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 1hkn_1_C DATA FIRST_RESID 3009 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 3009 K HA 0.000 nan 4.320 nan 0.000 0.191 3009 K C 0.000 176.605 176.600 0.009 0.000 0.988 3009 K CA 0.000 56.298 56.287 0.018 0.000 0.838 3009 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3010 K N 2.703 123.108 120.400 0.007 0.000 2.218 3010 K HA 0.301 4.621 4.320 0.000 0.000 0.276 3010 K C -2.205 174.392 176.600 -0.006 0.000 1.022 3010 K CA -1.669 54.616 56.287 -0.003 0.000 0.946 3010 K CB 0.813 33.312 32.500 -0.003 0.000 1.000 3010 K HN 0.384 nan 8.250 nan 0.000 0.468 3011 P HA 0.005 nan 4.420 nan 0.000 0.271 3011 P C -1.169 176.118 177.300 -0.022 0.000 1.244 3011 P CA -0.018 63.066 63.100 -0.027 0.000 0.793 3011 P CB 0.588 32.263 31.700 -0.042 0.000 0.984 3012 K N -0.345 120.041 120.400 -0.022 0.000 2.579 3012 K HA 0.546 4.867 4.320 0.000 0.000 0.284 3012 K C -1.093 175.505 176.600 -0.003 0.000 0.990 3012 K CA -1.064 55.219 56.287 -0.008 0.000 0.880 3012 K CB 0.900 33.413 32.500 0.022 0.000 1.488 3012 K HN 0.216 nan 8.250 nan 0.000 0.425 3013 L N 1.263 122.499 121.223 0.020 0.000 2.360 3013 L HA 0.456 4.797 4.340 0.000 0.000 0.271 3013 L C -0.750 176.245 176.870 0.208 0.000 1.057 3013 L CA -1.408 53.478 54.840 0.077 0.000 0.803 3013 L CB 0.870 42.924 42.059 -0.009 0.000 1.207 3013 L HN 0.425 nan 8.230 nan 0.000 0.445 3014 L N 2.618 124.015 121.223 0.289 0.000 2.318 3014 L HA 0.332 4.672 4.340 0.000 0.000 0.277 3014 L C -0.718 176.500 176.870 0.580 0.000 1.008 3014 L CA -0.084 54.970 54.840 0.357 0.000 0.846 3014 L CB 0.894 43.031 42.059 0.130 0.000 1.220 3014 L HN 0.276 nan 8.230 nan 0.000 0.423 3015 Y N 3.476 124.014 120.300 0.397 0.000 2.350 3015 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 3015 Y C -0.007 175.970 175.900 0.129 0.000 1.006 3015 Y CA -0.458 57.770 58.100 0.213 0.000 1.166 3015 Y CB 1.074 39.597 38.460 0.105 0.000 1.168 3015 Y HN 0.648 nan 8.280 nan 0.000 0.502 3016 C N 6.496 125.510 119.300 -0.477 0.000 2.325 3016 C HA 0.280 4.740 4.460 0.000 0.000 0.347 3016 C C 1.505 176.042 174.990 -0.755 0.000 1.263 3016 C CA 0.265 58.852 59.018 -0.719 0.000 1.806 3016 C CB -1.097 26.245 27.740 -0.663 0.000 2.405 3016 C HN 1.039 nan 8.230 nan 0.000 0.537 3017 S N 4.291 119.724 115.700 -0.445 0.000 2.481 3017 S HA -0.131 4.339 4.470 0.000 0.000 0.231 3017 S C 1.623 176.042 174.600 -0.302 0.000 0.996 3017 S CA 1.167 59.178 58.200 -0.315 0.000 0.942 3017 S CB -0.431 62.656 63.200 -0.188 0.000 0.768 3017 S HN 0.873 nan 8.310 nan 0.000 0.520 3018 N N 2.863 121.372 118.700 -0.318 0.000 2.007 3018 N HA -0.064 4.676 4.740 0.000 0.000 0.197 3018 N C 1.551 176.969 175.510 -0.152 0.000 1.050 3018 N CA 2.146 55.066 53.050 -0.216 0.000 0.856 3018 N CB -0.969 37.400 38.487 -0.196 0.000 1.050 3018 N HN 0.553 nan 8.380 nan 0.000 0.423 3019 G N -2.949 105.783 108.800 -0.114 0.000 3.228 3019 G HA2 0.365 4.326 3.960 0.000 0.000 0.245 3019 G HA3 0.365 4.326 3.960 0.000 0.000 0.245 3019 G C 0.407 175.077 174.900 -0.383 0.000 1.051 3019 G CA 0.288 45.350 45.100 -0.063 0.000 0.809 3019 G HN 0.645 nan 8.290 nan 0.000 0.531 3020 G N 0.387 108.883 108.800 -0.506 0.000 2.341 3020 G HA2 -0.187 3.773 3.960 0.000 0.000 0.278 3020 G HA3 -0.187 3.773 3.960 0.000 0.000 0.278 3020 G C -0.346 174.002 174.900 -0.921 0.000 1.111 3020 G CA 0.014 44.660 45.100 -0.758 0.000 0.982 3020 G HN 0.741 nan 8.290 nan 0.000 0.502 3021 H N -1.433 117.236 119.070 -0.669 0.000 2.622 3021 H HA 0.691 5.247 4.556 0.000 0.000 0.363 3021 H C -0.213 174.882 175.328 -0.388 0.000 1.151 3021 H CA -0.889 54.907 56.048 -0.421 0.000 1.184 3021 H CB 0.990 30.652 29.762 -0.167 0.000 1.643 3021 H HN 0.136 nan 8.280 nan 0.000 0.531 3022 F N 1.494 121.585 119.950 0.234 0.000 2.410 3022 F HA 0.152 4.679 4.527 0.000 0.000 0.348 3022 F C 0.198 176.117 175.800 0.198 0.000 1.106 3022 F CA -0.863 57.280 58.000 0.237 0.000 1.163 3022 F CB 0.506 39.627 39.000 0.201 0.000 1.129 3022 F HN 0.290 nan 8.300 nan 0.000 0.516 3023 L N 4.839 126.279 121.223 0.363 0.000 2.513 3023 L HA 0.204 4.544 4.340 0.000 0.000 0.272 3023 L C 0.025 176.983 176.870 0.147 0.000 1.187 3023 L CA 0.373 55.335 54.840 0.203 0.000 0.895 3023 L CB 0.014 42.092 42.059 0.031 0.000 1.147 3023 L HN 0.701 nan 8.230 nan 0.000 0.483 3024 R N 5.588 126.155 120.500 0.111 0.000 2.561 3024 R HA 0.583 4.923 4.340 0.000 0.000 0.297 3024 R C -1.385 174.947 176.300 0.053 0.000 0.969 3024 R CA -0.628 55.534 56.100 0.103 0.000 0.879 3024 R CB 0.979 31.359 30.300 0.134 0.000 1.178 3024 R HN 0.752 nan 8.270 nan 0.000 0.445 3025 I N 6.717 127.318 120.570 0.052 0.000 2.388 3025 I HA 0.212 4.382 4.170 0.000 0.000 0.281 3025 I C -0.048 176.070 176.117 0.002 0.000 1.046 3025 I CA -0.591 60.720 61.300 0.019 0.000 1.187 3025 I CB 1.157 39.157 38.000 -0.000 0.000 1.351 3025 I HN 0.464 nan 8.210 nan 0.000 0.472 3026 L N 7.665 128.850 121.223 -0.064 0.000 2.467 3026 L HA 0.172 4.513 4.340 0.000 0.000 0.270 3026 L C -0.863 175.914 176.870 -0.156 0.000 1.205 3026 L CA -1.206 53.498 54.840 -0.225 0.000 0.828 3026 L CB 0.400 42.354 42.059 -0.176 0.000 1.101 3026 L HN 0.353 nan 8.230 nan 0.000 0.479 3027 P HA -0.156 nan 4.420 nan 0.000 0.225 3027 P C 0.481 177.766 177.300 -0.025 0.000 1.148 3027 P CA 0.993 64.050 63.100 -0.070 0.000 0.779 3027 P CB -0.033 31.636 31.700 -0.052 0.000 0.780 3028 D N -1.072 119.305 120.400 -0.038 0.000 2.349 3028 D HA 0.038 4.678 4.640 0.000 0.000 0.224 3028 D C 1.483 177.801 176.300 0.030 0.000 1.029 3028 D CA 0.740 54.738 54.000 -0.003 0.000 0.879 3028 D CB -0.814 39.978 40.800 -0.014 0.000 0.906 3028 D HN 0.268 nan 8.370 nan 0.000 0.528 3029 G N -0.595 108.232 108.800 0.045 0.000 2.194 3029 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 3029 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 3029 G C 0.377 175.343 174.900 0.110 0.000 0.987 3029 G CA 0.170 45.337 45.100 0.112 0.000 0.635 3029 G HN 0.439 nan 8.290 nan 0.000 0.520 3030 T N 1.206 115.790 114.554 0.050 0.000 2.870 3030 T HA 0.483 4.833 4.350 0.000 0.000 0.300 3030 T C 0.241 174.962 174.700 0.034 0.000 0.989 3030 T CA 0.205 62.329 62.100 0.041 0.000 1.139 3030 T CB 2.167 71.040 68.868 0.008 0.000 0.920 3030 T HN 0.476 nan 8.240 nan 0.000 0.537 3031 V N 5.287 125.228 119.914 0.045 0.000 2.448 3031 V HA 0.572 4.692 4.120 0.000 0.000 0.295 3031 V C -0.265 175.841 176.094 0.020 0.000 1.025 3031 V CA -0.689 61.628 62.300 0.029 0.000 0.859 3031 V CB 1.705 33.545 31.823 0.028 0.000 0.988 3031 V HN 1.088 nan 8.190 nan 0.000 0.431 3032 D N 3.280 123.690 120.400 0.016 0.000 3.309 3032 D HA 0.618 5.258 4.640 0.000 0.000 0.335 3032 D C -0.185 176.124 176.300 0.014 0.000 1.393 3032 D CA -0.178 53.819 54.000 -0.005 0.000 0.963 3032 D CB 1.467 42.254 40.800 -0.021 0.000 1.431 3032 D HN 0.703 nan 8.370 nan 0.000 0.583 3033 G N -1.794 106.983 108.800 -0.038 0.000 2.574 3033 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 3033 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 3033 G C -1.348 173.623 174.900 0.119 0.000 1.298 3033 G CA -0.408 44.714 45.100 0.037 0.000 0.952 3033 G HN 0.573 nan 8.290 nan 0.000 0.477 3034 T N -1.041 113.682 114.554 0.283 0.000 2.868 3034 T HA 0.468 4.818 4.350 0.000 0.000 0.306 3034 T C 0.310 175.216 174.700 0.343 0.000 1.224 3034 T CA -0.703 61.584 62.100 0.311 0.000 1.012 3034 T CB 1.655 70.670 68.868 0.245 0.000 1.221 3034 T HN 0.329 nan 8.240 nan 0.000 0.499 3035 R N 1.086 121.740 120.500 0.257 0.000 2.334 3035 R HA 0.152 4.492 4.340 0.000 0.000 0.212 3035 R C -0.293 176.214 176.300 0.344 0.000 0.897 3035 R CA -0.153 56.074 56.100 0.211 0.000 1.056 3035 R CB 0.039 30.379 30.300 0.066 0.000 1.046 3035 R HN 0.541 nan 8.270 nan 0.000 0.513 3036 D N 1.250 121.820 120.400 0.284 0.000 2.374 3036 D HA 0.059 4.699 4.640 0.000 0.000 0.240 3036 D C 0.829 177.210 176.300 0.134 0.000 1.229 3036 D CA -0.070 54.043 54.000 0.188 0.000 0.895 3036 D CB 0.673 41.549 40.800 0.127 0.000 1.046 3036 D HN -0.189 nan 8.370 nan 0.000 0.498 3037 R N 1.185 121.726 120.500 0.069 0.000 2.241 3037 R HA -0.083 4.258 4.340 0.000 0.000 0.224 3037 R C 1.842 178.071 176.300 -0.119 0.000 1.101 3037 R CA 1.226 57.236 56.100 -0.150 0.000 0.995 3037 R CB 0.086 30.305 30.300 -0.136 0.000 0.870 3037 R HN 0.412 nan 8.270 nan 0.000 0.463 3038 S N -0.616 115.058 115.700 -0.042 0.000 2.575 3038 S HA 0.010 4.481 4.470 0.000 0.000 0.215 3038 S C 0.452 175.026 174.600 -0.042 0.000 0.966 3038 S CA -0.463 57.710 58.200 -0.045 0.000 0.911 3038 S CB 0.110 63.299 63.200 -0.019 0.000 0.780 3038 S HN 0.117 nan 8.310 nan 0.000 0.514 3039 D N 1.709 122.098 120.400 -0.019 0.000 2.458 3039 D HA 0.020 4.661 4.640 0.000 0.000 0.243 3039 D C 0.508 176.750 176.300 -0.097 0.000 1.146 3039 D CA 0.114 54.115 54.000 0.002 0.000 0.877 3039 D CB 0.839 41.692 40.800 0.087 0.000 1.176 3039 D HN 0.213 nan 8.370 nan 0.000 0.461 3040 Q N 2.282 121.945 119.800 -0.229 0.000 2.482 3040 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 3040 Q C 0.312 175.975 176.000 -0.562 0.000 0.961 3040 Q CA 0.779 56.329 55.803 -0.421 0.000 0.945 3040 Q CB -0.030 28.395 28.738 -0.522 0.000 1.012 3040 Q HN 0.578 nan 8.270 nan 0.000 0.515 3041 H N -0.684 118.379 119.070 -0.011 0.000 2.486 3041 H HA 0.202 4.758 4.556 0.000 0.000 0.284 3041 H C 1.486 176.810 175.328 -0.007 0.000 1.103 3041 H CA -0.072 55.969 56.048 -0.011 0.000 1.089 3041 H CB 0.090 29.853 29.762 0.002 0.000 1.603 3041 H HN 0.193 nan 8.280 nan 0.000 0.557 3042 I N -2.632 117.955 120.570 0.028 0.000 4.070 3042 I HA 0.217 4.387 4.170 0.000 0.000 0.328 3042 I C -0.315 175.787 176.117 -0.026 0.000 1.298 3042 I CA -0.312 61.008 61.300 0.033 0.000 1.173 3042 I CB 0.348 38.372 38.000 0.041 0.000 1.051 3042 I HN -0.115 nan 8.210 nan 0.000 0.409 3043 Q N 3.101 122.863 119.800 -0.064 0.000 2.296 3043 Q HA 0.578 4.919 4.340 0.000 0.000 0.263 3043 Q C -0.946 175.016 176.000 -0.064 0.000 1.026 3043 Q CA 0.615 56.374 55.803 -0.074 0.000 0.912 3043 Q CB 1.341 30.025 28.738 -0.090 0.000 1.198 3043 Q HN 0.441 nan 8.270 nan 0.000 0.407 3044 L N 1.955 123.142 121.223 -0.059 0.000 2.346 3044 L HA 0.522 4.862 4.340 0.000 0.000 0.274 3044 L C -0.351 176.481 176.870 -0.065 0.000 1.007 3044 L CA -1.250 53.545 54.840 -0.074 0.000 0.818 3044 L CB 1.879 43.884 42.059 -0.091 0.000 1.284 3044 L HN 0.422 nan 8.230 nan 0.000 0.424 3045 Q N 2.639 122.393 119.800 -0.076 0.000 2.347 3045 Q HA 0.546 4.886 4.340 0.000 0.000 0.262 3045 Q C -1.618 174.365 176.000 -0.028 0.000 0.980 3045 Q CA -0.316 55.457 55.803 -0.049 0.000 0.867 3045 Q CB 1.476 30.177 28.738 -0.061 0.000 1.242 3045 Q HN 0.430 nan 8.270 nan 0.000 0.453 3046 L N 2.952 124.179 121.223 0.006 0.000 2.295 3046 L HA 0.632 4.972 4.340 0.000 0.000 0.285 3046 L C -0.485 176.436 176.870 0.086 0.000 1.035 3046 L CA 0.028 54.897 54.840 0.047 0.000 0.806 3046 L CB 1.812 43.902 42.059 0.051 0.000 1.214 3046 L HN 0.794 nan 8.230 nan 0.000 0.426 3047 S N 1.625 117.410 115.700 0.143 0.000 2.532 3047 S HA 0.865 5.335 4.470 0.000 0.000 0.299 3047 S C -0.451 174.254 174.600 0.175 0.000 1.105 3047 S CA -0.825 57.468 58.200 0.157 0.000 1.018 3047 S CB 1.785 65.096 63.200 0.185 0.000 1.021 3047 S HN 0.716 nan 8.310 nan 0.000 0.483 3048 A N 1.995 124.889 122.820 0.123 0.000 2.343 3048 A HA 0.400 4.720 4.320 0.000 0.000 0.305 3048 A C 0.991 178.626 177.584 0.084 0.000 1.308 3048 A CA -0.553 51.538 52.037 0.090 0.000 0.949 3048 A CB -0.070 18.971 19.000 0.070 0.000 1.148 3048 A HN 1.060 nan 8.150 nan 0.000 0.545 3049 E N 2.234 122.466 120.200 0.052 0.000 2.106 3049 E HA -0.045 4.305 4.350 0.000 0.000 0.192 3049 E C 0.213 176.827 176.600 0.024 0.000 0.984 3049 E CA 1.313 57.745 56.400 0.055 0.000 0.806 3049 E CB 0.160 29.832 29.700 -0.048 0.000 0.750 3049 E HN 0.658 nan 8.360 nan 0.000 0.458 3050 S N -0.840 114.859 115.700 -0.001 0.000 2.651 3050 S HA 0.341 4.811 4.470 0.000 0.000 0.279 3050 S C -1.007 173.598 174.600 0.007 0.000 1.148 3050 S CA -0.890 57.310 58.200 -0.000 0.000 0.837 3050 S CB 2.055 65.243 63.200 -0.019 0.000 1.138 3050 S HN 0.032 nan 8.310 nan 0.000 0.478 3051 V N 2.068 121.987 119.914 0.009 0.000 2.599 3051 V HA 0.360 4.480 4.120 0.000 0.000 0.300 3051 V C 1.562 177.663 176.094 0.013 0.000 1.034 3051 V CA 1.433 63.742 62.300 0.014 0.000 1.115 3051 V CB -0.169 31.660 31.823 0.010 0.000 0.934 3051 V HN 1.400 nan 8.190 nan 0.000 0.485 3052 G N 3.772 112.588 108.800 0.026 0.000 2.189 3052 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 3052 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 3052 G C 0.056 174.979 174.900 0.039 0.000 0.975 3052 G CA 0.448 45.566 45.100 0.030 0.000 0.644 3052 G HN 0.737 nan 8.290 nan 0.000 0.537 3053 E N -0.112 120.102 120.200 0.024 0.000 2.165 3053 E HA 0.540 4.890 4.350 0.000 0.000 0.266 3053 E C 0.054 176.657 176.600 0.005 0.000 0.889 3053 E CA -0.464 55.937 56.400 0.001 0.000 0.756 3053 E CB 2.462 32.126 29.700 -0.061 0.000 1.131 3053 E HN 0.696 nan 8.360 nan 0.000 0.411 3054 V N 0.366 120.316 119.914 0.060 0.000 3.001 3054 V HA 0.558 4.678 4.120 0.000 0.000 0.314 3054 V C -1.237 174.906 176.094 0.081 0.000 1.099 3054 V CA -0.865 61.489 62.300 0.089 0.000 0.989 3054 V CB 1.207 33.145 31.823 0.191 0.000 1.040 3054 V HN 0.486 nan 8.190 nan 0.000 0.434 3055 Y N 2.265 122.672 120.300 0.178 0.000 2.360 3055 Y HA 0.717 5.267 4.550 0.000 0.000 0.337 3055 Y C 0.214 176.189 175.900 0.125 0.000 1.039 3055 Y CA -1.068 57.170 58.100 0.230 0.000 1.109 3055 Y CB 1.848 40.484 38.460 0.292 0.000 1.201 3055 Y HN 0.575 nan 8.280 nan 0.000 0.458 3056 I N 4.595 125.316 120.570 0.252 0.000 2.390 3056 I HA 0.332 4.503 4.170 0.000 0.000 0.283 3056 I C -0.498 175.584 176.117 -0.059 0.000 1.016 3056 I CA -0.655 60.633 61.300 -0.020 0.000 1.151 3056 I CB 1.054 38.898 38.000 -0.259 0.000 1.293 3056 I HN 0.407 nan 8.210 nan 0.000 0.458 3057 K N 4.651 124.960 120.400 -0.151 0.000 2.324 3057 K HA 0.390 4.710 4.320 0.000 0.000 0.253 3057 K C -0.409 176.059 176.600 -0.221 0.000 0.932 3057 K CA -0.466 55.629 56.287 -0.319 0.000 0.799 3057 K CB 2.125 34.255 32.500 -0.617 0.000 1.154 3057 K HN 0.496 nan 8.250 nan 0.000 0.425 3058 S N 1.927 117.511 115.700 -0.194 0.000 2.516 3058 S HA -0.019 4.451 4.470 0.000 0.000 0.282 3058 S C 1.238 175.765 174.600 -0.121 0.000 1.286 3058 S CA 0.121 58.254 58.200 -0.112 0.000 1.066 3058 S CB 0.452 63.623 63.200 -0.050 0.000 0.884 3058 S HN 0.712 nan 8.310 nan 0.000 0.491 3059 T N 2.005 116.501 114.554 -0.097 0.000 2.995 3059 T HA -0.030 4.320 4.350 0.000 0.000 0.269 3059 T C 1.397 176.052 174.700 -0.075 0.000 1.091 3059 T CA 1.068 63.115 62.100 -0.088 0.000 1.128 3059 T CB -0.213 68.610 68.868 -0.076 0.000 0.891 3059 T HN 0.670 nan 8.240 nan 0.000 0.492 3060 E N 2.137 122.295 120.200 -0.070 0.000 2.060 3060 E HA -0.054 4.296 4.350 0.000 0.000 0.189 3060 E C 2.236 178.823 176.600 -0.022 0.000 0.974 3060 E CA 1.677 58.039 56.400 -0.063 0.000 0.808 3060 E CB -0.354 29.277 29.700 -0.116 0.000 0.768 3060 E HN 0.669 nan 8.360 nan 0.000 0.453 3061 T N -4.104 110.452 114.554 0.003 0.000 3.001 3061 T HA 0.333 4.683 4.350 0.000 0.000 0.251 3061 T C 1.531 176.220 174.700 -0.019 0.000 1.040 3061 T CA 0.509 62.621 62.100 0.021 0.000 0.985 3061 T CB 0.440 69.351 68.868 0.071 0.000 1.011 3061 T HN 0.349 nan 8.240 nan 0.000 0.509 3062 G N 1.439 110.193 108.800 -0.076 0.000 2.184 3062 G HA2 -0.273 3.688 3.960 0.000 0.000 0.264 3062 G HA3 -0.273 3.688 3.960 0.000 0.000 0.264 3062 G C -0.070 174.712 174.900 -0.197 0.000 0.975 3062 G CA 0.271 45.288 45.100 -0.138 0.000 0.642 3062 G HN 0.698 nan 8.290 nan 0.000 0.536 3063 Q N -0.543 119.191 119.800 -0.110 0.000 2.327 3063 Q HA 0.510 4.850 4.340 0.000 0.000 0.254 3063 Q C -0.558 175.352 176.000 -0.149 0.000 0.952 3063 Q CA -0.225 55.558 55.803 -0.034 0.000 0.884 3063 Q CB 0.650 29.409 28.738 0.035 0.000 1.224 3063 Q HN 0.419 nan 8.270 nan 0.000 0.422 3064 Y N 0.952 121.238 120.300 -0.023 0.000 2.323 3064 Y HA 0.224 4.774 4.550 0.000 0.000 0.331 3064 Y C 0.069 175.941 175.900 -0.047 0.000 1.092 3064 Y CA -0.919 57.172 58.100 -0.015 0.000 1.150 3064 Y CB 0.639 39.104 38.460 0.007 0.000 1.200 3064 Y HN 0.509 nan 8.280 nan 0.000 0.472 3065 L N 3.239 124.519 121.223 0.095 0.000 2.456 3065 L HA 0.547 4.888 4.340 0.000 0.000 0.272 3065 L C -0.154 176.804 176.870 0.146 0.000 1.189 3065 L CA 0.327 55.170 54.840 0.004 0.000 0.846 3065 L CB -0.138 41.827 42.059 -0.156 0.000 1.111 3065 L HN 0.765 nan 8.230 nan 0.000 0.475 3066 A N 5.994 128.781 122.820 -0.056 0.000 2.609 3066 A HA 0.730 5.050 4.320 0.000 0.000 0.291 3066 A C -1.297 176.282 177.584 -0.008 0.000 1.096 3066 A CA -0.646 51.319 52.037 -0.120 0.000 0.684 3066 A CB 1.340 19.889 19.000 -0.751 0.000 1.282 3066 A HN 0.779 nan 8.150 nan 0.000 0.412 3067 M N 2.174 121.895 119.600 0.202 0.000 2.263 3067 M HA 0.437 4.917 4.480 0.000 0.000 0.295 3067 M C -1.276 175.308 176.300 0.473 0.000 1.028 3067 M CA -0.567 54.958 55.300 0.376 0.000 0.921 3067 M CB 1.434 34.286 32.600 0.420 0.000 1.601 3067 M HN 0.972 nan 8.290 nan 0.000 0.440 3068 D N 2.320 123.018 120.400 0.496 0.000 2.433 3068 D HA 0.195 4.835 4.640 0.000 0.000 0.255 3068 D C 1.056 177.557 176.300 0.336 0.000 1.226 3068 D CA 0.135 54.361 54.000 0.377 0.000 1.015 3068 D CB 0.293 41.191 40.800 0.163 0.000 1.091 3068 D HN 0.721 nan 8.370 nan 0.000 0.527 3069 T N -3.390 111.332 114.554 0.280 0.000 2.897 3069 T HA -0.175 4.175 4.350 0.000 0.000 0.271 3069 T C 0.687 175.505 174.700 0.197 0.000 1.084 3069 T CA 1.172 63.413 62.100 0.236 0.000 1.123 3069 T CB -0.345 68.634 68.868 0.186 0.000 0.865 3069 T HN 0.410 nan 8.240 nan 0.000 0.496 3070 D N 1.059 121.523 120.400 0.107 0.000 2.340 3070 D HA 0.266 4.906 4.640 0.000 0.000 0.217 3070 D C 1.591 177.713 176.300 -0.297 0.000 1.081 3070 D CA 0.637 54.629 54.000 -0.013 0.000 0.842 3070 D CB 0.079 40.866 40.800 -0.022 0.000 0.934 3070 D HN 0.622 nan 8.370 nan 0.000 0.511 3071 G N 1.208 109.831 108.800 -0.295 0.000 2.143 3071 G HA2 -0.280 3.680 3.960 0.000 0.000 0.249 3071 G HA3 -0.280 3.680 3.960 0.000 0.000 0.249 3071 G C 0.232 175.030 174.900 -0.170 0.000 0.981 3071 G CA -0.193 44.576 45.100 -0.553 0.000 0.665 3071 G HN 0.325 nan 8.290 nan 0.000 0.528 3072 L N 0.777 121.992 121.223 -0.014 0.000 2.305 3072 L HA 0.518 4.858 4.340 0.000 0.000 0.281 3072 L C 1.166 178.160 176.870 0.207 0.000 1.085 3072 L CA -0.869 54.009 54.840 0.064 0.000 0.813 3072 L CB 1.061 43.151 42.059 0.051 0.000 1.157 3072 L HN 0.041 nan 8.230 nan 0.000 0.436 3073 L N 4.272 125.598 121.223 0.172 0.000 2.417 3073 L HA 0.344 4.685 4.340 0.000 0.000 0.268 3073 L C -0.505 176.523 176.870 0.264 0.000 1.158 3073 L CA -0.178 54.777 54.840 0.193 0.000 0.819 3073 L CB 0.488 42.607 42.059 0.100 0.000 1.112 3073 L HN 0.540 nan 8.230 nan 0.000 0.458 3074 Y N -0.142 120.218 120.300 0.100 0.000 2.656 3074 Y HA 0.680 5.230 4.550 0.000 0.000 0.334 3074 Y C -0.375 175.581 175.900 0.093 0.000 1.179 3074 Y CA -1.411 56.735 58.100 0.077 0.000 1.050 3074 Y CB 1.251 39.754 38.460 0.072 0.000 1.308 3074 Y HN 0.455 nan 8.280 nan 0.000 0.456 3075 G N 1.236 110.129 108.800 0.154 0.000 2.347 3075 G HA2 0.433 4.393 3.960 0.000 0.000 0.314 3075 G HA3 0.433 4.393 3.960 0.000 0.000 0.314 3075 G C -1.117 173.891 174.900 0.179 0.000 1.126 3075 G CA -0.565 44.571 45.100 0.061 0.000 0.929 3075 G HN 0.677 nan 8.290 nan 0.000 0.441 3076 S N 1.858 117.605 115.700 0.078 0.000 2.499 3076 S HA 0.172 4.642 4.470 0.000 0.000 0.279 3076 S C 1.231 175.965 174.600 0.223 0.000 1.219 3076 S CA -0.519 57.816 58.200 0.224 0.000 1.062 3076 S CB 1.338 64.625 63.200 0.145 0.000 0.978 3076 S HN 0.632 nan 8.310 nan 0.000 0.489 3077 Q N 1.973 121.887 119.800 0.189 0.000 2.436 3077 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 3077 Q C 0.495 176.597 176.000 0.171 0.000 0.965 3077 Q CA 0.749 56.647 55.803 0.160 0.000 0.910 3077 Q CB 0.255 29.057 28.738 0.108 0.000 0.980 3077 Q HN 0.838 nan 8.270 nan 0.000 0.491 3078 T N -2.185 112.438 114.554 0.116 0.000 2.909 3078 T HA 0.469 4.819 4.350 0.000 0.000 0.299 3078 T C -2.927 171.623 174.700 -0.250 0.000 1.073 3078 T CA -2.376 59.715 62.100 -0.016 0.000 0.999 3078 T CB 2.348 71.205 68.868 -0.019 0.000 1.098 3078 T HN -0.231 nan 8.240 nan 0.000 0.477 3079 P HA 0.272 nan 4.420 nan 0.000 0.271 3079 P C -0.947 176.178 177.300 -0.292 0.000 1.216 3079 P CA -0.153 62.440 63.100 -0.846 0.000 0.776 3079 P CB 0.610 31.595 31.700 -1.192 0.000 0.881 3080 N N 0.768 119.393 118.700 -0.125 0.000 3.106 3080 N HA 0.029 4.769 4.740 0.000 0.000 0.253 3080 N C 0.733 176.250 175.510 0.011 0.000 1.506 3080 N CA -0.745 52.290 53.050 -0.026 0.000 0.876 3080 N CB 0.926 39.411 38.487 -0.003 0.000 1.452 3080 N HN 0.372 nan 8.380 nan 0.000 0.542 3081 E N 0.128 120.317 120.200 -0.018 0.000 2.209 3081 E HA -0.208 4.142 4.350 0.000 0.000 0.196 3081 E C 0.544 177.076 176.600 -0.114 0.000 0.993 3081 E CA 1.471 57.829 56.400 -0.069 0.000 0.819 3081 E CB -0.275 29.377 29.700 -0.080 0.000 0.745 3081 E HN 0.616 nan 8.360 nan 0.000 0.477 3082 E N -0.385 119.782 120.200 -0.054 0.000 2.511 3082 E HA -0.008 4.342 4.350 0.000 0.000 0.196 3082 E C 1.079 177.596 176.600 -0.138 0.000 1.066 3082 E CA 0.265 56.628 56.400 -0.060 0.000 0.871 3082 E CB 0.145 29.919 29.700 0.124 0.000 0.863 3082 E HN 0.373 nan 8.360 nan 0.000 0.520 3083 C N 0.492 119.747 119.300 -0.075 0.000 2.799 3083 C HA 0.237 4.698 4.460 0.000 0.000 0.267 3083 C C 0.913 175.909 174.990 0.009 0.000 1.257 3083 C CA -0.457 58.607 59.018 0.077 0.000 1.702 3083 C CB -0.501 27.383 27.740 0.240 0.000 1.934 3083 C HN 0.244 nan 8.230 nan 0.000 0.594 3084 L N 0.928 121.965 121.223 -0.310 0.000 2.312 3084 L HA 0.492 4.832 4.340 0.000 0.000 0.281 3084 L C -0.755 175.799 176.870 -0.527 0.000 1.070 3084 L CA 0.134 54.747 54.840 -0.378 0.000 0.805 3084 L CB 0.691 42.519 42.059 -0.385 0.000 1.174 3084 L HN 0.122 nan 8.230 nan 0.000 0.434 3085 F N 2.496 122.420 119.950 -0.043 0.000 2.565 3085 F HA 0.458 4.985 4.527 0.000 0.000 0.313 3085 F C -0.283 175.560 175.800 0.071 0.000 1.091 3085 F CA -0.713 57.321 58.000 0.057 0.000 0.915 3085 F CB 1.716 40.808 39.000 0.154 0.000 1.208 3085 F HN 0.136 nan 8.300 nan 0.000 0.453 3086 L N 2.413 123.771 121.223 0.224 0.000 2.278 3086 L HA 0.315 4.655 4.340 0.000 0.000 0.287 3086 L C 0.094 177.049 176.870 0.141 0.000 1.072 3086 L CA -0.232 54.681 54.840 0.122 0.000 0.819 3086 L CB 0.819 42.901 42.059 0.038 0.000 1.176 3086 L HN 0.649 nan 8.230 nan 0.000 0.435 3087 E N 4.901 125.164 120.200 0.106 0.000 2.194 3087 E HA 0.224 4.574 4.350 0.000 0.000 0.284 3087 E C -0.789 175.766 176.600 -0.075 0.000 1.035 3087 E CA -0.745 55.621 56.400 -0.057 0.000 0.836 3087 E CB 0.693 30.443 29.700 0.083 0.000 1.070 3087 E HN 0.403 nan 8.360 nan 0.000 0.401 3088 R N 4.354 124.776 120.500 -0.130 0.000 2.494 3088 R HA 0.342 4.683 4.340 0.000 0.000 0.305 3088 R C -0.639 175.645 176.300 -0.026 0.000 0.959 3088 R CA -1.012 55.071 56.100 -0.029 0.000 0.864 3088 R CB 1.087 31.417 30.300 0.051 0.000 1.159 3088 R HN 0.571 nan 8.270 nan 0.000 0.446 3089 L N 2.713 123.938 121.223 0.002 0.000 2.367 3089 L HA 0.318 4.658 4.340 0.000 0.000 0.275 3089 L C 0.716 177.619 176.870 0.056 0.000 1.129 3089 L CA 0.205 55.056 54.840 0.017 0.000 0.839 3089 L CB 0.407 42.465 42.059 -0.000 0.000 1.133 3089 L HN 0.507 nan 8.230 nan 0.000 0.453 3090 E N 1.333 121.587 120.200 0.089 0.000 2.396 3090 E HA 0.393 4.743 4.350 0.000 0.000 0.251 3090 E C -0.566 176.101 176.600 0.111 0.000 0.949 3090 E CA -0.684 55.792 56.400 0.126 0.000 0.834 3090 E CB 0.978 30.772 29.700 0.157 0.000 1.309 3090 E HN 0.434 nan 8.360 nan 0.000 0.405 3091 E N 1.224 121.493 120.200 0.115 0.000 2.415 3091 E HA 0.059 4.409 4.350 0.000 0.000 0.262 3091 E C -0.467 176.259 176.600 0.211 0.000 1.038 3091 E CA 0.152 56.620 56.400 0.112 0.000 0.921 3091 E CB 0.166 29.915 29.700 0.081 0.000 0.950 3091 E HN 0.373 nan 8.360 nan 0.000 0.438 3092 N N 2.209 121.044 118.700 0.224 0.000 2.735 3092 N HA -0.228 4.513 4.740 0.000 0.000 0.248 3092 N C -0.675 175.135 175.510 0.501 0.000 1.083 3092 N CA 1.257 54.547 53.050 0.399 0.000 0.703 3092 N CB -1.304 37.406 38.487 0.370 0.000 1.005 3092 N HN 0.682 nan 8.380 nan 0.000 0.550 3093 H N -4.784 114.347 119.070 0.102 0.000 3.395 3093 H HA -0.218 4.339 4.556 0.000 0.000 0.222 3093 H C -0.078 175.250 175.328 0.000 0.000 1.099 3093 H CA 1.586 57.653 56.048 0.031 0.000 1.182 3093 H CB -2.072 27.672 29.762 -0.031 0.000 1.188 3093 H HN 0.534 nan 8.280 nan 0.000 0.317 3094 Y N 0.830 121.223 120.300 0.156 0.000 2.301 3094 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 3094 Y C 1.050 177.012 175.900 0.104 0.000 1.242 3094 Y CA -0.125 58.057 58.100 0.137 0.000 1.323 3094 Y CB 0.704 39.213 38.460 0.082 0.000 1.266 3094 Y HN 0.147 nan 8.280 nan 0.000 0.527 3095 N N -0.288 118.579 118.700 0.279 0.000 2.312 3095 N HA 0.455 5.196 4.740 0.000 0.000 0.296 3095 N C -1.138 174.423 175.510 0.086 0.000 1.193 3095 N CA -0.728 52.373 53.050 0.085 0.000 0.773 3095 N CB 1.939 40.384 38.487 -0.069 0.000 1.435 3095 N HN 0.587 nan 8.380 nan 0.000 0.484 3096 T N -1.915 112.588 114.554 -0.085 0.000 2.887 3096 T HA 0.665 5.015 4.350 0.000 0.000 0.288 3096 T C -1.182 173.406 174.700 -0.187 0.000 1.021 3096 T CA -0.551 61.617 62.100 0.112 0.000 1.000 3096 T CB 0.933 69.996 68.868 0.325 0.000 1.034 3096 T HN 0.312 nan 8.240 nan 0.000 0.467 3097 Y N 0.868 121.404 120.300 0.393 0.000 2.332 3097 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 3097 Y C -0.119 176.006 175.900 0.375 0.000 0.978 3097 Y CA -1.138 57.123 58.100 0.269 0.000 1.205 3097 Y CB 1.281 39.727 38.460 -0.024 0.000 1.131 3097 Y HN 0.579 nan 8.280 nan 0.000 0.462 3098 I N 2.267 123.059 120.570 0.371 0.000 2.353 3098 I HA 0.207 4.377 4.170 0.000 0.000 0.293 3098 I C 0.437 176.717 176.117 0.273 0.000 0.992 3098 I CA -0.732 60.664 61.300 0.159 0.000 1.268 3098 I CB 1.597 39.512 38.000 -0.141 0.000 1.387 3098 I HN 0.537 nan 8.210 nan 0.000 0.478 3099 S N 5.736 121.578 115.700 0.236 0.000 2.546 3099 S HA -0.034 4.436 4.470 0.000 0.000 0.290 3099 S C 1.196 175.702 174.600 -0.157 0.000 1.262 3099 S CA -0.014 58.148 58.200 -0.063 0.000 1.083 3099 S CB 0.391 63.690 63.200 0.165 0.000 0.859 3099 S HN 0.752 nan 8.310 nan 0.000 0.495 3100 K N 4.300 124.521 120.400 -0.298 0.000 2.057 3100 K HA -0.101 4.219 4.320 0.000 0.000 0.206 3100 K C 2.099 178.547 176.600 -0.254 0.000 1.050 3100 K CA 1.402 57.554 56.287 -0.225 0.000 0.935 3100 K CB -0.205 32.156 32.500 -0.232 0.000 0.715 3100 K HN 0.739 nan 8.250 nan 0.000 0.439 3101 K N -0.372 119.823 120.400 -0.342 0.000 2.097 3101 K HA -0.145 4.175 4.320 0.000 0.000 0.206 3101 K C 0.639 176.871 176.600 -0.614 0.000 1.049 3101 K CA 1.282 57.286 56.287 -0.472 0.000 0.933 3101 K CB 0.078 32.232 32.500 -0.577 0.000 0.717 3101 K HN 0.317 nan 8.250 nan 0.000 0.442 3102 H N -1.019 117.940 119.070 -0.186 0.000 2.467 3102 H HA 0.261 4.817 4.556 0.000 0.000 0.275 3102 H C 0.930 176.075 175.328 -0.305 0.000 1.131 3102 H CA 0.340 56.193 56.048 -0.324 0.000 0.989 3102 H CB 0.881 30.394 29.762 -0.415 0.000 1.696 3102 H HN 0.252 nan 8.280 nan 0.000 0.574 3103 A N 1.496 124.218 122.820 -0.164 0.000 1.940 3103 A HA -0.181 4.139 4.320 0.000 0.000 0.219 3103 A C 2.274 179.758 177.584 -0.167 0.000 1.176 3103 A CA 1.582 53.527 52.037 -0.153 0.000 0.631 3103 A CB -0.069 18.849 19.000 -0.136 0.000 0.814 3103 A HN 0.448 nan 8.150 nan 0.000 0.446 3104 E N 0.696 120.792 120.200 -0.173 0.000 2.409 3104 E HA -0.169 4.182 4.350 0.000 0.000 0.198 3104 E C 1.096 177.593 176.600 -0.173 0.000 1.024 3104 E CA 1.302 57.612 56.400 -0.150 0.000 0.861 3104 E CB -0.268 29.351 29.700 -0.135 0.000 0.788 3104 E HN 0.679 nan 8.360 nan 0.000 0.521 3105 K N 0.312 120.547 120.400 -0.276 0.000 2.353 3105 K HA 0.138 4.458 4.320 0.000 0.000 0.195 3105 K C -0.193 176.331 176.600 -0.127 0.000 1.031 3105 K CA 0.218 56.306 56.287 -0.331 0.000 1.079 3105 K CB 0.070 32.012 32.500 -0.930 0.000 0.857 3105 K HN 0.096 nan 8.250 nan 0.000 0.535 3106 N N 0.426 119.046 118.700 -0.133 0.000 2.758 3106 N HA -0.147 4.593 4.740 0.000 0.000 0.248 3106 N C -1.407 174.093 175.510 -0.016 0.000 1.076 3106 N CA -0.095 52.861 53.050 -0.156 0.000 0.696 3106 N CB -0.549 37.929 38.487 -0.015 0.000 0.979 3106 N HN 0.226 nan 8.380 nan 0.000 0.550 3107 W N 1.176 122.377 121.300 -0.165 0.000 2.387 3107 W HA 0.396 5.056 4.660 0.000 0.000 0.310 3107 W C 0.240 176.745 176.519 -0.024 0.000 1.181 3107 W CA -0.406 56.936 57.345 -0.006 0.000 1.333 3107 W CB -0.560 28.939 29.460 0.065 0.000 1.286 3107 W HN 0.016 nan 8.180 nan 0.000 0.455 3108 F N 1.548 121.712 119.950 0.357 0.000 2.403 3108 F HA 0.403 4.930 4.527 0.000 0.000 0.326 3108 F C 0.582 176.555 175.800 0.289 0.000 1.081 3108 F CA -1.068 57.124 58.000 0.319 0.000 1.041 3108 F CB 0.474 39.633 39.000 0.265 0.000 1.234 3108 F HN -0.279 nan 8.300 nan 0.000 0.503 3109 V N 1.485 121.704 119.914 0.508 0.000 2.530 3109 V HA 0.645 4.765 4.120 0.000 0.000 0.282 3109 V C 0.376 176.737 176.094 0.444 0.000 1.048 3109 V CA 0.056 62.530 62.300 0.291 0.000 0.997 3109 V CB 0.553 32.350 31.823 -0.043 0.000 0.987 3109 V HN 0.898 nan 8.190 nan 0.000 0.477 3110 G N 4.415 113.427 108.800 0.355 0.000 2.673 3110 G HA2 0.669 4.629 3.960 0.000 0.000 0.292 3110 G HA3 0.669 4.629 3.960 0.000 0.000 0.292 3110 G C -1.829 173.206 174.900 0.224 0.000 1.450 3110 G CA -0.712 44.602 45.100 0.358 0.000 0.837 3110 G HN 0.573 nan 8.290 nan 0.000 0.505 3111 L N 0.488 121.786 121.223 0.125 0.000 2.370 3111 L HA 0.530 4.870 4.340 0.000 0.000 0.266 3111 L C 0.254 177.093 176.870 -0.052 0.000 1.002 3111 L CA -1.066 53.790 54.840 0.026 0.000 0.818 3111 L CB 2.569 44.638 42.059 0.016 0.000 1.325 3111 L HN 0.430 nan 8.230 nan 0.000 0.418 3112 K N 0.890 121.248 120.400 -0.069 0.000 2.118 3112 K HA 0.220 4.541 4.320 0.000 0.000 0.240 3112 K C 0.594 177.149 176.600 -0.074 0.000 1.035 3112 K CA -0.544 55.701 56.287 -0.070 0.000 0.899 3112 K CB 0.908 33.371 32.500 -0.062 0.000 1.085 3112 K HN 0.451 nan 8.250 nan 0.000 0.498 3113 K N 1.024 121.399 120.400 -0.041 0.000 2.280 3113 K HA -0.137 4.183 4.320 0.000 0.000 0.202 3113 K C 1.224 177.866 176.600 0.071 0.000 1.047 3113 K CA 1.368 57.662 56.287 0.011 0.000 0.942 3113 K CB -0.148 32.346 32.500 -0.011 0.000 0.739 3113 K HN 0.512 nan 8.250 nan 0.000 0.457 3114 N N -0.165 118.523 118.700 -0.019 0.000 2.383 3114 N HA -0.009 4.731 4.740 0.000 0.000 0.192 3114 N C 0.966 176.358 175.510 -0.198 0.000 1.141 3114 N CA 0.927 53.959 53.050 -0.029 0.000 0.851 3114 N CB 0.536 39.005 38.487 -0.031 0.000 0.976 3114 N HN 0.226 nan 8.380 nan 0.000 0.465 3115 G N -0.558 107.948 108.800 -0.489 0.000 2.195 3115 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 3115 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 3115 G C 0.143 174.828 174.900 -0.357 0.000 0.984 3115 G CA 0.467 45.037 45.100 -0.883 0.000 0.633 3115 G HN 0.861 nan 8.290 nan 0.000 0.525 3116 S N -0.744 114.839 115.700 -0.194 0.000 2.652 3116 S HA 0.570 5.040 4.470 0.000 0.000 0.270 3116 S C 0.956 175.516 174.600 -0.066 0.000 1.243 3116 S CA -0.083 58.057 58.200 -0.100 0.000 0.999 3116 S CB 1.655 64.816 63.200 -0.065 0.000 0.973 3116 S HN 1.586 nan 8.310 nan 0.000 0.544 3117 C N 1.641 120.925 119.300 -0.026 0.000 2.653 3117 C HA 0.386 4.846 4.460 0.000 0.000 0.421 3117 C C 0.407 175.394 174.990 -0.004 0.000 1.334 3117 C CA -0.304 58.716 59.018 0.004 0.000 1.885 3117 C CB -0.934 26.819 27.740 0.022 0.000 2.645 3117 C HN 0.962 nan 8.230 nan 0.000 0.601 3118 K N 5.540 125.949 120.400 0.014 0.000 2.316 3118 K HA 0.339 4.659 4.320 0.000 0.000 0.267 3118 K C 0.191 176.783 176.600 -0.014 0.000 1.025 3118 K CA -0.308 55.977 56.287 -0.003 0.000 0.896 3118 K CB 0.397 32.903 32.500 0.010 0.000 1.124 3118 K HN 0.822 nan 8.250 nan 0.000 0.451 3119 R N 1.979 122.438 120.500 -0.068 0.000 2.619 3119 R HA -0.091 4.250 4.340 0.000 0.000 0.268 3119 R C 1.427 177.578 176.300 -0.247 0.000 0.990 3119 R CA 0.547 56.550 56.100 -0.161 0.000 1.092 3119 R CB 0.254 30.432 30.300 -0.204 0.000 0.935 3119 R HN 0.962 nan 8.270 nan 0.000 0.415 3120 G N 4.319 112.871 108.800 -0.415 0.000 2.505 3120 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 3120 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 3120 G C -0.759 173.645 174.900 -0.828 0.000 1.145 3120 G CA 0.463 45.229 45.100 -0.557 0.000 0.761 3120 G HN 0.543 nan 8.290 nan 0.000 0.571 3121 P HA -0.039 nan 4.420 nan 0.000 0.226 3121 P C 1.264 178.527 177.300 -0.062 0.000 1.153 3121 P CA 0.720 63.577 63.100 -0.404 0.000 0.777 3121 P CB 0.146 31.681 31.700 -0.276 0.000 0.794 3122 R N -0.042 120.402 120.500 -0.095 0.000 2.334 3122 R HA 0.124 4.464 4.340 0.000 0.000 0.216 3122 R C 1.161 177.503 176.300 0.070 0.000 0.905 3122 R CA 0.443 56.543 56.100 0.000 0.000 1.064 3122 R CB -0.462 29.818 30.300 -0.033 0.000 1.046 3122 R HN 0.310 nan 8.270 nan 0.000 0.508 3123 T N -1.204 113.425 114.554 0.125 0.000 2.874 3123 T HA 0.290 4.640 4.350 0.000 0.000 0.281 3123 T C -0.128 174.790 174.700 0.362 0.000 0.994 3123 T CA -0.349 61.883 62.100 0.220 0.000 1.015 3123 T CB 2.042 71.111 68.868 0.335 0.000 1.028 3123 T HN 0.195 nan 8.240 nan 0.000 0.523 3124 H N 0.082 119.238 119.070 0.142 0.000 3.121 3124 H HA 0.140 4.696 4.556 0.000 0.000 0.337 3124 H C -1.809 173.497 175.328 -0.037 0.000 1.198 3124 H CA -0.733 55.420 56.048 0.176 0.000 1.274 3124 H CB 1.238 31.075 29.762 0.126 0.000 1.954 3124 H HN 0.844 nan 8.280 nan 0.000 0.531 3125 Y N 2.929 122.988 120.300 -0.402 0.000 2.805 3125 Y HA 0.185 4.735 4.550 0.000 0.000 0.337 3125 Y C 1.467 177.328 175.900 -0.066 0.000 1.252 3125 Y CA 2.988 60.877 58.100 -0.351 0.000 1.515 3125 Y CB 0.234 38.572 38.460 -0.203 0.000 1.305 3125 Y HN 0.958 nan 8.280 nan 0.000 0.600 3126 G N 2.955 111.350 108.800 -0.675 0.000 2.284 3126 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 3126 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 3126 G C -0.035 174.696 174.900 -0.281 0.000 1.009 3126 G CA 0.042 44.924 45.100 -0.363 0.000 0.625 3126 G HN 0.623 nan 8.290 nan 0.000 0.501 3127 Q N 0.541 120.194 119.800 -0.246 0.000 2.354 3127 Q HA 0.500 4.840 4.340 0.000 0.000 0.244 3127 Q C 0.957 176.791 176.000 -0.276 0.000 0.969 3127 Q CA -0.007 55.675 55.803 -0.201 0.000 0.885 3127 Q CB 0.866 29.523 28.738 -0.135 0.000 1.241 3127 Q HN 0.352 nan 8.270 nan 0.000 0.461 3128 K N 0.814 121.068 120.400 -0.243 0.000 2.366 3128 K HA -0.032 4.288 4.320 0.000 0.000 0.198 3128 K C 1.673 178.090 176.600 -0.304 0.000 1.044 3128 K CA 0.741 56.854 56.287 -0.291 0.000 0.973 3128 K CB 0.071 32.420 32.500 -0.251 0.000 0.767 3128 K HN 0.640 nan 8.250 nan 0.000 0.475 3129 A N 1.993 124.673 122.820 -0.233 0.000 2.019 3129 A HA -0.116 4.204 4.320 0.000 0.000 0.219 3129 A C 2.034 179.493 177.584 -0.208 0.000 1.164 3129 A CA 1.127 53.044 52.037 -0.201 0.000 0.644 3129 A CB -0.625 18.315 19.000 -0.100 0.000 0.805 3129 A HN 0.473 nan 8.150 nan 0.000 0.449 3130 I N -3.631 116.818 120.570 -0.203 0.000 3.883 3130 I HA 0.326 4.496 4.170 0.000 0.000 0.326 3130 I C -0.179 175.909 176.117 -0.049 0.000 1.283 3130 I CA -0.187 61.081 61.300 -0.053 0.000 1.161 3130 I CB 0.035 37.876 38.000 -0.265 0.000 1.012 3130 I HN -0.038 nan 8.210 nan 0.000 0.421 3131 L N 2.315 123.365 121.223 -0.288 0.000 2.278 3131 L HA 0.415 4.756 4.340 0.000 0.000 0.287 3131 L C -1.111 175.665 176.870 -0.157 0.000 1.072 3131 L CA -0.145 54.602 54.840 -0.155 0.000 0.819 3131 L CB 0.566 42.413 42.059 -0.354 0.000 1.176 3131 L HN 0.047 nan 8.230 nan 0.000 0.435 3132 F N 3.755 123.925 119.950 0.367 0.000 2.482 3132 F HA 0.414 4.941 4.527 0.000 0.000 0.331 3132 F C -0.146 175.847 175.800 0.322 0.000 1.115 3132 F CA -0.737 57.485 58.000 0.370 0.000 0.955 3132 F CB 1.937 41.139 39.000 0.337 0.000 1.136 3132 F HN 0.222 nan 8.300 nan 0.000 0.452 3133 L N 6.641 128.036 121.223 0.287 0.000 2.265 3133 L HA 0.609 4.949 4.340 0.000 0.000 0.289 3133 L C -2.675 174.271 176.870 0.128 0.000 1.033 3133 L CA -2.203 52.568 54.840 -0.115 0.000 0.814 3133 L CB 0.828 42.600 42.059 -0.479 0.000 1.203 3133 L HN 0.221 nan 8.230 nan 0.000 0.423 3134 P HA 0.223 nan 4.420 nan 0.000 0.282 3134 P C -1.298 176.047 177.300 0.076 0.000 1.262 3134 P CA -0.198 62.985 63.100 0.138 0.000 0.773 3134 P CB 0.737 32.524 31.700 0.146 0.000 0.879 3135 L N 5.994 127.265 121.223 0.081 0.000 2.353 3135 L HA 0.396 4.736 4.340 0.000 0.000 0.270 3135 L C -2.354 174.524 176.870 0.013 0.000 1.003 3135 L CA -2.361 52.499 54.840 0.034 0.000 0.862 3135 L CB 1.082 43.166 42.059 0.041 0.000 1.221 3135 L HN 0.127 nan 8.230 nan 0.000 0.430 3136 P HA 0.011 nan 4.420 nan 0.000 0.264 3136 P C 0.061 177.347 177.300 -0.024 0.000 1.183 3136 P CA 0.139 63.237 63.100 -0.004 0.000 0.763 3136 P CB 0.795 32.495 31.700 0.001 0.000 0.807 3137 V N 1.969 121.863 119.914 -0.033 0.000 3.036 3137 V HA 0.714 4.834 4.120 0.000 0.000 0.308 3137 V C 0.895 176.964 176.094 -0.041 0.000 1.070 3137 V CA 0.913 63.182 62.300 -0.050 0.000 1.056 3137 V CB 0.559 32.345 31.823 -0.062 0.000 1.084 3137 V HN 0.891 nan 8.190 nan 0.000 0.471 3138 S N 0.000 115.673 115.700 -0.046 0.000 2.498 3138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 3138 S CA 0.000 nan 58.200 nan 0.000 1.107 3138 S CB 0.000 nan 63.200 nan 0.000 0.593 3138 S HN 0.000 nan 8.310 nan 0.000 0.517