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 1ab8_1_B DATA FIRST_RESID 875 DATA SEQUENCE EELYHQSYDC VCVMFASIPD FKEFYTESDV NKEGLECLRL LNEIIADFDD DATA SEQUENCE LLSKPKFSGV EKIKTIGSTY MAATGLSXXX XXXXXXXXXX QYMHIGTMVE DATA SEQUENCE FAYALVGKLD AINKHSFNDF KLRVGINHGP VIAGVIGAQK PQYDIWGNTV DATA SEQUENCE NVASRMDSTG VLDKIQVTEE TSLILQTLGY TCTCXXXXXX XXXXXXXTYF DATA SEQUENCE VN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 875 E C 0.000 176.619 176.600 0.032 0.000 1.382 875 E CA 0.000 56.415 56.400 0.025 0.000 0.976 875 E CB 0.000 29.711 29.700 0.018 0.000 0.812 876 E N 0.499 120.727 120.200 0.046 0.000 2.227 876 E HA 0.530 4.880 4.350 -0.000 0.000 0.282 876 E C -0.324 176.333 176.600 0.095 0.000 1.015 876 E CA -0.870 55.566 56.400 0.060 0.000 0.823 876 E CB 2.133 31.863 29.700 0.049 0.000 1.081 876 E HN 0.424 nan 8.360 nan 0.000 0.396 877 L N 4.161 125.453 121.223 0.115 0.000 2.315 877 L HA 0.142 4.482 4.340 -0.000 0.000 0.283 877 L C -0.745 176.286 176.870 0.268 0.000 1.089 877 L CA -0.586 54.348 54.840 0.156 0.000 0.833 877 L CB -0.071 42.044 42.059 0.095 0.000 1.170 877 L HN 0.390 nan 8.230 nan 0.000 0.442 878 Y N 7.138 127.493 120.300 0.090 0.000 2.650 878 Y HA 0.270 4.820 4.550 -0.000 0.000 0.342 878 Y C -0.106 175.853 175.900 0.099 0.000 1.110 878 Y CA -0.002 58.132 58.100 0.056 0.000 1.438 878 Y CB -0.447 38.061 38.460 0.079 0.000 1.181 878 Y HN 0.765 nan 8.280 nan 0.000 0.526 879 H N 3.707 122.854 119.070 0.128 0.000 3.012 879 H HA 0.651 5.207 4.556 -0.000 0.000 0.367 879 H C -1.715 173.631 175.328 0.030 0.000 1.211 879 H CA -1.237 54.889 56.048 0.131 0.000 1.139 879 H CB 1.745 31.539 29.762 0.055 0.000 1.838 879 H HN 0.567 nan 8.280 nan 0.000 0.550 880 Q N 1.058 120.956 119.800 0.163 0.000 2.281 880 Q HA 0.340 4.680 4.340 -0.000 0.000 0.263 880 Q C -1.153 174.841 176.000 -0.011 0.000 0.989 880 Q CA -0.450 55.340 55.803 -0.021 0.000 0.852 880 Q CB 2.863 31.572 28.738 -0.049 0.000 1.337 880 Q HN 0.717 nan 8.270 nan 0.000 0.418 881 S N 1.709 117.341 115.700 -0.113 0.000 2.578 881 S HA 0.771 5.240 4.470 -0.000 0.000 0.283 881 S C -1.460 172.960 174.600 -0.301 0.000 1.195 881 S CA -0.141 58.030 58.200 -0.049 0.000 1.050 881 S CB 0.473 63.679 63.200 0.009 0.000 1.012 881 S HN 0.438 nan 8.310 nan 0.000 0.511 882 Y N 1.143 121.483 120.300 0.065 0.000 2.524 882 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 882 Y C -0.090 175.840 175.900 0.049 0.000 1.005 882 Y CA -1.020 57.112 58.100 0.053 0.000 1.025 882 Y CB 1.667 40.164 38.460 0.061 0.000 1.275 882 Y HN 0.560 nan 8.280 nan 0.000 0.460 883 D N 0.612 121.121 120.400 0.182 0.000 2.350 883 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 883 D C -0.728 175.664 176.300 0.153 0.000 1.036 883 D CA -0.059 54.021 54.000 0.132 0.000 0.848 883 D CB 2.277 43.125 40.800 0.080 0.000 1.307 883 D HN 0.787 nan 8.370 nan 0.000 0.469 884 C N 3.202 122.598 119.300 0.160 0.000 3.044 884 C HA -0.082 4.378 4.460 -0.000 0.000 0.280 884 C C -0.355 174.842 174.990 0.345 0.000 1.109 884 C CA 0.360 59.526 59.018 0.246 0.000 2.542 884 C CB -2.514 25.381 27.740 0.258 0.000 1.546 884 C HN 0.377 nan 8.230 nan 0.000 0.467 885 V N 3.643 123.724 119.914 0.277 0.000 2.656 885 V HA 0.762 4.882 4.120 -0.000 0.000 0.307 885 V C 0.224 176.399 176.094 0.136 0.000 1.051 885 V CA -0.495 61.960 62.300 0.259 0.000 0.893 885 V CB 1.577 33.448 31.823 0.079 0.000 0.999 885 V HN 0.919 nan 8.190 nan 0.000 0.426 886 C N 5.835 125.151 119.300 0.026 0.000 2.325 886 C HA 0.743 5.203 4.460 -0.000 0.000 0.347 886 C C 0.243 175.183 174.990 -0.083 0.000 1.263 886 C CA 0.144 59.120 59.018 -0.071 0.000 1.806 886 C CB -0.025 27.573 27.740 -0.237 0.000 2.405 886 C HN 1.265 nan 8.230 nan 0.000 0.537 887 V N 8.890 128.765 119.914 -0.065 0.000 2.459 887 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 887 V C -0.549 175.470 176.094 -0.125 0.000 1.029 887 V CA -0.589 61.635 62.300 -0.128 0.000 0.874 887 V CB 1.552 33.314 31.823 -0.102 0.000 0.985 887 V HN 0.967 nan 8.190 nan 0.000 0.438 888 M N 6.787 126.246 119.600 -0.234 0.000 2.383 888 M HA 0.598 5.078 4.480 -0.000 0.000 0.325 888 M C -2.207 173.900 176.300 -0.321 0.000 1.092 888 M CA -0.461 54.742 55.300 -0.160 0.000 0.961 888 M CB 1.849 34.398 32.600 -0.084 0.000 1.672 888 M HN 0.701 nan 8.290 nan 0.000 0.438 889 F N 3.764 123.718 119.950 0.006 0.000 2.359 889 F HA 0.546 5.073 4.527 -0.000 0.000 0.369 889 F C 0.114 175.936 175.800 0.036 0.000 1.084 889 F CA -0.520 57.489 58.000 0.016 0.000 1.096 889 F CB 1.546 40.545 39.000 -0.002 0.000 1.335 889 F HN 0.695 nan 8.300 nan 0.000 0.457 890 A N 2.910 125.825 122.820 0.159 0.000 2.366 890 A HA 0.598 4.918 4.320 -0.000 0.000 0.322 890 A C 0.013 177.680 177.584 0.138 0.000 1.397 890 A CA -0.364 51.738 52.037 0.109 0.000 0.984 890 A CB -0.070 18.936 19.000 0.009 0.000 1.149 890 A HN 0.596 nan 8.150 nan 0.000 0.540 891 S N 2.039 117.812 115.700 0.122 0.000 2.578 891 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 891 S C -0.371 174.279 174.600 0.082 0.000 1.091 891 S CA -0.652 57.610 58.200 0.104 0.000 1.032 891 S CB 1.095 64.354 63.200 0.098 0.000 1.064 891 S HN 0.474 nan 8.310 nan 0.000 0.508 892 I N 3.020 123.627 120.570 0.062 0.000 2.317 892 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 892 I C -1.448 174.734 176.117 0.108 0.000 1.119 892 I CA -2.178 59.160 61.300 0.065 0.000 1.228 892 I CB 1.144 39.118 38.000 -0.043 0.000 1.476 892 I HN 0.602 nan 8.210 nan 0.000 0.514 893 P HA -0.139 nan 4.420 nan 0.000 0.222 893 P C 0.529 177.928 177.300 0.164 0.000 1.147 893 P CA 1.284 64.457 63.100 0.123 0.000 0.790 893 P CB 0.334 32.091 31.700 0.095 0.000 0.780 894 D N -1.493 119.035 120.400 0.213 0.000 2.349 894 D HA 0.003 4.643 4.640 -0.000 0.000 0.215 894 D C 1.475 177.977 176.300 0.336 0.000 1.016 894 D CA 0.048 54.199 54.000 0.251 0.000 0.870 894 D CB -0.549 40.401 40.800 0.250 0.000 0.917 894 D HN 0.115 nan 8.370 nan 0.000 0.524 895 F N 2.203 122.254 119.950 0.167 0.000 2.269 895 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 895 F C 2.183 178.139 175.800 0.260 0.000 1.082 895 F CA 1.180 59.265 58.000 0.141 0.000 1.360 895 F CB 0.178 39.088 39.000 -0.151 0.000 1.041 895 F HN -0.210 nan 8.300 nan 0.000 0.512 896 K N 0.248 120.878 120.400 0.383 0.000 2.217 896 K HA -0.209 4.111 4.320 -0.000 0.000 0.202 896 K C 2.136 178.887 176.600 0.252 0.000 1.051 896 K CA 1.448 57.911 56.287 0.294 0.000 0.952 896 K CB -0.161 32.449 32.500 0.184 0.000 0.736 896 K HN 0.458 nan 8.250 nan 0.000 0.453 897 E N -0.232 120.104 120.200 0.227 0.000 2.076 897 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 897 E C 1.823 178.526 176.600 0.170 0.000 0.979 897 E CA 0.494 56.997 56.400 0.171 0.000 0.807 897 E CB -0.219 29.568 29.700 0.146 0.000 0.761 897 E HN 0.278 nan 8.360 nan 0.000 0.454 898 F N 1.526 121.492 119.950 0.027 0.000 2.011 898 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 898 F C 0.833 176.588 175.800 -0.076 0.000 1.144 898 F CA 1.266 59.231 58.000 -0.058 0.000 1.185 898 F CB -0.835 38.104 39.000 -0.102 0.000 0.961 898 F HN 0.079 nan 8.300 nan 0.000 0.485 899 Y N 2.037 122.330 120.300 -0.012 0.000 3.036 899 Y HA -0.112 4.437 4.550 -0.000 0.000 0.354 899 Y C 1.257 177.078 175.900 -0.132 0.000 1.267 899 Y CA 0.738 58.803 58.100 -0.058 0.000 1.606 899 Y CB 0.531 39.098 38.460 0.179 0.000 1.164 899 Y HN 0.413 nan 8.280 nan 0.000 0.587 900 T N 0.285 114.412 114.554 -0.712 0.000 3.105 900 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 900 T C -0.242 174.251 174.700 -0.345 0.000 0.949 900 T CA 0.189 62.048 62.100 -0.402 0.000 0.959 900 T CB 0.027 68.700 68.868 -0.325 0.000 1.205 900 T HN 0.673 nan 8.240 nan 0.000 0.496 901 E N 0.917 120.841 120.200 -0.459 0.000 4.220 901 E HA -0.036 4.314 4.350 -0.000 0.000 0.160 901 E C -0.923 175.596 176.600 -0.135 0.000 1.630 901 E CA 0.431 56.688 56.400 -0.239 0.000 0.960 901 E CB -1.583 28.061 29.700 -0.095 0.000 1.061 901 E HN 0.551 nan 8.360 nan 0.000 0.360 902 S N 1.407 117.030 115.700 -0.128 0.000 2.679 902 S HA 0.178 4.647 4.470 -0.000 0.000 0.326 902 S C 0.202 174.753 174.600 -0.082 0.000 0.851 902 S CA 0.208 58.356 58.200 -0.086 0.000 0.787 902 S CB 0.702 63.855 63.200 -0.079 0.000 1.027 902 S HN 0.517 nan 8.310 nan 0.000 0.496 903 D N 2.120 122.487 120.400 -0.056 0.000 4.515 903 D HA -0.297 4.343 4.640 -0.000 0.000 0.300 903 D C 1.563 177.833 176.300 -0.051 0.000 0.559 903 D CA 2.557 56.529 54.000 -0.046 0.000 1.531 903 D CB -1.234 39.541 40.800 -0.042 0.000 0.894 903 D HN 0.532 nan 8.370 nan 0.000 0.374 904 V N -0.025 119.851 119.914 -0.063 0.000 2.392 904 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 904 V C 1.976 178.028 176.094 -0.070 0.000 1.059 904 V CA 2.313 64.575 62.300 -0.063 0.000 1.051 904 V CB -0.498 31.278 31.823 -0.078 0.000 0.658 904 V HN 0.277 nan 8.190 nan 0.000 0.455 905 N N -0.560 118.078 118.700 -0.104 0.000 2.395 905 N HA 0.022 4.762 4.740 -0.000 0.000 0.175 905 N C 0.669 176.136 175.510 -0.072 0.000 1.029 905 N CA 0.378 53.358 53.050 -0.116 0.000 0.897 905 N CB 0.066 38.422 38.487 -0.219 0.000 0.991 905 N HN 0.488 nan 8.380 nan 0.000 0.441 906 K N 0.660 121.024 120.400 -0.060 0.000 3.294 906 K HA -0.110 4.210 4.320 -0.000 0.000 0.277 906 K C -1.148 175.434 176.600 -0.031 0.000 1.235 906 K CA 0.308 56.577 56.287 -0.031 0.000 0.818 906 K CB -1.014 31.482 32.500 -0.008 0.000 1.371 906 K HN 0.078 nan 8.250 nan 0.000 0.520 907 E N -2.173 117.992 120.200 -0.059 0.000 2.340 907 E HA -0.270 4.080 4.350 -0.000 0.000 0.240 907 E C 0.837 177.406 176.600 -0.052 0.000 1.154 907 E CA 1.699 58.068 56.400 -0.051 0.000 0.717 907 E CB -1.963 27.733 29.700 -0.006 0.000 1.250 907 E HN 0.961 nan 8.360 nan 0.000 0.386 908 G N -0.572 108.127 108.800 -0.168 0.000 2.358 908 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.224 908 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.224 908 G C 0.882 175.798 174.900 0.026 0.000 1.073 908 G CA 0.464 45.436 45.100 -0.212 0.000 0.635 908 G HN 0.381 nan 8.290 nan 0.000 0.509 909 L N 1.493 122.750 121.223 0.057 0.000 2.089 909 L HA 0.004 4.344 4.340 -0.000 0.000 0.213 909 L C 2.519 179.446 176.870 0.095 0.000 1.079 909 L CA 3.102 57.995 54.840 0.088 0.000 0.758 909 L CB -0.293 41.801 42.059 0.058 0.000 0.891 909 L HN 0.412 nan 8.230 nan 0.000 0.433 910 E N -1.039 119.196 120.200 0.058 0.000 2.106 910 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 910 E C 2.324 179.033 176.600 0.182 0.000 0.984 910 E CA 1.453 57.906 56.400 0.089 0.000 0.806 910 E CB -0.673 29.053 29.700 0.045 0.000 0.750 910 E HN 0.609 nan 8.360 nan 0.000 0.458 911 C N 0.769 120.191 119.300 0.203 0.000 2.453 911 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 911 C C 2.783 178.084 174.990 0.518 0.000 1.262 911 C CA 0.240 59.533 59.018 0.460 0.000 1.718 911 C CB -1.134 26.854 27.740 0.414 0.000 2.031 911 C HN 0.370 nan 8.230 nan 0.000 0.480 912 L N 0.467 121.927 121.223 0.396 0.000 2.131 912 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 912 L C 2.831 179.810 176.870 0.182 0.000 1.092 912 L CA 1.498 56.507 54.840 0.281 0.000 0.759 912 L CB -0.810 41.374 42.059 0.209 0.000 0.903 912 L HN 0.404 nan 8.230 nan 0.000 0.435 913 R N -0.133 120.468 120.500 0.169 0.000 2.081 913 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 913 R C 2.251 178.618 176.300 0.111 0.000 1.131 913 R CA 1.166 57.334 56.100 0.113 0.000 0.960 913 R CB -0.421 29.940 30.300 0.101 0.000 0.856 913 R HN 0.190 nan 8.270 nan 0.000 0.436 914 L N 0.983 122.315 121.223 0.182 0.000 1.994 914 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 914 L C 2.091 179.011 176.870 0.084 0.000 1.071 914 L CA 1.499 56.437 54.840 0.164 0.000 0.745 914 L CB -0.624 41.590 42.059 0.258 0.000 0.892 914 L HN 0.105 nan 8.230 nan 0.000 0.431 915 L N 0.264 121.568 121.223 0.135 0.000 2.042 915 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 915 L C 2.298 179.071 176.870 -0.163 0.000 1.076 915 L CA 2.267 57.011 54.840 -0.160 0.000 0.749 915 L CB -1.277 40.594 42.059 -0.313 0.000 0.893 915 L HN 0.637 nan 8.230 nan 0.000 0.432 916 N N -0.944 117.721 118.700 -0.058 0.000 2.223 916 N HA -0.266 4.474 4.740 -0.000 0.000 0.185 916 N C 1.838 177.300 175.510 -0.079 0.000 1.016 916 N CA 1.141 54.156 53.050 -0.057 0.000 0.863 916 N CB 0.065 38.548 38.487 -0.006 0.000 0.983 916 N HN 0.493 nan 8.380 nan 0.000 0.429 917 E N 1.087 121.245 120.200 -0.069 0.000 2.107 917 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 917 E C 1.961 178.450 176.600 -0.185 0.000 0.982 917 E CA 0.889 57.240 56.400 -0.081 0.000 0.809 917 E CB -0.188 29.494 29.700 -0.029 0.000 0.756 917 E HN 0.455 nan 8.360 nan 0.000 0.459 918 I N 0.300 120.699 120.570 -0.284 0.000 2.202 918 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 918 I C 1.814 177.419 176.117 -0.854 0.000 1.091 918 I CA 0.541 61.494 61.300 -0.578 0.000 1.368 918 I CB -0.259 37.370 38.000 -0.618 0.000 1.058 918 I HN 0.184 nan 8.210 nan 0.000 0.410 919 I N 1.194 121.457 120.570 -0.513 0.000 2.202 919 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 919 I C 2.839 178.887 176.117 -0.115 0.000 1.091 919 I CA 1.534 62.661 61.300 -0.289 0.000 1.368 919 I CB -1.699 36.261 38.000 -0.068 0.000 1.058 919 I HN 0.140 nan 8.210 nan 0.000 0.410 920 A N 0.322 123.083 122.820 -0.097 0.000 2.019 920 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 920 A C 1.940 179.514 177.584 -0.016 0.000 1.164 920 A CA 1.817 53.841 52.037 -0.022 0.000 0.644 920 A CB -0.548 18.438 19.000 -0.022 0.000 0.805 920 A HN 0.348 nan 8.150 nan 0.000 0.449 921 D N -1.109 119.235 120.400 -0.094 0.000 2.162 921 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 921 D C 1.526 177.872 176.300 0.077 0.000 0.967 921 D CA 0.732 54.709 54.000 -0.038 0.000 0.840 921 D CB -0.275 40.467 40.800 -0.097 0.000 0.972 921 D HN 0.368 nan 8.370 nan 0.000 0.482 922 F N 1.641 121.481 119.950 -0.184 0.000 2.102 922 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 922 F C 2.051 177.767 175.800 -0.141 0.000 1.105 922 F CA 0.761 58.554 58.000 -0.344 0.000 1.239 922 F CB -1.005 37.580 39.000 -0.691 0.000 0.991 922 F HN -0.059 nan 8.300 nan 0.000 0.474 923 D N -0.017 120.522 120.400 0.230 0.000 2.149 923 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 923 D C 1.810 178.215 176.300 0.174 0.000 0.990 923 D CA 1.508 55.661 54.000 0.255 0.000 0.839 923 D CB -0.650 40.267 40.800 0.196 0.000 0.948 923 D HN 0.293 nan 8.370 nan 0.000 0.460 924 D N -0.225 120.249 120.400 0.124 0.000 2.263 924 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 924 D C 1.941 178.321 176.300 0.132 0.000 0.971 924 D CA 0.484 54.547 54.000 0.105 0.000 0.867 924 D CB -0.062 40.783 40.800 0.075 0.000 0.929 924 D HN 0.167 nan 8.370 nan 0.000 0.492 925 L N -0.286 121.021 121.223 0.140 0.000 2.156 925 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 925 L C 2.284 179.356 176.870 0.336 0.000 1.095 925 L CA 0.404 55.363 54.840 0.198 0.000 0.770 925 L CB -0.337 41.708 42.059 -0.022 0.000 0.914 925 L HN 0.172 nan 8.230 nan 0.000 0.439 926 L N -0.828 120.567 121.223 0.287 0.000 2.261 926 L HA -0.171 4.168 4.340 -0.000 0.000 0.216 926 L C 2.346 179.333 176.870 0.196 0.000 1.114 926 L CA 0.747 55.734 54.840 0.246 0.000 0.777 926 L CB -0.504 41.655 42.059 0.166 0.000 0.910 926 L HN 0.180 nan 8.230 nan 0.000 0.440 927 S N -1.381 114.421 115.700 0.170 0.000 2.527 927 S HA 0.030 4.500 4.470 -0.000 0.000 0.222 927 S C 0.641 175.314 174.600 0.122 0.000 0.985 927 S CA 0.357 58.629 58.200 0.120 0.000 0.921 927 S CB -0.026 63.229 63.200 0.092 0.000 0.772 927 S HN 0.183 nan 8.310 nan 0.000 0.529 928 K N 2.809 123.319 120.400 0.183 0.000 2.322 928 K HA 0.170 4.490 4.320 -0.000 0.000 0.283 928 K C -1.744 174.902 176.600 0.077 0.000 1.042 928 K CA -2.463 53.902 56.287 0.130 0.000 0.958 928 K CB 0.121 32.726 32.500 0.175 0.000 0.984 928 K HN 0.019 nan 8.250 nan 0.000 0.473 929 P HA -0.247 nan 4.420 nan 0.000 0.216 929 P C 1.100 178.363 177.300 -0.062 0.000 1.150 929 P CA 1.349 64.444 63.100 -0.008 0.000 0.843 929 P CB 0.372 32.060 31.700 -0.019 0.000 0.787 930 K N -0.558 119.738 120.400 -0.173 0.000 2.218 930 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 930 K C 0.542 176.864 176.600 -0.463 0.000 1.046 930 K CA 1.308 57.362 56.287 -0.389 0.000 0.933 930 K CB -0.303 31.816 32.500 -0.635 0.000 0.728 930 K HN 0.104 nan 8.250 nan 0.000 0.454 931 F N 0.088 120.077 119.950 0.066 0.000 2.850 931 F HA 0.181 4.708 4.527 0.000 0.000 0.329 931 F C 1.367 177.175 175.800 0.013 0.000 1.182 931 F CA -0.431 57.605 58.000 0.060 0.000 1.270 931 F CB 0.543 39.636 39.000 0.156 0.000 0.979 931 F HN -0.027 nan 8.300 nan 0.000 0.506 932 S N -0.967 114.806 115.700 0.122 0.000 2.442 932 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 932 S C 2.129 176.755 174.600 0.042 0.000 1.007 932 S CA 1.115 59.357 58.200 0.070 0.000 0.965 932 S CB -0.548 62.673 63.200 0.036 0.000 0.773 932 S HN 0.409 nan 8.310 nan 0.000 0.504 933 G N 0.671 109.501 108.800 0.050 0.000 2.985 933 G HA2 0.356 4.316 3.960 -0.000 0.000 0.209 933 G HA3 0.356 4.316 3.960 -0.000 0.000 0.209 933 G C 0.195 175.081 174.900 -0.024 0.000 1.165 933 G CA -0.195 44.916 45.100 0.018 0.000 0.776 933 G HN 0.410 nan 8.290 nan 0.000 0.541 934 V N 0.489 120.374 119.914 -0.047 0.000 2.546 934 V HA 0.442 4.562 4.120 -0.000 0.000 0.284 934 V C -0.349 175.615 176.094 -0.217 0.000 1.050 934 V CA -0.577 61.584 62.300 -0.231 0.000 0.981 934 V CB 1.631 33.148 31.823 -0.511 0.000 0.990 934 V HN 0.286 nan 8.190 nan 0.000 0.474 935 E N 3.746 123.790 120.200 -0.260 0.000 2.216 935 E HA 0.317 4.667 4.350 -0.000 0.000 0.260 935 E C -0.598 175.853 176.600 -0.247 0.000 0.880 935 E CA -0.586 55.690 56.400 -0.206 0.000 0.765 935 E CB 1.304 30.900 29.700 -0.173 0.000 1.174 935 E HN 0.568 nan 8.360 nan 0.000 0.417 936 K N 6.051 126.325 120.400 -0.211 0.000 2.297 936 K HA 0.136 4.456 4.320 -0.000 0.000 0.286 936 K C 0.427 176.877 176.600 -0.250 0.000 1.053 936 K CA -0.440 55.690 56.287 -0.261 0.000 0.940 936 K CB 0.472 32.861 32.500 -0.186 0.000 1.019 936 K HN 0.576 nan 8.250 nan 0.000 0.475 937 I N 2.942 123.342 120.570 -0.284 0.000 2.270 937 I HA 0.055 4.225 4.170 -0.000 0.000 0.239 937 I C 0.665 176.667 176.117 -0.193 0.000 1.080 937 I CA 1.084 62.273 61.300 -0.185 0.000 1.383 937 I CB -0.776 37.105 38.000 -0.199 0.000 1.097 937 I HN 0.735 nan 8.210 nan 0.000 0.420 938 K N -1.223 119.007 120.400 -0.284 0.000 3.328 938 K HA 0.224 4.544 4.320 -0.000 0.000 0.347 938 K C -1.129 175.292 176.600 -0.298 0.000 1.043 938 K CA -0.437 55.704 56.287 -0.244 0.000 0.775 938 K CB 1.198 33.608 32.500 -0.149 0.000 1.452 938 K HN 0.115 nan 8.250 nan 0.000 0.441 939 T N -0.433 114.008 114.554 -0.189 0.000 2.863 939 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 939 T C -0.345 174.313 174.700 -0.070 0.000 1.009 939 T CA -0.747 61.276 62.100 -0.128 0.000 0.989 939 T CB 0.886 69.711 68.868 -0.071 0.000 1.004 939 T HN 0.371 nan 8.240 nan 0.000 0.455 940 I N 2.818 123.371 120.570 -0.029 0.000 2.412 940 I HA 0.550 4.720 4.170 -0.000 0.000 0.279 940 I C 1.290 177.389 176.117 -0.031 0.000 1.063 940 I CA -0.255 61.034 61.300 -0.018 0.000 1.193 940 I CB 0.212 38.224 38.000 0.020 0.000 1.370 940 I HN 1.150 nan 8.210 nan 0.000 0.479 941 G N 4.911 113.675 108.800 -0.060 0.000 2.595 941 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.297 941 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.297 941 G C 0.808 175.621 174.900 -0.145 0.000 1.181 941 G CA 0.557 45.600 45.100 -0.094 0.000 0.963 941 G HN 0.652 nan 8.290 nan 0.000 0.541 942 S N -0.373 115.225 115.700 -0.171 0.000 2.540 942 S HA 0.431 4.900 4.470 -0.000 0.000 0.218 942 S C 0.824 175.375 174.600 -0.082 0.000 0.977 942 S CA 1.216 59.259 58.200 -0.261 0.000 0.918 942 S CB 0.470 63.393 63.200 -0.461 0.000 0.806 942 S HN 0.917 nan 8.310 nan 0.000 0.496 943 T N 2.647 117.201 114.554 0.000 0.000 2.884 943 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 943 T C -1.102 173.684 174.700 0.144 0.000 0.998 943 T CA 0.034 62.194 62.100 0.099 0.000 1.124 943 T CB 0.358 69.299 68.868 0.122 0.000 0.931 943 T HN 0.342 nan 8.240 nan 0.000 0.531 944 Y N 3.133 123.461 120.300 0.046 0.000 2.341 944 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 944 Y C -0.170 175.685 175.900 -0.075 0.000 1.014 944 Y CA -1.010 57.104 58.100 0.023 0.000 1.111 944 Y CB 1.249 39.764 38.460 0.090 0.000 1.194 944 Y HN 0.518 nan 8.280 nan 0.000 0.462 945 M N 5.825 125.197 119.600 -0.379 0.000 2.190 945 M HA 0.761 5.241 4.480 -0.000 0.000 0.312 945 M C -1.581 174.428 176.300 -0.485 0.000 0.990 945 M CA -0.380 54.618 55.300 -0.503 0.000 0.927 945 M CB 0.935 33.198 32.600 -0.562 0.000 1.571 945 M HN 0.800 nan 8.290 nan 0.000 0.427 946 A N 3.670 126.264 122.820 -0.377 0.000 2.486 946 A HA 1.073 5.393 4.320 -0.000 0.000 0.289 946 A C -1.683 175.701 177.584 -0.333 0.000 1.176 946 A CA -0.437 51.394 52.037 -0.344 0.000 0.757 946 A CB 1.840 20.642 19.000 -0.329 0.000 1.337 946 A HN 1.087 nan 8.150 nan 0.000 0.423 947 A N -0.226 122.404 122.820 -0.317 0.000 2.582 947 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 947 A C -0.494 176.978 177.584 -0.186 0.000 1.059 947 A CA 0.210 52.107 52.037 -0.234 0.000 0.705 947 A CB 0.577 19.459 19.000 -0.197 0.000 1.279 947 A HN 1.978 nan 8.150 nan 0.000 0.404 948 T N -0.632 113.859 114.554 -0.105 0.000 2.859 948 T HA 0.719 5.069 4.350 -0.000 0.000 0.281 948 T C 0.938 175.744 174.700 0.176 0.000 1.005 948 T CA 0.205 62.314 62.100 0.016 0.000 1.025 948 T CB 1.559 70.469 68.868 0.069 0.000 0.977 948 T HN 2.587 nan 8.240 nan 0.000 0.458 949 G N 1.446 110.305 108.800 0.099 0.000 2.211 949 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 949 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 949 G C 0.574 175.423 174.900 -0.085 0.000 0.997 949 G CA -0.131 44.974 45.100 0.008 0.000 0.652 949 G HN 0.747 nan 8.290 nan 0.000 0.500 950 L N 1.714 122.820 121.223 -0.196 0.000 2.675 950 L HA 0.327 4.667 4.340 -0.000 0.000 0.239 950 L C 1.333 178.151 176.870 -0.087 0.000 1.151 950 L CA 0.502 55.072 54.840 -0.451 0.000 0.905 950 L CB -0.710 41.086 42.059 -0.438 0.000 1.057 950 L HN 0.388 nan 8.230 nan 0.000 0.435 966 Y N -2.488 117.912 120.300 0.167 0.000 2.654 966 Y HA 0.572 5.122 4.550 -0.000 0.000 0.317 966 Y C 2.571 178.501 175.900 0.052 0.000 0.905 966 Y CA 2.140 60.258 58.100 0.029 0.000 0.918 966 Y CB -0.868 37.588 38.460 -0.007 0.000 1.421 966 Y HN 1.191 nan 8.280 nan 0.000 0.569 967 M N 1.542 121.219 119.600 0.127 0.000 2.080 967 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 967 M C 1.888 178.255 176.300 0.111 0.000 1.068 967 M CA 3.223 58.587 55.300 0.107 0.000 1.109 967 M CB -2.643 30.015 32.600 0.096 0.000 1.342 967 M HN 1.219 nan 8.290 nan 0.000 0.405 968 H N -1.597 117.468 119.070 -0.008 0.000 2.543 968 H HA 0.130 4.686 4.556 -0.000 0.000 0.286 968 H C 1.643 176.945 175.328 -0.044 0.000 1.037 968 H CA 1.583 57.621 56.048 -0.017 0.000 1.250 968 H CB -0.502 29.251 29.762 -0.015 0.000 1.373 968 H HN 0.628 nan 8.280 nan 0.000 0.580 969 I N 0.670 120.972 120.570 -0.446 0.000 2.852 969 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 969 I C 2.597 178.538 176.117 -0.293 0.000 1.179 969 I CA 0.762 61.795 61.300 -0.444 0.000 1.480 969 I CB -0.047 37.681 38.000 -0.455 0.000 1.111 969 I HN 0.540 nan 8.210 nan 0.000 0.441 970 G N 0.153 108.845 108.800 -0.180 0.000 2.464 970 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 970 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 970 G C 1.603 176.446 174.900 -0.096 0.000 1.138 970 G CA 0.753 45.750 45.100 -0.172 0.000 0.793 970 G HN 0.215 nan 8.290 nan 0.000 0.539 971 T N 1.027 115.573 114.554 -0.013 0.000 2.857 971 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 971 T C 2.296 177.051 174.700 0.090 0.000 1.048 971 T CA 1.137 63.295 62.100 0.097 0.000 1.139 971 T CB -0.131 68.809 68.868 0.120 0.000 0.874 971 T HN 0.144 nan 8.240 nan 0.000 0.455 972 M N 1.064 120.625 119.600 -0.065 0.000 2.229 972 M HA 0.029 4.508 4.480 -0.000 0.000 0.264 972 M C 1.973 178.188 176.300 -0.141 0.000 1.063 972 M CA 0.938 56.177 55.300 -0.102 0.000 1.114 972 M CB -0.475 32.023 32.600 -0.169 0.000 1.387 972 M HN 0.056 nan 8.290 nan 0.000 0.420 973 V N -0.380 119.358 119.914 -0.294 0.000 2.591 973 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 973 V C 2.215 177.964 176.094 -0.575 0.000 1.053 973 V CA 1.262 63.234 62.300 -0.547 0.000 1.068 973 V CB -0.710 30.610 31.823 -0.839 0.000 0.689 973 V HN 0.354 nan 8.190 nan 0.000 0.462 974 E N -0.348 119.767 120.200 -0.142 0.000 2.152 974 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 974 E C 1.952 178.728 176.600 0.293 0.000 0.983 974 E CA 1.048 57.564 56.400 0.194 0.000 0.818 974 E CB -0.261 29.661 29.700 0.371 0.000 0.758 974 E HN 0.643 nan 8.360 nan 0.000 0.467 975 F N 1.472 121.390 119.950 -0.054 0.000 2.206 975 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 975 F C 2.186 177.713 175.800 -0.454 0.000 1.090 975 F CA 1.263 58.885 58.000 -0.630 0.000 1.323 975 F CB -0.087 38.490 39.000 -0.705 0.000 1.028 975 F HN -0.031 nan 8.300 nan 0.000 0.492 976 A N -0.637 122.008 122.820 -0.293 0.000 1.968 976 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 976 A C 1.932 179.380 177.584 -0.227 0.000 1.169 976 A CA 1.278 53.114 52.037 -0.334 0.000 0.638 976 A CB -1.274 17.587 19.000 -0.231 0.000 0.812 976 A HN 0.488 nan 8.150 nan 0.000 0.446 977 Y N -0.095 120.113 120.300 -0.153 0.000 2.200 977 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 977 Y C 2.934 178.735 175.900 -0.166 0.000 1.137 977 Y CA 0.267 58.309 58.100 -0.096 0.000 1.163 977 Y CB -1.173 37.293 38.460 0.011 0.000 0.988 977 Y HN 0.327 nan 8.280 nan 0.000 0.518 978 A N -0.124 122.662 122.820 -0.056 0.000 2.019 978 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 978 A C 2.318 179.652 177.584 -0.416 0.000 1.164 978 A CA 1.319 53.249 52.037 -0.179 0.000 0.644 978 A CB -1.022 17.866 19.000 -0.187 0.000 0.805 978 A HN 0.461 nan 8.150 nan 0.000 0.449 979 L N -0.767 120.038 121.223 -0.698 0.000 2.109 979 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 979 L C 2.464 179.058 176.870 -0.461 0.000 1.086 979 L CA 0.814 55.051 54.840 -1.006 0.000 0.760 979 L CB -0.631 40.570 42.059 -1.430 0.000 0.910 979 L HN 0.234 nan 8.230 nan 0.000 0.437 980 V N 0.482 120.245 119.914 -0.252 0.000 2.295 980 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 980 V C 2.669 178.742 176.094 -0.034 0.000 1.049 980 V CA 2.062 64.316 62.300 -0.078 0.000 1.024 980 V CB -1.368 30.442 31.823 -0.020 0.000 0.648 980 V HN 0.555 nan 8.190 nan 0.000 0.447 981 G N -0.641 108.130 108.800 -0.047 0.000 2.448 981 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 981 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 981 G C 1.652 176.543 174.900 -0.016 0.000 1.127 981 G CA 1.049 46.132 45.100 -0.029 0.000 0.766 981 G HN 0.450 nan 8.290 nan 0.000 0.552 982 K N -0.363 120.042 120.400 0.007 0.000 2.186 982 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 982 K C 2.272 178.926 176.600 0.090 0.000 1.052 982 K CA 0.113 56.439 56.287 0.065 0.000 0.965 982 K CB -0.275 32.318 32.500 0.156 0.000 0.746 982 K HN 0.257 nan 8.250 nan 0.000 0.457 983 L N 0.601 121.926 121.223 0.170 0.000 2.141 983 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 983 L C 0.996 177.886 176.870 0.034 0.000 1.094 983 L CA 1.475 56.394 54.840 0.131 0.000 0.763 983 L CB -0.210 41.969 42.059 0.201 0.000 0.908 983 L HN 0.269 nan 8.230 nan 0.000 0.437 984 D N 0.222 120.622 120.400 -0.000 0.000 2.097 984 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 984 D C 2.180 178.395 176.300 -0.141 0.000 0.984 984 D CA 1.427 55.396 54.000 -0.051 0.000 0.826 984 D CB -0.079 40.694 40.800 -0.045 0.000 0.973 984 D HN 0.333 nan 8.370 nan 0.000 0.460 985 A N 0.470 123.188 122.820 -0.169 0.000 2.076 985 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 985 A C 2.264 179.513 177.584 -0.558 0.000 1.160 985 A CA 0.880 52.706 52.037 -0.352 0.000 0.653 985 A CB -0.612 18.259 19.000 -0.215 0.000 0.801 985 A HN 0.239 nan 8.150 nan 0.000 0.455 986 I N -1.074 119.336 120.570 -0.266 0.000 2.703 986 I HA -0.144 4.026 4.170 -0.000 0.000 0.259 986 I C 2.032 178.060 176.117 -0.148 0.000 1.151 986 I CA 0.775 61.969 61.300 -0.177 0.000 1.470 986 I CB -0.416 37.541 38.000 -0.072 0.000 1.112 986 I HN 0.433 nan 8.210 nan 0.000 0.437 987 N N 1.473 120.099 118.700 -0.123 0.000 2.244 987 N HA -0.201 4.538 4.740 -0.000 0.000 0.183 987 N C 1.634 177.024 175.510 -0.201 0.000 1.016 987 N CA 0.985 53.964 53.050 -0.120 0.000 0.866 987 N CB 0.050 38.490 38.487 -0.077 0.000 0.980 987 N HN 0.420 nan 8.380 nan 0.000 0.430 988 K N -0.141 120.104 120.400 -0.259 0.000 2.459 988 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 988 K C 0.769 177.164 176.600 -0.342 0.000 1.030 988 K CA 1.035 57.163 56.287 -0.265 0.000 1.026 988 K CB 0.012 32.405 32.500 -0.177 0.000 0.809 988 K HN 0.425 nan 8.250 nan 0.000 0.504 989 H N -0.059 118.772 119.070 -0.398 0.000 2.604 989 H HA 0.095 4.651 4.556 -0.000 0.000 0.273 989 H C 1.326 176.331 175.328 -0.538 0.000 0.971 989 H CA 0.531 56.318 56.048 -0.434 0.000 1.249 989 H CB 0.857 30.499 29.762 -0.200 0.000 1.449 989 H HN 0.367 nan 8.280 nan 0.000 0.512 990 S N 0.044 115.578 115.700 -0.275 0.000 2.557 990 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 990 S C -0.093 174.460 174.600 -0.078 0.000 0.969 990 S CA -0.574 57.552 58.200 -0.123 0.000 0.927 990 S CB -0.518 62.691 63.200 0.015 0.000 0.806 990 S HN 0.303 nan 8.310 nan 0.000 0.489 991 F N 1.127 121.090 119.950 0.022 0.000 2.969 991 F HA -0.188 4.339 4.527 -0.000 0.000 0.273 991 F C 0.114 175.874 175.800 -0.067 0.000 0.986 991 F CA 0.299 58.291 58.000 -0.013 0.000 0.926 991 F CB -2.667 36.335 39.000 0.002 0.000 0.887 991 F HN 0.364 nan 8.300 nan 0.000 0.816 992 N N -0.461 118.190 118.700 -0.083 0.000 2.469 992 N HA 0.580 5.320 4.740 -0.000 0.000 0.286 992 N C -0.816 174.517 175.510 -0.295 0.000 1.275 992 N CA -0.997 51.879 53.050 -0.290 0.000 0.790 992 N CB 1.322 39.450 38.487 -0.597 0.000 1.446 992 N HN 0.160 nan 8.380 nan 0.000 0.501 993 D N 0.310 120.457 120.400 -0.421 0.000 2.886 993 D HA 0.268 4.908 4.640 -0.000 0.000 0.355 993 D C -1.204 174.969 176.300 -0.211 0.000 1.274 993 D CA -0.308 53.553 54.000 -0.232 0.000 0.836 993 D CB -0.119 40.603 40.800 -0.130 0.000 1.109 993 D HN 0.207 nan 8.370 nan 0.000 0.488 994 F N 1.166 121.093 119.950 -0.039 0.000 2.418 994 F HA 0.414 4.941 4.527 -0.000 0.000 0.341 994 F C 1.032 176.834 175.800 0.004 0.000 1.120 994 F CA -0.143 57.845 58.000 -0.020 0.000 1.232 994 F CB 0.883 39.867 39.000 -0.027 0.000 1.175 994 F HN -0.178 nan 8.300 nan 0.000 0.569 995 K N 2.751 123.305 120.400 0.255 0.000 2.427 995 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 995 K C -1.187 175.487 176.600 0.122 0.000 0.931 995 K CA -0.742 55.629 56.287 0.140 0.000 0.793 995 K CB 2.303 34.856 32.500 0.089 0.000 1.211 995 K HN 0.461 nan 8.250 nan 0.000 0.426 996 L N 2.836 124.109 121.223 0.085 0.000 2.326 996 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 996 L C 0.088 176.988 176.870 0.049 0.000 1.092 996 L CA -0.398 54.479 54.840 0.061 0.000 0.810 996 L CB 0.934 43.001 42.059 0.015 0.000 1.153 996 L HN 0.498 nan 8.230 nan 0.000 0.439 997 R N 4.118 124.653 120.500 0.058 0.000 2.352 997 R HA 0.389 4.729 4.340 -0.000 0.000 0.304 997 R C -1.645 174.701 176.300 0.077 0.000 1.104 997 R CA -0.441 55.697 56.100 0.063 0.000 0.991 997 R CB 1.116 31.457 30.300 0.067 0.000 1.140 997 R HN 0.391 nan 8.270 nan 0.000 0.540 998 V N 2.437 122.395 119.914 0.073 0.000 2.567 998 V HA 0.588 4.708 4.120 -0.000 0.000 0.289 998 V C 0.709 176.869 176.094 0.111 0.000 1.049 998 V CA -0.499 61.846 62.300 0.076 0.000 0.969 998 V CB 1.728 33.566 31.823 0.025 0.000 0.995 998 V HN 0.813 nan 8.190 nan 0.000 0.471 999 G N 4.590 113.466 108.800 0.126 0.000 2.702 999 G HA2 0.712 4.672 3.960 -0.000 0.000 0.295 999 G HA3 0.712 4.672 3.960 -0.000 0.000 0.295 999 G C -1.061 173.910 174.900 0.119 0.000 1.446 999 G CA -0.372 44.809 45.100 0.135 0.000 0.983 999 G HN 0.546 nan 8.290 nan 0.000 0.520 1000 I N 1.788 122.400 120.570 0.070 0.000 2.603 1000 I HA 0.515 4.685 4.170 -0.000 0.000 0.300 1000 I C -0.397 175.748 176.117 0.045 0.000 1.017 1000 I CA -0.948 60.370 61.300 0.032 0.000 1.098 1000 I CB 2.603 40.581 38.000 -0.037 0.000 1.279 1000 I HN 0.509 nan 8.210 nan 0.000 0.437 1001 N N 3.435 122.164 118.700 0.049 0.000 2.636 1001 N HA 0.306 5.046 4.740 -0.000 0.000 0.261 1001 N C -1.748 173.812 175.510 0.083 0.000 1.195 1001 N CA -0.565 52.529 53.050 0.073 0.000 0.902 1001 N CB 1.910 40.426 38.487 0.049 0.000 1.627 1001 N HN 0.710 nan 8.380 nan 0.000 0.491 1002 H N 0.887 119.935 119.070 -0.038 0.000 2.771 1002 H HA 0.896 5.452 4.556 0.000 0.000 0.367 1002 H C -0.209 175.125 175.328 0.011 0.000 1.172 1002 H CA -0.174 55.853 56.048 -0.035 0.000 1.186 1002 H CB 1.908 31.622 29.762 -0.079 0.000 1.790 1002 H HN 0.865 nan 8.280 nan 0.000 0.556 1003 G N 0.493 109.241 108.800 -0.087 0.000 2.356 1003 G HA2 0.179 4.139 3.960 -0.000 0.000 0.288 1003 G HA3 0.179 4.139 3.960 -0.000 0.000 0.288 1003 G C -3.451 171.468 174.900 0.031 0.000 1.302 1003 G CA -1.107 43.929 45.100 -0.108 0.000 0.887 1003 G HN 0.543 nan 8.290 nan 0.000 0.521 1004 P HA 0.553 nan 4.420 nan 0.000 0.271 1004 P C -0.523 176.833 177.300 0.094 0.000 1.216 1004 P CA -0.252 62.895 63.100 0.079 0.000 0.776 1004 P CB 1.613 33.344 31.700 0.052 0.000 0.881 1005 V N 3.696 123.699 119.914 0.149 0.000 3.147 1005 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 1005 V C -0.579 175.655 176.094 0.234 0.000 1.209 1005 V CA -0.634 61.763 62.300 0.162 0.000 1.023 1005 V CB 2.467 34.366 31.823 0.127 0.000 1.059 1005 V HN 0.326 nan 8.190 nan 0.000 0.435 1006 I N 2.830 123.540 120.570 0.233 0.000 2.420 1006 I HA 0.644 4.814 4.170 -0.000 0.000 0.282 1006 I C 0.300 176.606 176.117 0.314 0.000 1.019 1006 I CA -0.472 60.990 61.300 0.269 0.000 1.130 1006 I CB 1.668 39.788 38.000 0.200 0.000 1.262 1006 I HN 0.693 nan 8.210 nan 0.000 0.454 1007 A N 4.765 127.776 122.820 0.318 0.000 2.316 1007 A HA 0.917 5.237 4.320 -0.000 0.000 0.284 1007 A C 0.277 177.952 177.584 0.153 0.000 1.115 1007 A CA -0.122 51.958 52.037 0.073 0.000 0.812 1007 A CB 0.891 19.968 19.000 0.129 0.000 1.064 1007 A HN 0.882 nan 8.150 nan 0.000 0.489 1008 G N -0.919 107.866 108.800 -0.026 0.000 2.489 1008 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 1008 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 1008 G C -1.690 173.288 174.900 0.130 0.000 1.487 1008 G CA -0.423 44.800 45.100 0.205 0.000 0.795 1008 G HN 1.046 nan 8.290 nan 0.000 0.513 1009 V N 0.725 120.697 119.914 0.096 0.000 2.435 1009 V HA 0.641 4.761 4.120 -0.000 0.000 0.290 1009 V C -0.396 175.764 176.094 0.110 0.000 1.030 1009 V CA -0.580 61.751 62.300 0.052 0.000 0.881 1009 V CB 1.210 32.957 31.823 -0.127 0.000 0.983 1009 V HN 0.595 nan 8.190 nan 0.000 0.445 1010 I N 3.233 123.894 120.570 0.152 0.000 2.530 1010 I HA 0.890 5.060 4.170 -0.000 0.000 0.297 1010 I C 0.450 176.613 176.117 0.077 0.000 1.011 1010 I CA 0.178 61.537 61.300 0.099 0.000 1.107 1010 I CB 1.719 39.794 38.000 0.126 0.000 1.285 1010 I HN 0.911 nan 8.210 nan 0.000 0.436 1011 G N 3.356 112.181 108.800 0.042 0.000 2.895 1011 G HA2 0.229 4.189 3.960 -0.000 0.000 0.686 1011 G HA3 0.229 4.189 3.960 -0.000 0.000 0.686 1011 G C 0.262 175.179 174.900 0.030 0.000 1.108 1011 G CA -0.209 44.912 45.100 0.035 0.000 0.761 1011 G HN 1.016 nan 8.290 nan 0.000 0.611 1012 A N 1.740 124.574 122.820 0.023 0.000 1.840 1012 A HA 0.347 4.667 4.320 -0.000 0.000 0.214 1012 A C 1.497 179.093 177.584 0.019 0.000 1.198 1012 A CA 2.277 54.326 52.037 0.021 0.000 0.608 1012 A CB -0.328 18.682 19.000 0.017 0.000 0.839 1012 A HN 1.059 nan 8.150 nan 0.000 0.443 1013 Q N -0.400 119.410 119.800 0.018 0.000 2.299 1013 Q HA 0.384 4.724 4.340 -0.000 0.000 0.246 1013 Q C -0.580 175.431 176.000 0.017 0.000 0.935 1013 Q CA 0.043 55.855 55.803 0.015 0.000 0.887 1013 Q CB 0.475 29.221 28.738 0.014 0.000 1.223 1013 Q HN 0.372 nan 8.270 nan 0.000 0.439 1014 K N 1.965 122.374 120.400 0.014 0.000 3.730 1014 K HA -0.201 4.119 4.320 -0.000 0.000 0.276 1014 K C -2.380 174.231 176.600 0.018 0.000 0.904 1014 K CA 0.078 56.372 56.287 0.013 0.000 0.741 1014 K CB -1.336 31.171 32.500 0.011 0.000 1.542 1014 K HN 0.474 nan 8.250 nan 0.000 0.446 1015 P HA -0.069 nan 4.420 nan 0.000 0.267 1015 P C -0.495 176.819 177.300 0.023 0.000 1.209 1015 P CA 0.374 63.487 63.100 0.022 0.000 0.763 1015 P CB 0.609 32.314 31.700 0.008 0.000 0.816 1016 Q N 2.584 122.412 119.800 0.046 0.000 2.337 1016 Q HA 0.334 4.674 4.340 -0.000 0.000 0.266 1016 Q C -1.224 174.822 176.000 0.077 0.000 1.023 1016 Q CA -0.934 54.898 55.803 0.049 0.000 0.829 1016 Q CB 1.586 30.344 28.738 0.033 0.000 1.306 1016 Q HN 0.410 nan 8.270 nan 0.000 0.449 1017 Y N 2.665 122.921 120.300 -0.074 0.000 2.556 1017 Y HA 0.174 4.724 4.550 -0.000 0.000 0.352 1017 Y C -0.690 175.141 175.900 -0.116 0.000 1.006 1017 Y CA 0.035 58.087 58.100 -0.080 0.000 1.277 1017 Y CB 0.452 38.842 38.460 -0.117 0.000 1.136 1017 Y HN 0.682 nan 8.280 nan 0.000 0.523 1018 D N 4.052 124.219 120.400 -0.389 0.000 2.564 1018 D HA 0.429 5.069 4.640 -0.000 0.000 0.273 1018 D C -1.041 174.813 176.300 -0.743 0.000 1.192 1018 D CA -0.291 53.327 54.000 -0.636 0.000 1.080 1018 D CB 1.444 41.553 40.800 -1.152 0.000 1.160 1018 D HN 0.381 nan 8.370 nan 0.000 0.607 1019 I N 1.522 121.682 120.570 -0.683 0.000 2.468 1019 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 1019 I C -0.919 174.976 176.117 -0.371 0.000 1.038 1019 I CA -0.527 60.560 61.300 -0.355 0.000 1.083 1019 I CB 0.557 38.426 38.000 -0.218 0.000 1.223 1019 I HN 0.343 nan 8.210 nan 0.000 0.443 1020 W N 4.835 126.117 121.300 -0.031 0.000 2.576 1020 W HA 0.800 5.460 4.660 -0.000 0.000 0.360 1020 W C 0.784 177.310 176.519 0.012 0.000 1.109 1020 W CA -0.111 57.231 57.345 -0.005 0.000 1.237 1020 W CB 1.526 30.976 29.460 -0.017 0.000 1.369 1020 W HN 0.757 nan 8.180 nan 0.000 0.609 1021 G N 0.557 109.518 108.800 0.267 0.000 2.359 1021 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.303 1021 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.303 1021 G C -0.395 174.565 174.900 0.099 0.000 1.293 1021 G CA -0.605 44.586 45.100 0.152 0.000 0.964 1021 G HN 0.442 nan 8.290 nan 0.000 0.531 1022 N N -0.916 117.821 118.700 0.062 0.000 2.409 1022 N HA 0.065 4.805 4.740 -0.000 0.000 0.174 1022 N C 2.494 178.019 175.510 0.026 0.000 1.037 1022 N CA 1.735 54.806 53.050 0.036 0.000 0.898 1022 N CB 0.182 38.681 38.487 0.019 0.000 1.010 1022 N HN 0.772 nan 8.380 nan 0.000 0.445 1023 T N -1.822 112.748 114.554 0.026 0.000 2.962 1023 T HA -0.011 4.339 4.350 -0.000 0.000 0.270 1023 T C 1.777 176.509 174.700 0.053 0.000 1.088 1023 T CA 0.823 62.929 62.100 0.010 0.000 1.127 1023 T CB -0.417 68.442 68.868 -0.014 0.000 0.883 1023 T HN -0.114 nan 8.240 nan 0.000 0.493 1024 V N 2.225 122.187 119.914 0.081 0.000 2.331 1024 V HA -0.002 4.118 4.120 -0.000 0.000 0.242 1024 V C 2.689 178.854 176.094 0.118 0.000 1.034 1024 V CA 1.927 64.320 62.300 0.155 0.000 1.027 1024 V CB -0.924 30.978 31.823 0.132 0.000 0.667 1024 V HN 0.619 nan 8.190 nan 0.000 0.457 1025 N N -0.089 118.633 118.700 0.036 0.000 2.348 1025 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 1025 N C 1.424 176.904 175.510 -0.051 0.000 1.019 1025 N CA 1.296 54.320 53.050 -0.043 0.000 0.880 1025 N CB 0.024 38.502 38.487 -0.016 0.000 0.965 1025 N HN 0.270 nan 8.380 nan 0.000 0.437 1026 V N -0.049 119.864 119.914 -0.002 0.000 2.535 1026 V HA 0.065 4.185 4.120 -0.000 0.000 0.246 1026 V C 2.309 178.419 176.094 0.027 0.000 1.045 1026 V CA 1.341 63.641 62.300 -0.001 0.000 1.058 1026 V CB -0.728 31.096 31.823 0.002 0.000 0.689 1026 V HN 0.460 nan 8.190 nan 0.000 0.461 1027 A N -0.181 122.695 122.820 0.093 0.000 1.883 1027 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 1027 A C 2.575 180.283 177.584 0.206 0.000 1.186 1027 A CA 2.432 54.589 52.037 0.200 0.000 0.624 1027 A CB -0.894 18.297 19.000 0.318 0.000 0.822 1027 A HN 0.504 nan 8.150 nan 0.000 0.444 1028 S N -0.631 115.030 115.700 -0.065 0.000 2.368 1028 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 1028 S C 2.212 176.669 174.600 -0.240 0.000 1.030 1028 S CA 1.655 59.488 58.200 -0.611 0.000 0.999 1028 S CB -0.409 62.150 63.200 -1.067 0.000 0.844 1028 S HN 0.608 nan 8.310 nan 0.000 0.459 1029 R N -0.448 119.972 120.500 -0.133 0.000 2.120 1029 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 1029 R C 2.135 178.427 176.300 -0.013 0.000 1.123 1029 R CA 1.538 57.597 56.100 -0.067 0.000 0.975 1029 R CB -0.217 30.057 30.300 -0.043 0.000 0.866 1029 R HN 0.382 nan 8.270 nan 0.000 0.446 1030 M N 1.006 120.617 119.600 0.018 0.000 2.159 1030 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 1030 M C 1.769 178.121 176.300 0.086 0.000 1.063 1030 M CA 1.455 56.789 55.300 0.057 0.000 1.110 1030 M CB -1.061 31.582 32.600 0.072 0.000 1.374 1030 M HN 0.173 nan 8.290 nan 0.000 0.411 1031 D N 0.334 120.782 120.400 0.080 0.000 2.075 1031 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 1031 D C 1.835 178.170 176.300 0.059 0.000 0.985 1031 D CA 2.247 56.304 54.000 0.094 0.000 0.834 1031 D CB -0.159 40.719 40.800 0.130 0.000 0.987 1031 D HN 0.362 nan 8.370 nan 0.000 0.452 1032 S N -1.069 114.635 115.700 0.006 0.000 2.465 1032 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 1032 S C 1.744 176.360 174.600 0.026 0.000 1.000 1032 S CA 1.718 59.919 58.200 0.001 0.000 0.964 1032 S CB -0.890 62.284 63.200 -0.043 0.000 0.763 1032 S HN 0.455 nan 8.310 nan 0.000 0.512 1033 T N -2.416 112.164 114.554 0.044 0.000 3.132 1033 T HA 0.531 4.881 4.350 -0.000 0.000 0.274 1033 T C 0.837 175.609 174.700 0.119 0.000 1.011 1033 T CA -0.015 62.123 62.100 0.063 0.000 0.899 1033 T CB 0.222 69.118 68.868 0.047 0.000 1.089 1033 T HN 0.375 nan 8.240 nan 0.000 0.543 1034 G N 1.005 109.885 108.800 0.133 0.000 2.516 1034 G HA2 0.542 4.502 3.960 -0.000 0.000 0.276 1034 G HA3 0.542 4.502 3.960 -0.000 0.000 0.276 1034 G C -0.952 174.035 174.900 0.144 0.000 1.390 1034 G CA -0.457 44.770 45.100 0.211 0.000 1.050 1034 G HN 0.385 nan 8.290 nan 0.000 0.519 1035 V N 0.437 120.392 119.914 0.067 0.000 2.656 1035 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 1035 V C -0.026 176.021 176.094 -0.079 0.000 1.051 1035 V CA -0.993 61.248 62.300 -0.098 0.000 0.893 1035 V CB 1.722 33.296 31.823 -0.416 0.000 0.999 1035 V HN 0.506 nan 8.190 nan 0.000 0.426 1036 L N 3.412 124.608 121.223 -0.046 0.000 2.573 1036 L HA 0.027 4.367 4.340 -0.000 0.000 0.290 1036 L C 1.347 178.194 176.870 -0.038 0.000 1.247 1036 L CA 1.330 56.161 54.840 -0.015 0.000 0.876 1036 L CB -0.868 41.192 42.059 0.001 0.000 1.123 1036 L HN 1.009 nan 8.230 nan 0.000 0.505 1037 D N 0.687 121.086 120.400 -0.002 0.000 3.067 1037 D HA -0.222 4.418 4.640 -0.000 0.000 0.216 1037 D C 0.123 176.419 176.300 -0.005 0.000 1.162 1037 D CA 1.525 55.524 54.000 -0.001 0.000 0.960 1037 D CB -0.136 40.657 40.800 -0.011 0.000 1.129 1037 D HN 0.621 nan 8.370 nan 0.000 0.408 1038 K N -0.421 119.965 120.400 -0.024 0.000 2.350 1038 K HA 0.665 4.985 4.320 -0.000 0.000 0.241 1038 K C -0.115 176.547 176.600 0.103 0.000 0.994 1038 K CA -0.942 55.341 56.287 -0.007 0.000 0.839 1038 K CB 1.730 34.084 32.500 -0.243 0.000 1.244 1038 K HN -0.049 nan 8.250 nan 0.000 0.443 1039 I N 2.400 123.088 120.570 0.198 0.000 2.359 1039 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 1039 I C -0.166 176.146 176.117 0.326 0.000 1.018 1039 I CA -0.508 60.909 61.300 0.195 0.000 1.173 1039 I CB 1.510 39.576 38.000 0.110 0.000 1.326 1039 I HN 0.468 nan 8.210 nan 0.000 0.462 1040 Q N 5.172 125.172 119.800 0.334 0.000 2.293 1040 Q HA 0.562 4.902 4.340 -0.000 0.000 0.251 1040 Q C -1.433 174.622 176.000 0.092 0.000 0.930 1040 Q CA -0.236 55.721 55.803 0.256 0.000 0.893 1040 Q CB 2.243 31.129 28.738 0.247 0.000 1.215 1040 Q HN 0.517 nan 8.270 nan 0.000 0.425 1041 V N 3.101 123.028 119.914 0.022 0.000 2.808 1041 V HA 0.360 4.480 4.120 -0.000 0.000 0.308 1041 V C -0.514 175.603 176.094 0.038 0.000 1.099 1041 V CA -0.392 61.927 62.300 0.032 0.000 0.920 1041 V CB 2.397 34.235 31.823 0.024 0.000 1.014 1041 V HN 1.054 nan 8.190 nan 0.000 0.425 1042 T N 1.679 116.258 114.554 0.041 0.000 2.903 1042 T HA 0.149 4.499 4.350 -0.000 0.000 0.314 1042 T C 1.085 175.814 174.700 0.047 0.000 1.078 1042 T CA 0.728 62.858 62.100 0.049 0.000 1.114 1042 T CB 0.979 69.867 68.868 0.033 0.000 0.987 1042 T HN 0.875 nan 8.240 nan 0.000 0.548 1043 E N 1.023 121.271 120.200 0.080 0.000 2.086 1043 E HA -0.303 4.046 4.350 -0.000 0.000 0.205 1043 E C 1.930 178.485 176.600 -0.075 0.000 1.027 1043 E CA 2.440 58.848 56.400 0.014 0.000 0.830 1043 E CB -0.448 29.303 29.700 0.085 0.000 0.751 1043 E HN 0.925 nan 8.360 nan 0.000 0.456 1044 E N -1.113 119.089 120.200 0.003 0.000 2.023 1044 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 1044 E C 1.864 178.519 176.600 0.092 0.000 1.003 1044 E CA 2.180 58.609 56.400 0.049 0.000 0.809 1044 E CB -0.299 29.445 29.700 0.074 0.000 0.755 1044 E HN 0.402 nan 8.360 nan 0.000 0.449 1045 T N 0.041 114.682 114.554 0.144 0.000 2.915 1045 T HA -0.121 4.228 4.350 -0.000 0.000 0.269 1045 T C 1.978 176.627 174.700 -0.084 0.000 1.071 1045 T CA 1.061 63.200 62.100 0.064 0.000 1.132 1045 T CB -0.271 68.680 68.868 0.138 0.000 0.878 1045 T HN 0.089 nan 8.240 nan 0.000 0.479 1046 S N 0.858 116.485 115.700 -0.121 0.000 2.382 1046 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 1046 S C 1.940 176.424 174.600 -0.192 0.000 1.027 1046 S CA 0.847 58.920 58.200 -0.211 0.000 0.991 1046 S CB -0.480 62.407 63.200 -0.522 0.000 0.823 1046 S HN 0.448 nan 8.310 nan 0.000 0.469 1047 L N 0.389 121.503 121.223 -0.181 0.000 1.994 1047 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 1047 L C 2.329 179.151 176.870 -0.080 0.000 1.071 1047 L CA 1.157 55.923 54.840 -0.123 0.000 0.745 1047 L CB -0.678 41.327 42.059 -0.090 0.000 0.892 1047 L HN 0.287 nan 8.230 nan 0.000 0.431 1048 I N -0.137 120.375 120.570 -0.098 0.000 2.264 1048 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 1048 I C 2.414 178.492 176.117 -0.065 0.000 1.111 1048 I CA 1.486 62.720 61.300 -0.110 0.000 1.382 1048 I CB -0.375 37.475 38.000 -0.249 0.000 1.060 1048 I HN 0.144 nan 8.210 nan 0.000 0.418 1049 L N -0.602 120.584 121.223 -0.062 0.000 2.093 1049 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 1049 L C 2.563 179.516 176.870 0.138 0.000 1.085 1049 L CA 1.339 56.205 54.840 0.044 0.000 0.755 1049 L CB -0.576 41.477 42.059 -0.009 0.000 0.904 1049 L HN 0.314 nan 8.230 nan 0.000 0.435 1050 Q N -0.795 119.033 119.800 0.047 0.000 2.119 1050 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 1050 Q C 2.107 178.123 176.000 0.027 0.000 0.972 1050 Q CA 1.852 57.677 55.803 0.037 0.000 0.847 1050 Q CB -0.214 28.520 28.738 -0.006 0.000 0.903 1050 Q HN 0.462 nan 8.270 nan 0.000 0.433 1051 T N 1.248 115.811 114.554 0.015 0.000 2.881 1051 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 1051 T C 1.713 176.428 174.700 0.025 0.000 1.068 1051 T CA 0.878 62.985 62.100 0.011 0.000 1.131 1051 T CB -0.022 68.845 68.868 -0.000 0.000 0.871 1051 T HN 0.186 nan 8.240 nan 0.000 0.479 1052 L N -0.717 120.545 121.223 0.064 0.000 2.298 1052 L HA 0.352 4.692 4.340 -0.000 0.000 0.209 1052 L C 2.222 179.085 176.870 -0.012 0.000 1.084 1052 L CA 0.790 55.682 54.840 0.086 0.000 0.816 1052 L CB 0.005 42.205 42.059 0.235 0.000 0.967 1052 L HN 0.453 nan 8.230 nan 0.000 0.460 1053 G N -2.094 106.684 108.800 -0.036 0.000 2.672 1053 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.197 1053 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.197 1053 G C -0.271 174.486 174.900 -0.237 0.000 0.995 1053 G CA -0.710 44.283 45.100 -0.177 0.000 0.754 1053 G HN 0.084 nan 8.290 nan 0.000 0.505 1054 Y N 3.063 123.382 120.300 0.033 0.000 2.480 1054 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 1054 Y C 1.345 177.277 175.900 0.053 0.000 1.031 1054 Y CA 0.417 58.553 58.100 0.060 0.000 1.295 1054 Y CB 0.646 39.142 38.460 0.061 0.000 1.162 1054 Y HN 0.137 nan 8.280 nan 0.000 0.523 1055 T N 0.656 115.301 114.554 0.153 0.000 2.775 1055 T HA 0.288 4.638 4.350 -0.000 0.000 0.287 1055 T C -0.206 174.598 174.700 0.174 0.000 0.909 1055 T CA -0.855 61.321 62.100 0.127 0.000 1.081 1055 T CB -0.861 68.060 68.868 0.089 0.000 0.891 1055 T HN 0.631 nan 8.240 nan 0.000 0.544 1056 C N 4.870 124.274 119.300 0.173 0.000 2.265 1056 C HA 0.416 4.876 4.460 -0.000 0.000 0.332 1056 C C 1.224 176.390 174.990 0.294 0.000 1.248 1056 C CA -0.803 58.349 59.018 0.224 0.000 1.727 1056 C CB -0.558 27.287 27.740 0.175 0.000 2.348 1056 C HN 0.901 nan 8.230 nan 0.000 0.519 1057 T N 3.233 117.947 114.554 0.268 0.000 2.853 1057 T HA 0.131 4.481 4.350 -0.000 0.000 0.298 1057 T C 0.655 175.440 174.700 0.142 0.000 0.978 1057 T CA -0.098 62.134 62.100 0.219 0.000 1.152 1057 T CB 0.088 69.088 68.868 0.220 0.000 0.914 1057 T HN 0.806 nan 8.240 nan 0.000 0.539 1073 Y N 1.788 121.775 120.300 -0.523 0.000 2.335 1073 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 1073 Y C 0.020 175.675 175.900 -0.408 0.000 0.987 1073 Y CA -1.091 56.810 58.100 -0.331 0.000 1.140 1073 Y CB 0.697 39.072 38.460 -0.142 0.000 1.173 1073 Y HN 0.523 nan 8.280 nan 0.000 0.486 1074 F N 1.443 121.489 119.950 0.160 0.000 2.611 1074 F HA 0.798 5.325 4.527 -0.000 0.000 0.374 1074 F C -0.287 175.598 175.800 0.143 0.000 1.110 1074 F CA -1.314 56.758 58.000 0.120 0.000 1.090 1074 F CB 1.227 40.275 39.000 0.079 0.000 1.388 1074 F HN 0.117 nan 8.300 nan 0.000 0.501 1075 V N 0.994 121.127 119.914 0.366 0.000 3.108 1075 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 1075 V C -1.852 174.444 176.094 0.337 0.000 1.436 1075 V CA -0.461 62.021 62.300 0.302 0.000 1.001 1075 V CB 1.989 33.967 31.823 0.258 0.000 1.141 1075 V HN 1.023 nan 8.190 nan 0.000 0.443 1076 N N 0.000 118.892 118.700 0.320 0.000 1.763 1076 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1076 N CA 0.000 53.162 53.050 0.187 0.000 0.885 1076 N CB 0.000 38.531 38.487 0.073 0.000 1.341 1076 N HN 0.000 nan 8.380 nan 0.000 0.667