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 2ek1_1_H DATA FIRST_RESID 875 DATA SEQUENCE PTVIKVQNXP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG XPTGEAXVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGPS 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 875 P HA 0.000 nan 4.420 nan 0.000 0.216 875 P C 0.000 177.334 177.300 0.057 0.000 1.155 875 P CA 0.000 63.131 63.100 0.052 0.000 0.800 875 P CB 0.000 31.717 31.700 0.029 0.000 0.726 876 T N -0.492 114.115 114.554 0.088 0.000 2.771 876 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 876 T C 0.500 175.275 174.700 0.126 0.000 0.954 876 T CA -0.556 61.592 62.100 0.080 0.000 1.045 876 T CB 2.270 71.166 68.868 0.048 0.000 0.917 876 T HN -0.026 nan 8.240 nan 0.000 0.484 877 V N 4.466 124.419 119.914 0.065 0.000 2.614 877 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 877 V C 0.395 176.521 176.094 0.055 0.000 1.049 877 V CA -0.476 61.851 62.300 0.044 0.000 1.038 877 V CB 0.323 32.153 31.823 0.012 0.000 0.980 877 V HN 0.815 nan 8.190 nan 0.000 0.481 878 I N 3.635 124.236 120.570 0.053 0.000 2.785 878 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 878 I C -0.134 175.998 176.117 0.025 0.000 1.069 878 I CA -0.942 60.389 61.300 0.052 0.000 1.045 878 I CB 2.474 40.543 38.000 0.115 0.000 1.236 878 I HN 0.521 nan 8.210 nan 0.000 0.429 879 K N 3.372 123.794 120.400 0.037 0.000 2.159 879 K HA 0.672 4.992 4.320 -0.000 0.000 0.266 879 K C -1.311 175.331 176.600 0.070 0.000 0.975 879 K CA -0.615 55.694 56.287 0.037 0.000 0.865 879 K CB 2.361 34.877 32.500 0.026 0.000 1.087 879 K HN 0.240 nan 8.250 nan 0.000 0.446 880 V N 3.230 123.186 119.914 0.069 0.000 2.604 880 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 880 V C -0.629 175.482 176.094 0.028 0.000 1.043 880 V CA -0.817 61.537 62.300 0.090 0.000 0.888 880 V CB 1.829 33.722 31.823 0.117 0.000 0.995 880 V HN 0.768 nan 8.190 nan 0.000 0.429 881 Q N 2.533 122.343 119.800 0.018 0.000 2.423 881 Q HA 0.583 4.923 4.340 -0.000 0.000 0.278 881 Q C -0.586 175.404 176.000 -0.018 0.000 1.097 881 Q CA -0.807 54.993 55.803 -0.005 0.000 0.809 881 Q CB 2.547 31.288 28.738 0.005 0.000 1.391 881 Q HN 0.810 nan 8.270 nan 0.000 0.428 885 F N 1.748 121.676 119.950 -0.038 0.000 2.333 885 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 885 F C 1.762 177.552 175.800 -0.016 0.000 1.083 885 F CA 2.049 60.034 58.000 -0.026 0.000 1.395 885 F CB -0.031 38.961 39.000 -0.013 0.000 1.056 885 F HN 0.419 nan 8.300 nan 0.000 0.529 886 T N -1.585 112.921 114.554 -0.080 0.000 3.188 886 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 886 T C 0.707 175.316 174.700 -0.153 0.000 1.077 886 T CA 0.172 62.161 62.100 -0.184 0.000 0.967 886 T CB -1.040 67.802 68.868 -0.044 0.000 1.006 886 T HN 0.036 nan 8.240 nan 0.000 0.552 887 V N 2.917 122.748 119.914 -0.138 0.000 2.963 887 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 887 V C 0.227 176.261 176.094 -0.102 0.000 1.077 887 V CA 0.071 62.307 62.300 -0.107 0.000 1.124 887 V CB 1.194 32.955 31.823 -0.105 0.000 0.987 887 V HN 0.839 nan 8.190 nan 0.000 0.487 888 S N 5.684 121.342 115.700 -0.069 0.000 2.632 888 S HA 0.498 4.968 4.470 -0.000 0.000 0.289 888 S C 0.663 175.249 174.600 -0.023 0.000 1.115 888 S CA -0.863 57.309 58.200 -0.048 0.000 0.889 888 S CB 1.481 64.657 63.200 -0.040 0.000 1.116 888 S HN 0.490 nan 8.310 nan 0.000 0.486 889 I N 1.429 121.993 120.570 -0.009 0.000 2.194 889 I HA -0.150 4.020 4.170 -0.000 0.000 0.246 889 I C 2.162 178.293 176.117 0.023 0.000 1.093 889 I CA 1.721 63.027 61.300 0.010 0.000 1.355 889 I CB -1.647 36.360 38.000 0.011 0.000 1.046 889 I HN 0.858 nan 8.210 nan 0.000 0.413 890 D N 0.684 121.093 120.400 0.015 0.000 2.117 890 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 890 D C 2.151 178.474 176.300 0.038 0.000 0.987 890 D CA 1.167 55.182 54.000 0.024 0.000 0.829 890 D CB 0.093 40.898 40.800 0.008 0.000 0.961 890 D HN 0.389 nan 8.370 nan 0.000 0.460 891 E N -0.353 119.858 120.200 0.018 0.000 2.160 891 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 891 E C 2.218 178.843 176.600 0.042 0.000 0.991 891 E CA 0.654 57.065 56.400 0.019 0.000 0.810 891 E CB -0.017 29.669 29.700 -0.022 0.000 0.742 891 E HN 0.451 nan 8.360 nan 0.000 0.466 892 I N 0.383 120.980 120.570 0.044 0.000 2.353 892 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 892 I C 2.010 178.279 176.117 0.254 0.000 1.119 892 I CA 0.437 61.800 61.300 0.104 0.000 1.417 892 I CB 0.001 38.067 38.000 0.111 0.000 1.078 892 I HN 0.085 nan 8.210 nan 0.000 0.421 893 L N 0.413 121.747 121.223 0.186 0.000 2.093 893 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 893 L C 1.985 179.011 176.870 0.259 0.000 1.085 893 L CA 1.819 56.790 54.840 0.218 0.000 0.755 893 L CB -0.968 41.167 42.059 0.127 0.000 0.904 893 L HN 0.198 nan 8.230 nan 0.000 0.435 894 D N -1.323 119.187 120.400 0.184 0.000 2.117 894 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 894 D C 2.104 178.543 176.300 0.231 0.000 0.982 894 D CA 0.956 55.063 54.000 0.178 0.000 0.828 894 D CB -0.310 40.546 40.800 0.093 0.000 0.967 894 D HN 0.263 nan 8.370 nan 0.000 0.464 895 F N 0.115 120.054 119.950 -0.018 0.000 2.154 895 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 895 F C 1.479 177.158 175.800 -0.201 0.000 1.087 895 F CA 1.365 59.252 58.000 -0.189 0.000 1.274 895 F CB -0.139 38.612 39.000 -0.415 0.000 1.009 895 F HN -0.112 nan 8.300 nan 0.000 0.485 896 F N -1.789 118.375 119.950 0.357 0.000 2.727 896 F HA 0.103 4.630 4.527 -0.000 0.000 0.302 896 F C 0.332 176.385 175.800 0.422 0.000 1.097 896 F CA -0.601 57.616 58.000 0.362 0.000 1.330 896 F CB -0.722 38.485 39.000 0.346 0.000 1.084 896 F HN -0.156 nan 8.300 nan 0.000 0.578 897 Y N 1.342 121.834 120.300 0.321 0.000 2.805 897 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 897 Y C 1.255 177.251 175.900 0.160 0.000 1.252 897 Y CA 0.836 59.066 58.100 0.217 0.000 1.515 897 Y CB 0.517 39.047 38.460 0.117 0.000 1.305 897 Y HN 0.310 nan 8.280 nan 0.000 0.600 898 G N 3.287 111.493 108.800 -0.990 0.000 2.284 898 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.230 898 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.230 898 G C 0.519 175.108 174.900 -0.519 0.000 1.021 898 G CA 0.397 44.968 45.100 -0.882 0.000 0.619 898 G HN 0.681 nan 8.290 nan 0.000 0.510 899 Y N 1.791 122.076 120.300 -0.025 0.000 2.471 899 Y HA 0.402 4.952 4.550 -0.000 0.000 0.286 899 Y C 1.569 177.620 175.900 0.250 0.000 1.188 899 Y CA 0.940 59.121 58.100 0.135 0.000 1.286 899 Y CB 0.189 38.832 38.460 0.305 0.000 1.072 899 Y HN 0.427 nan 8.280 nan 0.000 0.517 900 Q N -0.117 119.805 119.800 0.203 0.000 2.460 900 Q HA -0.189 4.151 4.340 -0.000 0.000 0.311 900 Q C -0.089 176.033 176.000 0.204 0.000 1.396 900 Q CA 0.532 56.442 55.803 0.178 0.000 0.838 900 Q CB -1.686 27.129 28.738 0.129 0.000 1.140 900 Q HN 0.296 nan 8.270 nan 0.000 0.415 901 V N 1.054 121.041 119.914 0.122 0.000 2.599 901 V HA 0.071 4.191 4.120 -0.000 0.000 0.300 901 V C 0.641 176.658 176.094 -0.129 0.000 1.034 901 V CA 0.268 62.423 62.300 -0.241 0.000 1.115 901 V CB 0.489 32.263 31.823 -0.082 0.000 0.934 901 V HN 0.336 nan 8.190 nan 0.000 0.485 902 I N 10.694 131.145 120.570 -0.199 0.000 2.294 902 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 902 I C -0.709 175.366 176.117 -0.070 0.000 1.098 902 I CA -1.552 59.695 61.300 -0.088 0.000 1.277 902 I CB 1.145 39.095 38.000 -0.083 0.000 1.434 902 I HN 0.612 nan 8.210 nan 0.000 0.498 903 P HA -0.245 nan 4.420 nan 0.000 0.226 903 P C 1.045 178.340 177.300 -0.009 0.000 1.154 903 P CA 1.822 64.922 63.100 -0.001 0.000 0.901 903 P CB 0.151 31.861 31.700 0.016 0.000 0.788 904 G N -1.394 107.397 108.800 -0.015 0.000 3.690 904 G HA2 0.164 4.124 3.960 -0.000 0.000 0.283 904 G HA3 0.164 4.124 3.960 -0.000 0.000 0.283 904 G C 1.137 176.023 174.900 -0.023 0.000 1.057 904 G CA 0.506 45.598 45.100 -0.013 0.000 0.821 904 G HN 0.429 nan 8.290 nan 0.000 0.526 905 S N -0.672 115.000 115.700 -0.046 0.000 2.503 905 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 905 S C 0.835 175.398 174.600 -0.062 0.000 0.999 905 S CA -0.140 58.023 58.200 -0.061 0.000 0.914 905 S CB 0.219 63.356 63.200 -0.105 0.000 0.782 905 S HN -0.037 nan 8.310 nan 0.000 0.520 906 V N 3.318 123.200 119.914 -0.053 0.000 2.529 906 V HA 0.265 4.385 4.120 -0.000 0.000 0.292 906 V C 0.741 176.829 176.094 -0.010 0.000 1.028 906 V CA -0.556 61.723 62.300 -0.035 0.000 1.074 906 V CB -0.581 31.236 31.823 -0.011 0.000 0.958 906 V HN 0.773 nan 8.190 nan 0.000 0.481 907 C N 5.734 125.030 119.300 -0.008 0.000 2.547 907 C HA 0.823 5.283 4.460 -0.000 0.000 0.313 907 C C -0.732 174.261 174.990 0.005 0.000 1.191 907 C CA -1.187 57.839 59.018 0.014 0.000 1.474 907 C CB 0.367 28.116 27.740 0.016 0.000 2.081 907 C HN 0.761 nan 8.230 nan 0.000 0.476 908 L N 2.896 124.134 121.223 0.026 0.000 2.317 908 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 908 L C 0.239 177.026 176.870 -0.138 0.000 1.024 908 L CA -0.479 54.311 54.840 -0.084 0.000 0.810 908 L CB 1.152 43.140 42.059 -0.117 0.000 1.240 908 L HN 0.714 nan 8.230 nan 0.000 0.427 909 K N 2.230 122.482 120.400 -0.248 0.000 2.174 909 K HA 0.538 4.857 4.320 -0.000 0.000 0.275 909 K C -1.520 174.812 176.600 -0.446 0.000 1.015 909 K CA -0.382 55.795 56.287 -0.183 0.000 0.933 909 K CB 1.082 33.526 32.500 -0.095 0.000 1.025 909 K HN 0.286 nan 8.250 nan 0.000 0.463 910 Y N 0.843 121.154 120.300 0.018 0.000 2.492 910 Y HA 0.149 4.699 4.550 -0.000 0.000 0.346 910 Y C 0.167 176.079 175.900 0.020 0.000 0.997 910 Y CA -1.396 56.718 58.100 0.025 0.000 1.025 910 Y CB 1.346 39.820 38.460 0.024 0.000 1.263 910 Y HN 0.689 nan 8.280 nan 0.000 0.454 911 N N 0.271 119.066 118.700 0.158 0.000 2.347 911 N HA 0.061 4.801 4.740 -0.000 0.000 0.253 911 N C 0.463 176.030 175.510 0.094 0.000 1.274 911 N CA -0.393 52.714 53.050 0.096 0.000 0.941 911 N CB 0.453 38.976 38.487 0.061 0.000 1.200 911 N HN 0.725 nan 8.380 nan 0.000 0.514 912 E N -0.317 119.918 120.200 0.059 0.000 2.267 912 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 912 E C 0.547 177.172 176.600 0.042 0.000 0.998 912 E CA 1.069 57.495 56.400 0.044 0.000 0.830 912 E CB -0.357 29.360 29.700 0.029 0.000 0.751 912 E HN 0.619 nan 8.360 nan 0.000 0.491 913 K N 0.798 121.228 120.400 0.049 0.000 2.487 913 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 913 K C 0.781 177.414 176.600 0.055 0.000 1.027 913 K CA 0.353 56.666 56.287 0.043 0.000 1.054 913 K CB 0.377 32.899 32.500 0.037 0.000 0.824 913 K HN 0.217 nan 8.250 nan 0.000 0.510 917 T N -3.347 111.134 114.554 -0.121 0.000 3.081 917 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 917 T C 1.214 175.883 174.700 -0.053 0.000 1.100 917 T CA 1.215 63.282 62.100 -0.055 0.000 1.038 917 T CB -0.369 68.468 68.868 -0.052 0.000 0.962 917 T HN 1.314 nan 8.240 nan 0.000 0.516 918 G N 0.848 109.599 108.800 -0.080 0.000 2.157 918 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.239 918 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.239 918 G C -0.313 174.544 174.900 -0.071 0.000 0.982 918 G CA 0.038 45.102 45.100 -0.059 0.000 0.650 918 G HN 0.660 nan 8.290 nan 0.000 0.527 919 E N -0.294 119.851 120.200 -0.090 0.000 2.263 919 E HA 0.807 5.157 4.350 -0.000 0.000 0.264 919 E C 0.167 176.719 176.600 -0.080 0.000 0.923 919 E CA -0.242 56.119 56.400 -0.065 0.000 0.802 919 E CB 2.168 31.840 29.700 -0.047 0.000 1.228 919 E HN 0.904 nan 8.360 nan 0.000 0.417 923 A N 3.577 126.187 122.820 -0.349 0.000 2.356 923 A HA 1.029 5.349 4.320 -0.000 0.000 0.323 923 A C -1.429 175.901 177.584 -0.423 0.000 1.119 923 A CA -0.370 51.527 52.037 -0.233 0.000 0.790 923 A CB 1.221 20.159 19.000 -0.103 0.000 1.273 923 A HN 0.642 nan 8.150 nan 0.000 0.452 924 F N -0.262 119.643 119.950 -0.076 0.000 2.579 924 F HA 0.419 4.946 4.527 -0.000 0.000 0.324 924 F C 1.373 177.163 175.800 -0.018 0.000 1.058 924 F CA -0.606 57.367 58.000 -0.044 0.000 0.944 924 F CB 1.562 40.535 39.000 -0.045 0.000 1.245 924 F HN 0.653 nan 8.300 nan 0.000 0.477 925 E N 0.380 120.705 120.200 0.207 0.000 2.160 925 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 925 E C 0.402 177.061 176.600 0.099 0.000 0.991 925 E CA 1.131 57.600 56.400 0.114 0.000 0.810 925 E CB -0.131 29.622 29.700 0.090 0.000 0.742 925 E HN 0.502 nan 8.360 nan 0.000 0.466 926 S N -1.412 114.360 115.700 0.119 0.000 2.588 926 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 926 S C 0.493 175.113 174.600 0.032 0.000 1.130 926 S CA -0.852 57.384 58.200 0.060 0.000 0.855 926 S CB 2.908 66.128 63.200 0.034 0.000 1.116 926 S HN 0.032 nan 8.310 nan 0.000 0.472 927 R N 0.599 121.103 120.500 0.007 0.000 2.081 927 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 927 R C 0.707 176.971 176.300 -0.060 0.000 1.131 927 R CA 2.126 58.212 56.100 -0.023 0.000 0.960 927 R CB -0.682 29.610 30.300 -0.014 0.000 0.856 927 R HN 0.740 nan 8.270 nan 0.000 0.436 928 D N 0.561 120.937 120.400 -0.040 0.000 2.144 928 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 928 D C 1.607 177.863 176.300 -0.073 0.000 0.984 928 D CA 1.428 55.400 54.000 -0.048 0.000 0.834 928 D CB -0.096 40.689 40.800 -0.025 0.000 0.955 928 D HN 0.501 nan 8.370 nan 0.000 0.465 929 E N 0.334 120.488 120.200 -0.077 0.000 2.158 929 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 929 E C 2.061 178.397 176.600 -0.440 0.000 0.982 929 E CA 0.733 57.081 56.400 -0.088 0.000 0.823 929 E CB 0.047 29.763 29.700 0.027 0.000 0.766 929 E HN 0.187 nan 8.360 nan 0.000 0.468 930 A N 0.868 123.334 122.820 -0.589 0.000 1.898 930 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 930 A C 2.348 179.602 177.584 -0.551 0.000 1.181 930 A CA 1.613 53.051 52.037 -0.998 0.000 0.620 930 A CB -0.809 17.944 19.000 -0.412 0.000 0.819 930 A HN 0.138 nan 8.150 nan 0.000 0.442 931 T N 0.357 114.736 114.554 -0.291 0.000 2.720 931 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 931 T C 2.167 176.762 174.700 -0.174 0.000 1.037 931 T CA 1.735 63.730 62.100 -0.176 0.000 1.144 931 T CB -0.399 68.408 68.868 -0.103 0.000 0.864 931 T HN 0.586 nan 8.240 nan 0.000 0.444 932 A N 1.089 123.811 122.820 -0.164 0.000 1.968 932 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 932 A C 2.610 180.055 177.584 -0.232 0.000 1.169 932 A CA 1.611 53.603 52.037 -0.075 0.000 0.638 932 A CB -0.935 18.122 19.000 0.095 0.000 0.812 932 A HN 0.495 nan 8.150 nan 0.000 0.446 933 A N -0.400 122.063 122.820 -0.596 0.000 1.902 933 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 933 A C 2.227 179.605 177.584 -0.343 0.000 1.181 933 A CA 1.837 53.314 52.037 -0.933 0.000 0.623 933 A CB -0.948 17.532 19.000 -0.868 0.000 0.818 933 A HN 0.362 nan 8.150 nan 0.000 0.443 934 V N 0.474 120.255 119.914 -0.222 0.000 2.295 934 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 934 V C 2.458 178.519 176.094 -0.056 0.000 1.049 934 V CA 1.809 64.069 62.300 -0.066 0.000 1.024 934 V CB -0.617 31.165 31.823 -0.068 0.000 0.648 934 V HN 0.508 nan 8.190 nan 0.000 0.447 935 I N 0.289 120.812 120.570 -0.078 0.000 2.179 935 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 935 I C 2.244 178.338 176.117 -0.038 0.000 1.088 935 I CA 1.720 62.994 61.300 -0.043 0.000 1.357 935 I CB -1.258 36.722 38.000 -0.033 0.000 1.051 935 I HN 0.366 nan 8.210 nan 0.000 0.409 936 D N 0.309 120.670 120.400 -0.065 0.000 2.162 936 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 936 D C 2.282 178.533 176.300 -0.082 0.000 0.967 936 D CA 0.915 54.889 54.000 -0.045 0.000 0.840 936 D CB 0.062 40.872 40.800 0.018 0.000 0.972 936 D HN 0.298 nan 8.370 nan 0.000 0.482 937 L N 0.111 121.256 121.223 -0.131 0.000 2.554 937 L HA 0.097 4.437 4.340 -0.000 0.000 0.225 937 L C 0.655 177.554 176.870 0.049 0.000 1.104 937 L CA -0.358 54.396 54.840 -0.142 0.000 0.866 937 L CB -0.180 41.675 42.059 -0.340 0.000 1.047 937 L HN -0.143 nan 8.230 nan 0.000 0.468 938 N N 0.981 119.715 118.700 0.056 0.000 2.356 938 N HA -0.130 4.610 4.740 -0.000 0.000 0.252 938 N C 0.268 175.824 175.510 0.076 0.000 1.241 938 N CA 0.776 53.876 53.050 0.084 0.000 0.861 938 N CB 0.230 38.746 38.487 0.048 0.000 1.075 938 N HN 0.079 nan 8.380 nan 0.000 0.461 939 D N -0.296 120.157 120.400 0.089 0.000 3.077 939 D HA -0.191 4.449 4.640 -0.000 0.000 0.217 939 D C -0.590 175.761 176.300 0.086 0.000 1.162 939 D CA 0.847 54.889 54.000 0.070 0.000 0.943 939 D CB -0.408 40.418 40.800 0.043 0.000 1.122 939 D HN 0.479 nan 8.370 nan 0.000 0.413 940 R N 0.377 120.963 120.500 0.143 0.000 2.500 940 R HA 0.526 4.865 4.340 -0.000 0.000 0.277 940 R C -1.997 174.461 176.300 0.263 0.000 1.026 940 R CA -1.701 54.497 56.100 0.164 0.000 1.058 940 R CB 0.204 30.562 30.300 0.097 0.000 1.078 940 R HN 0.105 nan 8.270 nan 0.000 0.509 941 P HA 0.426 nan 4.420 nan 0.000 0.287 941 P C -0.583 176.789 177.300 0.120 0.000 1.270 941 P CA -0.407 62.771 63.100 0.130 0.000 0.844 941 P CB 1.438 33.178 31.700 0.067 0.000 1.068 942 I N 1.031 121.542 120.570 -0.098 0.000 2.439 942 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 942 I C 1.236 177.303 176.117 -0.084 0.000 1.021 942 I CA -0.316 60.877 61.300 -0.178 0.000 1.091 942 I CB 1.288 39.047 38.000 -0.403 0.000 1.242 942 I HN 0.666 nan 8.210 nan 0.000 0.439 943 G N 4.881 113.661 108.800 -0.034 0.000 2.634 943 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.309 943 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.309 943 G C 0.788 175.685 174.900 -0.005 0.000 1.265 943 G CA 0.631 45.722 45.100 -0.016 0.000 0.998 943 G HN 0.578 nan 8.290 nan 0.000 0.551 944 S N 0.945 116.645 115.700 -0.000 0.000 2.547 944 S HA 0.171 4.641 4.470 -0.000 0.000 0.235 944 S C 1.176 175.777 174.600 0.002 0.000 0.980 944 S CA 1.737 59.941 58.200 0.007 0.000 0.941 944 S CB -0.017 63.194 63.200 0.017 0.000 0.763 944 S HN 0.650 nan 8.310 nan 0.000 0.532 945 R N 1.009 121.501 120.500 -0.013 0.000 2.867 945 R HA 0.375 4.715 4.340 -0.000 0.000 0.268 945 R C -0.949 175.340 176.300 -0.018 0.000 1.014 945 R CA -0.997 55.094 56.100 -0.015 0.000 0.946 945 R CB 0.901 31.188 30.300 -0.020 0.000 1.208 945 R HN -0.050 nan 8.270 nan 0.000 0.477 946 K N 1.491 121.890 120.400 -0.002 0.000 2.253 946 K HA 0.280 4.600 4.320 -0.000 0.000 0.277 946 K C -0.563 176.040 176.600 0.005 0.000 1.053 946 K CA -0.374 55.923 56.287 0.017 0.000 0.892 946 K CB 1.206 33.722 32.500 0.027 0.000 1.102 946 K HN 0.272 nan 8.250 nan 0.000 0.469 947 V N 3.059 122.975 119.914 0.003 0.000 2.904 947 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 947 V C 0.139 176.261 176.094 0.047 0.000 1.067 947 V CA -0.610 61.684 62.300 -0.010 0.000 1.044 947 V CB 1.236 32.988 31.823 -0.119 0.000 1.050 947 V HN 0.641 nan 8.190 nan 0.000 0.475 948 K N 3.833 124.258 120.400 0.042 0.000 2.358 948 K HA 0.585 4.905 4.320 -0.000 0.000 0.260 948 K C -1.090 175.558 176.600 0.081 0.000 0.956 948 K CA -0.251 56.070 56.287 0.056 0.000 0.834 948 K CB 1.543 34.063 32.500 0.033 0.000 1.102 948 K HN 0.458 nan 8.250 nan 0.000 0.431 949 L N 0.900 122.185 121.223 0.103 0.000 2.331 949 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 949 L C 0.098 177.010 176.870 0.070 0.000 1.022 949 L CA -0.852 54.061 54.840 0.122 0.000 0.812 949 L CB 1.791 43.962 42.059 0.186 0.000 1.257 949 L HN 0.357 nan 8.230 nan 0.000 0.435 950 S N 0.507 116.242 115.700 0.059 0.000 2.659 950 S HA 0.487 4.957 4.470 -0.000 0.000 0.312 950 S C 0.352 174.964 174.600 0.020 0.000 1.114 950 S CA -0.660 57.559 58.200 0.031 0.000 1.063 950 S CB 1.680 64.895 63.200 0.025 0.000 0.996 950 S HN 0.874 nan 8.310 nan 0.000 0.478 951 G N 4.240 113.041 108.800 0.001 0.000 3.014 951 G HA2 0.123 4.083 3.960 -0.000 0.000 0.239 951 G HA3 0.123 4.083 3.960 -0.000 0.000 0.239 951 G C -2.297 172.594 174.900 -0.014 0.000 1.249 951 G CA -0.552 44.534 45.100 -0.022 0.000 0.867 951 G HN 0.427 nan 8.290 nan 0.000 0.607 952 P HA 0.151 nan 4.420 nan 0.000 0.274 952 P C 0.448 177.746 177.300 -0.004 0.000 1.237 952 P CA -0.355 62.741 63.100 -0.008 0.000 0.793 952 P CB 1.158 32.850 31.700 -0.013 0.000 0.977 953 S N 0.000 115.702 115.700 0.003 0.000 2.498 953 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 953 S CA 0.000 58.202 58.200 0.003 0.000 1.107 953 S CB 0.000 63.203 63.200 0.005 0.000 0.593 953 S HN 0.000 nan 8.310 nan 0.000 0.517