800 -0.833 0.000 3.412 3071 Q HA 0.175 4.516 4.340 0.001 0.000 0.219 3071 Q C -0.031 175.653 176.000 -0.527 0.000 0.913 3071 Q CA -0.221 55.156 55.803 -0.710 0.000 0.722 3071 Q CB 0.103 28.281 28.738 -0.933 0.000 1.385 3071 Q HN 0.574 nan 8.270 nan 0.000 0.461 3072 F N -0.525 119.324 119.950 -0.168 0.000 2.664 3072 F HA -0.034 4.493 4.527 0.001 0.000 0.297 3072 F C 1.855 177.558 175.800 -0.162 0.000 1.164 3072 F CA 0.927 58.844 58.000 -0.138 0.000 1.472 3072 F CB 0.404 39.347 39.000 -0.095 0.000 1.108 3072 F HN 0.468 nan 8.300 nan 0.000 0.596 3073 G N -0.337 108.426 108.800 -0.061 0.000 3.324 3073 G HA2 0.431 4.391 3.960 0.001 0.000 0.251 3073 G HA3 0.431 4.391 3.960 0.001 0.000 0.251 3073 G C 0.040 174.854 174.900 -0.142 0.000 1.072 3073 G CA -0.071 44.982 45.100 -0.079 0.000 0.787 3073 G HN 0.133 nan 8.290 nan 0.000 0.537 3074 L N -0.198 120.894 121.223 -0.220 0.000 2.350 3074 L HA 0.519 4.859 4.340 0.001 0.000 0.260 3074 L C 0.931 177.665 176.870 -0.227 0.000 1.015 3074 L CA -0.716 54.008 54.840 -0.192 0.000 0.821 3074 L CB 2.587 44.577 42.059 -0.115 0.000 1.370 3074 L HN 0.045 nan 8.230 nan 0.000 0.416 3075 T N -4.251 110.207 114.554 -0.160 0.000 3.111 3075 T HA 0.171 4.521 4.350 0.001 0.000 0.284 3075 T C 0.162 174.853 174.700 -0.015 0.000 0.983 3075 T CA -0.186 61.851 62.100 -0.104 0.000 0.900 3075 T CB 0.338 69.135 68.868 -0.118 0.000 1.132 3075 T HN 0.514 nan 8.240 nan 0.000 0.531 3076 T N 1.516 116.084 114.554 0.023 0.000 2.883 3076 T HA 0.498 4.848 4.350 0.001 0.000 0.301 3076 T C -0.211 174.542 174.700 0.088 0.000 1.158 3076 T CA -0.511 61.615 62.100 0.043 0.000 1.007 3076 T CB 1.694 70.588 68.868 0.043 0.000 1.186 3076 T HN 0.405 nan 8.240 nan 0.000 0.499 3077 N N 2.488 121.204 118.700 0.026 0.000 2.159 3077 N HA 0.241 4.982 4.740 0.001 0.000 0.217 3077 N C 0.054 175.489 175.510 -0.124 0.000 1.223 3077 N CA -0.389 52.615 53.050 -0.077 0.000 0.896 3077 N CB 0.325 38.694 38.487 -0.197 0.000 1.064 3077 N HN 0.441 nan 8.380 nan 0.000 0.518 3078 I N 2.239 122.783 120.570 -0.043 0.000 2.683 3078 I HA 0.006 4.177 4.170 0.001 0.000 0.286 3078 I C 0.462 176.575 176.117 -0.006 0.000 1.175 3078 I CA -0.103 61.180 61.300 -0.030 0.000 1.429 3078 I CB 0.515 38.514 38.000 -0.002 0.000 1.371 3078 I HN 0.088 nan 8.210 nan 0.000 0.569 3079 R N 5.247 125.743 120.500 -0.007 0.000 2.340 3079 R HA 0.244 4.585 4.340 0.001 0.000 0.300 3079 R C -0.412 175.929 176.300 0.070 0.000 1.069 3079 R CA -0.643 55.482 56.100 0.041 0.000 0.984 3079 R CB 0.702 31.029 30.300 0.045 0.000 1.003 3079 R HN 0.378 nan 8.270 nan 0.000 0.459 3080 F N 2.891 122.793 119.950 -0.079 0.000 2.529 3080 F HA 0.074 4.601 4.527 0.000 0.000 0.365 3080 F C 0.369 176.110 175.800 -0.098 0.000 1.102 3080 F CA 0.211 58.134 58.000 -0.128 0.000 1.271 3080 F CB 0.471 39.303 39.000 -0.280 0.000 1.120 3080 F HN 0.340 nan 8.300 nan 0.000 0.579 3081 R N 4.709 124.683 120.500 -0.878 0.000 2.473 3081 R HA 0.616 4.957 4.340 0.001 0.000 0.303 3081 R C -0.547 175.130 176.300 -1.038 0.000 1.002 3081 R CA -0.005 55.666 56.100 -0.715 0.000 0.884 3081 R CB 0.817 30.910 30.300 -0.345 0.000 1.173 3081 R HN 0.987 nan 8.270 nan 0.000 0.464 3082 G N 1.618 109.890 108.800 -0.880 0.000 2.512 3082 G HA2 0.196 4.156 3.960 0.001 0.000 0.181 3082 G HA3 0.196 4.156 3.960 0.001 0.000 0.181 3082 G C -1.829 173.133 174.900 0.103 0.000 1.173 3082 G CA -0.068 44.779 45.100 -0.422 0.000 0.988 3082 G HN 0.664 nan 8.290 nan 0.000 0.485 3083 c N 0.136 118.921 118.600 0.309 0.000 2.686 3083 c HA 0.865 5.435 4.570 0.001 0.000 0.318 3083 c C -0.780 173.625 174.090 0.525 0.000 1.160 3083 c CA -0.546 56.037 56.329 0.423 0.000 1.396 3083 c CB 0.048 42.687 42.510 0.216 0.000 1.924 3083 c HN 0.641 nan 8.230 nan 0.000 0.471 3084 I N 5.626 126.565 120.570 0.614 0.000 2.608 3084 I HA 0.678 4.848 4.170 0.001 0.000 0.295 3084 I C -0.398 176.069 176.117 0.583 0.000 1.049 3084 I CA -0.551 61.103 61.300 0.590 0.000 1.063 3084 I CB 1.876 40.053 38.000 0.295 0.000 1.248 3084 I HN 0.750 nan 8.210 nan 0.000 0.424 3085 R N 3.240 124.071 120.500 0.551 0.000 2.740 3085 R HA 0.433 4.774 4.340 0.001 0.000 0.273 3085 R C -0.858 175.598 176.300 0.260 0.000 0.998 3085 R CA -0.327 55.962 56.100 0.314 0.000 0.900 3085 R CB 2.005 32.322 30.300 0.029 0.000 1.223 3085 R HN 0.672 nan 8.270 nan 0.000 0.466 3086 S N 0.837 116.651 115.700 0.189 0.000 3.628 3086 S HA -0.197 4.273 4.470 0.001 0.000 0.373 3086 S C -0.086 174.627 174.600 0.189 0.000 0.968 3086 S CA 0.745 59.031 58.200 0.143 0.000 1.215 3086 S CB -1.458 61.782 63.200 0.067 0.000 0.912 3086 S HN 0.521 nan 8.310 nan 0.000 0.495 3087 L N 1.758 123.111 121.223 0.216 0.000 2.349 3087 L HA 0.635 4.975 4.340 0.001 0.000 0.275 3087 L C 0.132 177.045 176.870 0.072 0.000 1.115 3087 L CA 0.655 55.603 54.840 0.179 0.000 0.820 3087 L CB 0.505 42.652 42.059 0.146 0.000 1.135 3087 L HN 0.382 nan 8.230 nan 0.000 0.445 3088 K N 4.311 124.751 120.400 0.068 0.000 2.562 3088 K HA 0.713 5.033 4.320 0.001 0.000 0.267 3088 K C -1.922 174.695 176.600 0.028 0.000 0.938 3088 K CA -0.867 55.438 56.287 0.029 0.000 0.840 3088 K CB 1.405 33.928 32.500 0.038 0.000 1.390 3088 K HN 0.344 nan 8.250 nan 0.000 0.428 3089 L N 1.346 122.583 121.223 0.024 0.000 2.381 3089 L HA 0.464 4.804 4.340 0.001 0.000 0.274 3089 L C -0.938 176.002 176.870 0.117 0.000 0.988 3089 L CA -0.307 54.569 54.840 0.060 0.000 0.824 3089 L CB 2.345 44.407 42.059 0.005 0.000 1.263 3089 L HN 0.759 nan 8.230 nan 0.000 0.410 3090 T N 2.030 116.652 114.554 0.112 0.000 2.791 3090 T HA 0.394 4.744 4.350 0.001 0.000 0.288 3090 T C -0.210 174.555 174.700 0.109 0.000 0.999 3090 T CA -0.777 61.380 62.100 0.095 0.000 0.952 3090 T CB 0.870 69.774 68.868 0.059 0.000 0.938 3090 T HN 0.307 nan 8.240 nan 0.000 0.444 3091 K N 2.799 123.254 120.400 0.092 0.000 2.267 3091 K HA 0.494 4.814 4.320 0.001 0.000 0.282 3091 K C 1.372 177.988 176.600 0.028 0.000 1.078 3091 K CA -0.062 56.258 56.287 0.054 0.000 0.903 3091 K CB 0.898 33.382 32.500 -0.028 0.000 1.111 3091 K HN 0.851 nan 8.250 nan 0.000 0.475 3092 G N 2.571 111.393 108.800 0.036 0.000 2.793 3092 G HA2 -0.443 3.517 3.960 0.001 0.000 0.334 3092 G HA3 -0.443 3.517 3.960 0.001 0.000 0.334 3092 G C 0.804 175.718 174.900 0.023 0.000 1.186 3092 G CA 1.151 46.266 45.100 0.026 0.000 0.960 3092 G HN 0.645 nan 8.290 nan 0.000 0.562 3093 T N -0.822 113.740 114.554 0.014 0.000 3.145 3093 T HA 0.615 4.965 4.350 0.001 0.000 0.281 3093 T C 1.055 175.760 174.700 0.010 0.000 1.003 3093 T CA 1.062 63.169 62.100 0.012 0.000 0.901 3093 T CB 0.679 69.552 68.868 0.009 0.000 1.112 3093 T HN 1.600 nan 8.240 nan 0.000 0.535 3094 G N 1.039 109.845 108.800 0.009 0.000 2.580 3094 G HA2 0.480 4.441 3.960 0.001 0.000 0.278 3094 G HA3 0.480 4.441 3.960 0.001 0.000 0.278 3094 G C -0.495 174.414 174.900 0.015 0.000 1.212 3094 G CA -0.925 44.179 45.100 0.007 0.000 0.939 3094 G HN 0.353 nan 8.290 nan 0.000 0.513 3095 K N 0.787 121.195 120.400 0.013 0.000 2.382 3095 K HA 0.167 4.488 4.320 0.001 0.000 0.275 3095 K C -2.065 174.550 176.600 0.026 0.000 1.009 3095 K CA -0.867 55.429 56.287 0.016 0.000 0.970 3095 K CB 0.626 33.132 32.500 0.011 0.000 0.934 3095 K HN 0.208 nan 8.250 nan 0.000 0.479 3096 P HA -0.049 nan 4.420 nan 0.000 0.267 3096 P C -0.841 176.480 177.300 0.034 0.000 1.200 3096 P CA -0.013 63.109 63.100 0.035 0.000 0.772 3096 P CB 0.440 32.156 31.700 0.027 0.000 0.855 3097 L N 3.141 124.392 121.223 0.045 0.000 2.272 3097 L HA 0.187 4.527 4.340 0.001 0.000 0.284 3097 L C 0.060 176.932 176.870 0.003 0.000 1.045 3097 L CA -0.558 54.303 54.840 0.034 0.000 0.842 3097 L CB 0.275 42.379 42.059 0.074 0.000 1.224 3097 L HN 0.284 nan 8.230 nan 0.000 0.430 3098 E N 4.623 124.820 120.200 -0.006 0.000 2.217 3098 E HA 0.104 4.454 4.350 0.001 0.000 0.279 3098 E C -0.497 176.068 176.600 -0.059 0.000 1.068 3098 E CA -0.198 56.192 56.400 -0.017 0.000 0.882 3098 E CB 1.617 31.314 29.700 -0.005 0.000 1.039 3098 E HN 0.318 nan 8.360 nan 0.000 0.418 3099 V N 4.458 124.310 119.914 -0.103 0.000 2.405 3099 V HA 0.038 4.158 4.120 0.001 0.000 0.264 3099 V C 0.725 176.663 176.094 -0.259 0.000 1.048 3099 V CA -0.327 61.829 62.300 -0.241 0.000 0.966 3099 V CB -0.034 31.551 31.823 -0.396 0.000 1.015 3099 V HN 0.536 nan 8.190 nan 0.000 0.477 3100 N N 3.709 122.287 118.700 -0.202 0.000 2.462 3100 N HA 0.287 5.027 4.740 0.001 0.000 0.242 3100 N C 0.582 176.018 175.510 -0.122 0.000 1.010 3100 N CA -0.554 52.442 53.050 -0.090 0.000 0.939 3100 N CB 0.452 38.920 38.487 -0.032 0.000 1.127 3100 N HN 0.534 nan 8.380 nan 0.000 0.509 3101 F N 2.392 122.360 119.950 0.030 0.000 2.546 3101 F HA -0.021 4.507 4.527 0.001 0.000 0.298 3101 F C 2.299 178.099 175.800 0.001 0.000 1.120 3101 F CA 0.444 58.455 58.000 0.019 0.000 1.456 3101 F CB 0.162 39.172 39.000 0.016 0.000 1.088 3101 F HN 0.622 nan 8.300 nan 0.000 0.572 3102 A N -0.442 122.466 122.820 0.147 0.000 2.167 3102 A HA -0.027 4.293 4.320 0.001 0.000 0.214 3102 A C 1.657 179.270 177.584 0.049 0.000 1.151 3102 A CA 0.781 52.869 52.037 0.085 0.000 0.735 3102 A CB -0.297 18.742 19.000 0.066 0.000 0.802 3102 A HN 0.307 nan 8.150 nan 0.000 0.467 3103 K N -0.216 120.202 120.400 0.030 0.000 2.564 3103 K HA 0.410 4.731 4.320 0.001 0.000 0.205 3103 K C 0.120 176.719 176.600 -0.002 0.000 1.053 3103 K CA 0.033 56.325 56.287 0.008 0.000 1.072 3103 K CB 0.892 33.389 32.500 -0.005 0.000 0.822 3103 K HN 0.350 nan 8.250 nan 0.000 0.497 3104 A N 0.847 123.677 122.820 0.017 0.000 2.386 3104 A HA 0.167 4.488 4.320 0.001 0.000 0.248 3104 A C 1.295 178.897 177.584 0.030 0.000 1.082 3104 A CA -0.227 51.820 52.037 0.018 0.000 0.789 3104 A CB 0.233 19.290 19.000 0.096 0.000 1.025 3104 A HN 0.317 nan 8.150 nan 0.000 0.490 3105 L N -0.142 121.097 121.223 0.026 0.000 2.046 3105 L HA -0.083 4.257 4.340 0.001 0.000 0.208 3105 L C 0.798 177.701 176.870 0.056 0.000 1.077 3105 L CA 1.447 56.308 54.840 0.035 0.000 0.747 3105 L CB -0.318 41.759 42.059 0.030 0.000 0.896 3105 L HN 0.771 nan 8.230 nan 0.000 0.432 3106 E N -1.055 119.194 120.200 0.082 0.000 2.390 3106 E HA 0.633 4.983 4.350 0.001 0.000 0.277 3106 E C -1.364 175.269 176.600 0.054 0.000 0.939 3106 E CA -0.572 55.870 56.400 0.071 0.000 0.769 3106 E CB 2.753 32.520 29.700 0.111 0.000 1.251 3106 E HN -0.056 nan 8.360 nan 0.000 0.450 3107 L N 1.591 122.799 121.223 -0.025 0.000 2.464 3107 L HA 0.575 4.916 4.340 0.001 0.000 0.266 3107 L C -0.833 175.926 176.870 -0.185 0.000 0.965 3107 L CA -0.627 54.165 54.840 -0.081 0.000 0.833 3107 L CB 2.101 44.132 42.059 -0.048 0.000 1.296 3107 L HN 0.306 nan 8.230 nan 0.000 0.405 3108 R N 1.770 122.092 120.500 -0.297 0.000 2.483 3108 R HA 0.437 4.778 4.340 0.001 0.000 0.303 3108 R C 0.365 176.529 176.300 -0.228 0.000 0.987 3108 R CA -0.344 55.563 56.100 -0.322 0.000 0.881 3108 R CB 1.940 31.889 30.300 -0.585 0.000 1.177 3108 R HN 0.909 nan 8.270 nan 0.000 0.451 3109 G N 1.693 110.398 108.800 -0.158 0.000 2.305 3109 G HA2 -0.246 3.715 3.960 0.001 0.000 0.287 3109 G HA3 -0.246 3.715 3.960 0.001 0.000 0.287 3109 G C -0.227 174.562 174.900 -0.184 0.000 1.036 3109 G CA 0.324 45.349 45.100 -0.125 0.000 0.887 3109 G HN 0.358 nan 8.290 nan 0.000 0.505 3110 V N -0.413 119.363 119.914 -0.230 0.000 2.588 3110 V HA 0.524 4.644 4.120 0.001 0.000 0.304 3110 V C 0.245 176.192 176.094 -0.245 0.000 1.042 3110 V CA -0.657 61.405 62.300 -0.398 0.000 0.877 3110 V CB 2.071 33.581 31.823 -0.521 0.000 0.996 3110 V HN 0.400 nan 8.190 nan 0.000 0.425 3111 Q N 5.471 125.146 119.800 -0.209 0.000 2.509 3111 Q HA 0.322 4.662 4.340 0.001 0.000 0.236 3111 Q C -1.919 174.031 176.000 -0.083 0.000 1.073 3111 Q CA -1.856 53.911 55.803 -0.060 0.000 0.867 3111 Q CB 1.816 30.608 28.738 0.090 0.000 1.181 3111 Q HN 0.477 nan 8.270 nan 0.000 0.526 3112 P HA -0.249 nan 4.420 nan 0.000 0.217 3112 P C 0.749 178.078 177.300 0.048 0.000 1.158 3112 P CA 1.219 64.315 63.100 -0.007 0.000 0.887 3112 P CB 0.329 32.050 31.700 0.035 0.000 0.792 3113 V N -2.072 117.868 119.914 0.044 0.000 3.471 3113 V HA 0.084 4.204 4.120 0.001 0.000 0.258 3113 V C 1.004 177.136 176.094 0.064 0.000 1.192 3113 V CA 1.133 63.468 62.300 0.058 0.000 1.116 3113 V CB -0.299 31.550 31.823 0.042 0.000 0.792 3113 V HN 0.222 nan 8.190 nan 0.000 0.459 3114 S N -1.830 113.906 115.700 0.061 0.000 2.570 3114 S HA 0.585 5.056 4.470 0.001 0.000 0.270 3114 S C -1.146 173.500 174.600 0.077 0.000 1.149 3114 S CA -0.736 57.504 58.200 0.068 0.000 0.837 3114 S CB 1.896 65.116 63.200 0.033 0.000 1.124 3114 S HN 0.049 nan 8.310 nan 0.000 0.465 3115 c N 2.171 120.823 118.600 0.086 0.000 2.455 3115 c HA 0.793 5.364 4.570 0.001 0.000 0.320 3115 c C -2.140 171.913 174.090 -0.062 0.000 1.226 3115 c CA -0.885 55.472 56.329 0.048 0.000 1.569 3115 c CB 1.009 43.646 42.510 0.212 0.000 2.200 3115 c HN 0.852 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 62.973 63.100 -0.211 0.000 0.800 3116 P CB 0.000 31.479 31.700 -0.368 0.000 0.726