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 1u0h_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAIXXXXX XXXXXRQYMH IGTMVEFAYA DATA SEQUENCE LVGKLDAINK HSFNDFKLRV GINHGPVIAG VIGAQKPQYD IWGNTVNVAS DATA SEQUENCE RMDSTGVLDK IQVTEETSLI LQTLGYTCTC RGIINVKGKG DLKTYFVNT 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 879 H HA 0.000 nan 4.556 nan 0.000 0.296 879 H C 0.000 175.380 175.328 0.087 0.000 0.993 879 H CA 0.000 56.116 56.048 0.113 0.000 1.023 879 H CB 0.000 29.853 29.762 0.152 0.000 1.292 880 Q N 2.599 122.507 119.800 0.180 0.000 2.189 880 Q HA 0.614 4.954 4.340 -0.000 0.000 0.193 880 Q C -0.652 175.369 176.000 0.035 0.000 1.034 880 Q CA -0.592 55.231 55.803 0.034 0.000 1.062 880 Q CB 1.653 30.343 28.738 -0.080 0.000 1.118 880 Q HN 0.653 nan 8.270 nan 0.000 0.569 881 S N -0.408 115.268 115.700 -0.040 0.000 2.538 881 S HA 0.553 5.023 4.470 -0.000 0.000 0.288 881 S C -1.363 173.237 174.600 -0.001 0.000 1.108 881 S CA -0.772 57.467 58.200 0.065 0.000 0.971 881 S CB 0.702 63.919 63.200 0.029 0.000 1.041 881 S HN 0.528 nan 8.310 nan 0.000 0.483 882 Y N 1.061 121.374 120.300 0.022 0.000 2.458 882 Y HA 0.465 5.015 4.550 0.000 0.000 0.322 882 Y C 1.171 177.082 175.900 0.019 0.000 1.259 882 Y CA -1.164 56.947 58.100 0.019 0.000 1.302 882 Y CB 0.866 39.341 38.460 0.026 0.000 1.314 882 Y HN 0.686 nan 8.280 nan 0.000 0.509 883 D N -0.433 120.073 120.400 0.175 0.000 2.392 883 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 883 D C -0.442 175.928 176.300 0.117 0.000 1.046 883 D CA 0.822 54.889 54.000 0.111 0.000 0.865 883 D CB 0.691 41.534 40.800 0.071 0.000 0.969 883 D HN 0.311 nan 8.370 nan 0.000 0.509 884 C N 1.896 121.278 119.300 0.137 0.000 3.171 884 C HA 0.426 4.886 4.460 -0.000 0.000 0.336 884 C C -1.009 174.099 174.990 0.196 0.000 1.035 884 C CA -0.424 58.679 59.018 0.141 0.000 1.361 884 C CB -0.536 27.223 27.740 0.033 0.000 1.804 884 C HN -0.150 nan 8.230 nan 0.000 0.535 885 V N 4.201 124.197 119.914 0.138 0.000 2.604 885 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 885 V C 0.243 176.368 176.094 0.052 0.000 1.043 885 V CA -0.585 61.757 62.300 0.069 0.000 0.888 885 V CB 1.660 33.440 31.823 -0.070 0.000 0.995 885 V HN 0.834 nan 8.190 nan 0.000 0.429 886 C N 6.183 125.477 119.300 -0.010 0.000 2.225 886 C HA 0.675 5.135 4.460 -0.000 0.000 0.328 886 C C 0.080 175.043 174.990 -0.045 0.000 1.187 886 C CA -0.257 58.737 59.018 -0.039 0.000 1.665 886 C CB -0.657 26.974 27.740 -0.183 0.000 2.253 886 C HN 0.699 nan 8.230 nan 0.000 0.497 887 V N 8.327 128.239 119.914 -0.004 0.000 2.481 887 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 887 V C 0.215 176.321 176.094 0.020 0.000 1.042 887 V CA -0.305 61.978 62.300 -0.027 0.000 0.928 887 V CB 1.486 33.330 31.823 0.035 0.000 0.986 887 V HN 0.905 nan 8.190 nan 0.000 0.462 888 M N 4.681 124.233 119.600 -0.079 0.000 2.457 888 M HA 0.652 5.132 4.480 -0.000 0.000 0.300 888 M C -2.356 173.868 176.300 -0.128 0.000 1.141 888 M CA -0.409 54.895 55.300 0.006 0.000 0.901 888 M CB 2.299 34.905 32.600 0.011 0.000 1.687 888 M HN 0.549 nan 8.290 nan 0.000 0.449 889 F N 2.318 122.284 119.950 0.027 0.000 2.518 889 F HA 0.717 5.244 4.527 -0.000 0.000 0.323 889 F C -0.179 175.651 175.800 0.050 0.000 1.129 889 F CA -0.587 57.438 58.000 0.042 0.000 0.920 889 F CB 2.266 41.277 39.000 0.019 0.000 1.160 889 F HN 0.629 nan 8.300 nan 0.000 0.440 890 A N 2.477 125.431 122.820 0.224 0.000 2.340 890 A HA 0.717 5.037 4.320 -0.000 0.000 0.297 890 A C -0.659 177.030 177.584 0.174 0.000 1.195 890 A CA -0.520 51.606 52.037 0.148 0.000 0.769 890 A CB 0.680 19.714 19.000 0.057 0.000 1.163 890 A HN 0.691 nan 8.150 nan 0.000 0.472 891 S N 1.643 117.428 115.700 0.142 0.000 2.607 891 S HA 0.818 5.288 4.470 -0.000 0.000 0.303 891 S C -0.510 174.148 174.600 0.096 0.000 1.086 891 S CA -0.654 57.617 58.200 0.118 0.000 0.995 891 S CB 1.245 64.514 63.200 0.116 0.000 1.084 891 S HN 0.525 nan 8.310 nan 0.000 0.507 892 I N 2.091 122.704 120.570 0.072 0.000 2.412 892 I HA 0.309 4.479 4.170 -0.000 0.000 0.279 892 I C -2.106 174.111 176.117 0.168 0.000 1.063 892 I CA -2.296 59.063 61.300 0.098 0.000 1.193 892 I CB 1.497 39.480 38.000 -0.028 0.000 1.370 892 I HN 0.464 nan 8.210 nan 0.000 0.479 893 P HA -0.129 nan 4.420 nan 0.000 0.218 893 P C 0.521 177.958 177.300 0.228 0.000 1.149 893 P CA 1.298 64.499 63.100 0.169 0.000 0.817 893 P CB 0.093 31.869 31.700 0.127 0.000 0.785 894 D N -2.112 118.465 120.400 0.295 0.000 2.392 894 D HA -0.110 4.530 4.640 -0.000 0.000 0.228 894 D C 1.310 177.922 176.300 0.520 0.000 1.003 894 D CA 0.379 54.593 54.000 0.355 0.000 0.917 894 D CB -0.715 40.307 40.800 0.370 0.000 0.890 894 D HN 0.161 nan 8.370 nan 0.000 0.532 895 F N 1.422 121.565 119.950 0.321 0.000 2.179 895 F HA 0.046 4.573 4.527 -0.000 0.000 0.292 895 F C 2.107 178.088 175.800 0.303 0.000 1.089 895 F CA 0.826 59.004 58.000 0.297 0.000 1.295 895 F CB 0.113 39.115 39.000 0.004 0.000 1.041 895 F HN -0.299 nan 8.300 nan 0.000 0.487 896 K N 0.716 121.327 120.400 0.353 0.000 2.173 896 K HA -0.289 4.031 4.320 -0.000 0.000 0.207 896 K C 1.981 178.689 176.600 0.180 0.000 1.046 896 K CA 2.134 58.571 56.287 0.250 0.000 0.929 896 K CB -0.267 32.346 32.500 0.188 0.000 0.720 896 K HN 0.645 nan 8.250 nan 0.000 0.453 897 E N -0.616 119.680 120.200 0.160 0.000 2.051 897 E HA -0.186 4.163 4.350 -0.000 0.000 0.189 897 E C 2.023 178.661 176.600 0.064 0.000 0.979 897 E CA 0.690 57.152 56.400 0.103 0.000 0.803 897 E CB -0.736 29.022 29.700 0.096 0.000 0.761 897 E HN 0.278 nan 8.360 nan 0.000 0.451 898 F N 1.703 121.607 119.950 -0.076 0.000 2.147 898 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 898 F C 0.879 176.551 175.800 -0.214 0.000 1.084 898 F CA 0.923 58.829 58.000 -0.157 0.000 1.268 898 F CB -0.299 38.597 39.000 -0.172 0.000 1.009 898 F HN 0.069 nan 8.300 nan 0.000 0.486 899 Y N 2.316 122.464 120.300 -0.254 0.000 2.650 899 Y HA 0.201 4.751 4.550 0.000 0.000 0.331 899 Y C -0.293 175.511 175.900 -0.159 0.000 1.165 899 Y CA -0.109 57.876 58.100 -0.192 0.000 1.473 899 Y CB -0.049 38.384 38.460 -0.046 0.000 1.224 899 Y HN -0.085 nan 8.280 nan 0.000 0.533 900 T N 6.644 120.743 114.554 -0.759 0.000 2.893 900 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 900 T C -0.883 173.416 174.700 -0.668 0.000 1.027 900 T CA -0.977 60.774 62.100 -0.583 0.000 0.988 900 T CB 1.328 69.945 68.868 -0.418 0.000 1.043 900 T HN 0.529 nan 8.240 nan 0.000 0.461 901 E N 2.326 122.267 120.200 -0.432 0.000 2.751 901 E HA 0.350 4.700 4.350 -0.000 0.000 0.219 901 E C -0.345 176.155 176.600 -0.167 0.000 1.060 901 E CA -0.436 55.792 56.400 -0.287 0.000 0.893 901 E CB 0.662 30.260 29.700 -0.170 0.000 1.300 901 E HN 0.659 nan 8.360 nan 0.000 0.433 902 S N 0.279 115.882 115.700 -0.161 0.000 2.578 902 S HA 0.252 4.722 4.470 -0.000 0.000 0.301 902 S C 0.741 175.294 174.600 -0.078 0.000 1.091 902 S CA -0.823 57.311 58.200 -0.109 0.000 1.032 902 S CB 1.894 65.025 63.200 -0.116 0.000 1.064 902 S HN 0.135 nan 8.310 nan 0.000 0.508 903 D N 1.213 121.580 120.400 -0.056 0.000 2.190 903 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 903 D C 1.997 178.275 176.300 -0.037 0.000 0.992 903 D CA 1.141 55.118 54.000 -0.038 0.000 0.854 903 D CB -0.306 40.477 40.800 -0.029 0.000 0.936 903 D HN 0.422 nan 8.370 nan 0.000 0.462 904 V N 2.028 121.914 119.914 -0.047 0.000 2.295 904 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 904 V C 1.323 177.393 176.094 -0.039 0.000 1.049 904 V CA 1.874 64.148 62.300 -0.043 0.000 1.024 904 V CB -0.814 30.977 31.823 -0.055 0.000 0.648 904 V HN 0.244 nan 8.190 nan 0.000 0.447 905 N N -0.313 118.352 118.700 -0.059 0.000 2.466 905 N HA 0.043 4.783 4.740 -0.000 0.000 0.251 905 N C 0.309 175.802 175.510 -0.029 0.000 1.164 905 N CA -0.286 52.735 53.050 -0.048 0.000 0.888 905 N CB -0.350 38.080 38.487 -0.095 0.000 1.177 905 N HN 0.253 nan 8.380 nan 0.000 0.498 906 K N 0.251 120.642 120.400 -0.017 0.000 3.003 906 K HA -0.253 4.067 4.320 -0.000 0.000 0.257 906 K C -0.497 176.103 176.600 0.000 0.000 0.958 906 K CA 1.027 57.314 56.287 -0.000 0.000 0.707 906 K CB -1.807 30.705 32.500 0.020 0.000 1.279 906 K HN 0.568 nan 8.250 nan 0.000 0.479 907 E N -1.852 118.330 120.200 -0.031 0.000 2.442 907 E HA -0.165 4.185 4.350 -0.000 0.000 0.256 907 E C 0.700 177.280 176.600 -0.034 0.000 1.095 907 E CA 1.816 58.194 56.400 -0.036 0.000 0.747 907 E CB -1.817 27.887 29.700 0.007 0.000 1.310 907 E HN 0.785 nan 8.360 nan 0.000 0.396 908 G N -1.153 107.580 108.800 -0.112 0.000 2.136 908 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.242 908 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.242 908 G C 0.744 175.758 174.900 0.191 0.000 0.989 908 G CA 0.560 45.586 45.100 -0.124 0.000 0.682 908 G HN 0.495 nan 8.290 nan 0.000 0.522 909 L N 0.127 121.421 121.223 0.118 0.000 2.049 909 L HA 0.312 4.652 4.340 -0.000 0.000 0.203 909 L C 2.461 179.422 176.870 0.151 0.000 1.074 909 L CA 2.496 57.420 54.840 0.140 0.000 0.749 909 L CB -0.321 41.790 42.059 0.088 0.000 0.907 909 L HN 0.126 nan 8.230 nan 0.000 0.439 910 E N -0.242 120.026 120.200 0.114 0.000 2.219 910 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 910 E C 2.316 179.050 176.600 0.225 0.000 0.998 910 E CA 1.511 57.991 56.400 0.134 0.000 0.818 910 E CB -0.939 28.816 29.700 0.092 0.000 0.741 910 E HN 0.615 nan 8.360 nan 0.000 0.477 911 C N 0.362 119.825 119.300 0.271 0.000 2.489 911 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 911 C C 2.815 178.122 174.990 0.529 0.000 1.266 911 C CA 0.179 59.486 59.018 0.480 0.000 1.707 911 C CB -1.156 26.852 27.740 0.446 0.000 2.059 911 C HN 0.361 nan 8.230 nan 0.000 0.481 912 L N 0.710 122.196 121.223 0.438 0.000 2.261 912 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 912 L C 2.814 179.789 176.870 0.175 0.000 1.114 912 L CA 1.252 56.268 54.840 0.294 0.000 0.777 912 L CB -0.679 41.504 42.059 0.207 0.000 0.910 912 L HN 0.401 nan 8.230 nan 0.000 0.440 913 R N 0.304 120.912 120.500 0.179 0.000 2.092 913 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 913 R C 2.298 178.656 176.300 0.096 0.000 1.119 913 R CA 1.232 57.399 56.100 0.113 0.000 0.970 913 R CB -0.133 30.234 30.300 0.111 0.000 0.864 913 R HN 0.218 nan 8.270 nan 0.000 0.440 914 L N 0.874 122.195 121.223 0.163 0.000 2.056 914 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 914 L C 2.041 178.913 176.870 0.003 0.000 1.078 914 L CA 1.432 56.341 54.840 0.115 0.000 0.749 914 L CB -0.624 41.551 42.059 0.194 0.000 0.901 914 L HN 0.265 nan 8.230 nan 0.000 0.433 915 L N 0.200 121.437 121.223 0.024 0.000 2.083 915 L HA -0.215 4.124 4.340 -0.000 0.000 0.209 915 L C 2.263 178.988 176.870 -0.241 0.000 1.083 915 L CA 2.091 56.768 54.840 -0.272 0.000 0.752 915 L CB -1.102 40.683 42.059 -0.458 0.000 0.899 915 L HN 0.557 nan 8.230 nan 0.000 0.433 916 N N -0.607 118.025 118.700 -0.113 0.000 2.120 916 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 916 N C 1.746 177.187 175.510 -0.115 0.000 1.024 916 N CA 1.531 54.522 53.050 -0.099 0.000 0.852 916 N CB -0.107 38.358 38.487 -0.037 0.000 1.003 916 N HN 0.365 nan 8.380 nan 0.000 0.424 917 E N 0.505 120.649 120.200 -0.094 0.000 2.033 917 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 917 E C 2.178 178.672 176.600 -0.177 0.000 1.011 917 E CA 1.240 57.583 56.400 -0.095 0.000 0.815 917 E CB -0.499 29.165 29.700 -0.061 0.000 0.755 917 E HN 0.526 nan 8.360 nan 0.000 0.451 918 I N 1.268 121.667 120.570 -0.285 0.000 2.113 918 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 918 I C 2.385 178.054 176.117 -0.746 0.000 1.064 918 I CA 1.013 61.987 61.300 -0.543 0.000 1.320 918 I CB -0.404 37.180 38.000 -0.694 0.000 1.028 918 I HN 0.097 nan 8.210 nan 0.000 0.406 919 I N 0.992 121.247 120.570 -0.525 0.000 2.286 919 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 919 I C 2.788 178.853 176.117 -0.087 0.000 1.115 919 I CA 1.720 62.836 61.300 -0.307 0.000 1.392 919 I CB -1.661 36.251 38.000 -0.147 0.000 1.065 919 I HN 0.236 nan 8.210 nan 0.000 0.418 920 A N 0.648 123.411 122.820 -0.096 0.000 1.897 920 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 920 A C 1.956 179.554 177.584 0.023 0.000 1.181 920 A CA 1.498 53.529 52.037 -0.011 0.000 0.620 920 A CB -0.526 18.458 19.000 -0.026 0.000 0.821 920 A HN 0.354 nan 8.150 nan 0.000 0.443 921 D N -0.695 119.694 120.400 -0.018 0.000 2.218 921 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 921 D C 1.433 177.855 176.300 0.203 0.000 0.976 921 D CA 0.973 55.010 54.000 0.062 0.000 0.853 921 D CB -0.277 40.547 40.800 0.039 0.000 0.939 921 D HN 0.416 nan 8.370 nan 0.000 0.481 922 F N 1.655 121.508 119.950 -0.163 0.000 2.234 922 F HA -0.039 4.488 4.527 -0.000 0.000 0.296 922 F C 2.045 177.781 175.800 -0.108 0.000 1.089 922 F CA 0.394 58.209 58.000 -0.307 0.000 1.343 922 F CB -0.538 38.072 39.000 -0.651 0.000 1.040 922 F HN -0.102 nan 8.300 nan 0.000 0.498 923 D N -0.217 120.335 120.400 0.254 0.000 2.269 923 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 923 D C 1.049 177.451 176.300 0.170 0.000 0.963 923 D CA 0.838 54.990 54.000 0.252 0.000 0.864 923 D CB -0.346 40.573 40.800 0.199 0.000 0.936 923 D HN 0.273 nan 8.370 nan 0.000 0.505 924 D N 0.252 120.727 120.400 0.127 0.000 2.358 924 D HA 0.020 4.660 4.640 -0.000 0.000 0.241 924 D C 1.763 178.136 176.300 0.122 0.000 1.094 924 D CA 0.121 54.182 54.000 0.102 0.000 0.907 924 D CB 0.379 41.222 40.800 0.071 0.000 0.893 924 D HN 0.303 nan 8.370 nan 0.000 0.528 925 L N -0.685 120.633 121.223 0.158 0.000 2.467 925 L HA 0.101 4.441 4.340 -0.000 0.000 0.213 925 L C 2.159 179.245 176.870 0.359 0.000 1.053 925 L CA 0.102 55.083 54.840 0.235 0.000 0.847 925 L CB 0.116 42.212 42.059 0.060 0.000 1.075 925 L HN -0.042 nan 8.230 nan 0.000 0.479 926 L N -0.542 120.857 121.223 0.293 0.000 2.261 926 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 926 L C 1.549 178.518 176.870 0.166 0.000 1.114 926 L CA 0.832 55.798 54.840 0.210 0.000 0.777 926 L CB -0.426 41.719 42.059 0.142 0.000 0.910 926 L HN 0.125 nan 8.230 nan 0.000 0.440 927 S N -0.970 114.822 115.700 0.155 0.000 2.618 927 S HA 0.134 4.603 4.470 -0.000 0.000 0.242 927 S C 0.372 175.038 174.600 0.110 0.000 0.972 927 S CA -0.144 58.120 58.200 0.107 0.000 1.004 927 S CB -0.098 63.150 63.200 0.080 0.000 0.778 927 S HN 0.221 nan 8.310 nan 0.000 0.459 928 K N 1.415 121.913 120.400 0.163 0.000 2.156 928 K HA 0.367 4.687 4.320 -0.000 0.000 0.254 928 K C -2.229 174.409 176.600 0.063 0.000 0.950 928 K CA -2.376 53.985 56.287 0.122 0.000 0.849 928 K CB 1.229 33.851 32.500 0.204 0.000 1.100 928 K HN -0.204 nan 8.250 nan 0.000 0.434 929 P HA -0.221 nan 4.420 nan 0.000 0.215 929 P C 0.263 177.512 177.300 -0.085 0.000 1.157 929 P CA 1.625 64.705 63.100 -0.033 0.000 0.868 929 P CB 0.136 31.811 31.700 -0.042 0.000 0.788 930 K N -1.591 118.680 120.400 -0.215 0.000 2.362 930 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 930 K C 0.554 176.928 176.600 -0.377 0.000 1.046 930 K CA 1.334 57.401 56.287 -0.366 0.000 0.952 930 K CB -0.642 31.503 32.500 -0.592 0.000 0.753 930 K HN 0.091 nan 8.250 nan 0.000 0.466 931 F N 1.691 121.678 119.950 0.063 0.000 2.668 931 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 931 F C 1.294 177.083 175.800 -0.019 0.000 1.106 931 F CA -0.864 57.161 58.000 0.041 0.000 1.289 931 F CB 0.518 39.607 39.000 0.149 0.000 1.006 931 F HN 0.074 nan 8.300 nan 0.000 0.535 932 S N -0.976 114.786 115.700 0.103 0.000 2.584 932 S HA -0.044 4.426 4.470 -0.000 0.000 0.240 932 S C 1.860 176.475 174.600 0.026 0.000 0.975 932 S CA 1.011 59.243 58.200 0.053 0.000 0.949 932 S CB -0.512 62.702 63.200 0.023 0.000 0.761 932 S HN 0.373 nan 8.310 nan 0.000 0.536 933 G N 0.239 109.058 108.800 0.031 0.000 3.324 933 G HA2 0.448 4.408 3.960 -0.000 0.000 0.251 933 G HA3 0.448 4.408 3.960 -0.000 0.000 0.251 933 G C -0.043 174.829 174.900 -0.047 0.000 1.072 933 G CA -0.218 44.883 45.100 0.001 0.000 0.787 933 G HN 0.396 nan 8.290 nan 0.000 0.537 934 V N 0.551 120.403 119.914 -0.103 0.000 2.567 934 V HA 0.498 4.618 4.120 -0.000 0.000 0.289 934 V C -0.401 175.565 176.094 -0.213 0.000 1.049 934 V CA -0.645 61.496 62.300 -0.266 0.000 0.969 934 V CB 1.712 33.147 31.823 -0.645 0.000 0.995 934 V HN 0.271 nan 8.190 nan 0.000 0.471 935 E N 3.202 123.274 120.200 -0.213 0.000 2.218 935 E HA 0.293 4.643 4.350 -0.000 0.000 0.263 935 E C -0.582 175.912 176.600 -0.176 0.000 0.879 935 E CA -0.634 55.675 56.400 -0.152 0.000 0.762 935 E CB 1.229 30.865 29.700 -0.105 0.000 1.166 935 E HN 0.467 nan 8.360 nan 0.000 0.415 936 K N 6.739 127.048 120.400 -0.153 0.000 2.315 936 K HA 0.116 4.436 4.320 -0.000 0.000 0.291 936 K C 0.533 177.005 176.600 -0.215 0.000 1.074 936 K CA -0.155 55.997 56.287 -0.225 0.000 0.936 936 K CB 0.241 32.631 32.500 -0.183 0.000 1.049 936 K HN 0.661 nan 8.250 nan 0.000 0.471 937 I N 3.061 123.480 120.570 -0.253 0.000 2.406 937 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 937 I C 1.030 177.024 176.117 -0.206 0.000 1.122 937 I CA 1.246 62.430 61.300 -0.194 0.000 1.431 937 I CB -0.824 37.022 38.000 -0.257 0.000 1.087 937 I HN 0.690 nan 8.210 nan 0.000 0.424 938 K N 0.662 120.888 120.400 -0.290 0.000 3.328 938 K HA 0.205 4.525 4.320 -0.000 0.000 0.347 938 K C -1.281 175.138 176.600 -0.301 0.000 1.043 938 K CA -0.637 55.504 56.287 -0.243 0.000 0.775 938 K CB 0.969 33.361 32.500 -0.180 0.000 1.452 938 K HN -0.064 nan 8.250 nan 0.000 0.441 939 T N -0.049 114.383 114.554 -0.203 0.000 2.965 939 T HA 0.566 4.916 4.350 -0.000 0.000 0.306 939 T C -0.644 173.999 174.700 -0.095 0.000 0.991 939 T CA -0.747 61.254 62.100 -0.165 0.000 1.001 939 T CB 0.183 68.964 68.868 -0.144 0.000 0.984 939 T HN 0.419 nan 8.240 nan 0.000 0.446 940 I N 3.035 123.573 120.570 -0.054 0.000 2.312 940 I HA 0.670 4.840 4.170 -0.000 0.000 0.290 940 I C 1.369 177.472 176.117 -0.023 0.000 1.008 940 I CA 0.202 61.490 61.300 -0.020 0.000 1.226 940 I CB 0.376 38.394 38.000 0.031 0.000 1.371 940 I HN 1.079 nan 8.210 nan 0.000 0.468 941 G N 5.119 113.891 108.800 -0.046 0.000 2.634 941 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.318 941 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.318 941 G C 0.682 175.507 174.900 -0.125 0.000 1.207 941 G CA 0.666 45.727 45.100 -0.065 0.000 0.987 941 G HN 1.077 nan 8.290 nan 0.000 0.547 942 S N -0.338 115.285 115.700 -0.128 0.000 2.561 942 S HA 0.551 5.021 4.470 -0.000 0.000 0.245 942 S C 0.282 174.827 174.600 -0.091 0.000 1.001 942 S CA 0.884 58.939 58.200 -0.242 0.000 1.002 942 S CB 0.473 63.450 63.200 -0.371 0.000 0.805 942 S HN 0.903 nan 8.310 nan 0.000 0.458 943 T N 2.362 116.913 114.554 -0.004 0.000 2.771 943 T HA 0.373 4.723 4.350 -0.000 0.000 0.281 943 T C -1.316 173.454 174.700 0.116 0.000 0.982 943 T CA -0.299 61.858 62.100 0.095 0.000 0.978 943 T CB 0.641 69.595 68.868 0.143 0.000 0.930 943 T HN 0.388 nan 8.240 nan 0.000 0.447 944 Y N 3.648 123.965 120.300 0.029 0.000 2.327 944 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 944 Y C 0.042 175.880 175.900 -0.103 0.000 1.035 944 Y CA -0.762 57.344 58.100 0.010 0.000 1.165 944 Y CB 0.913 39.454 38.460 0.135 0.000 1.181 944 Y HN 0.526 nan 8.280 nan 0.000 0.494 945 M N 6.278 125.667 119.600 -0.351 0.000 2.078 945 M HA 0.697 5.177 4.480 -0.000 0.000 0.320 945 M C -1.424 174.610 176.300 -0.442 0.000 0.969 945 M CA -0.324 54.655 55.300 -0.535 0.000 0.929 945 M CB 0.524 32.742 32.600 -0.637 0.000 1.504 945 M HN 0.769 nan 8.290 nan 0.000 0.419 946 A N 3.936 126.567 122.820 -0.315 0.000 2.389 946 A HA 1.075 5.395 4.320 -0.000 0.000 0.293 946 A C -1.386 176.044 177.584 -0.257 0.000 1.186 946 A CA -0.463 51.431 52.037 -0.239 0.000 0.828 946 A CB 1.649 20.570 19.000 -0.132 0.000 1.369 946 A HN 1.045 nan 8.150 nan 0.000 0.446 947 A N -0.330 122.354 122.820 -0.227 0.000 2.565 947 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 947 A C -0.571 176.920 177.584 -0.155 0.000 1.062 947 A CA 0.248 52.176 52.037 -0.181 0.000 0.723 947 A CB 0.669 19.560 19.000 -0.182 0.000 1.282 947 A HN 2.054 nan 8.150 nan 0.000 0.400 948 T N -0.852 113.640 114.554 -0.103 0.000 2.824 948 T HA 0.727 5.077 4.350 -0.000 0.000 0.282 948 T C 0.653 175.431 174.700 0.131 0.000 0.993 948 T CA 0.103 62.186 62.100 -0.029 0.000 0.967 948 T CB 1.427 70.282 68.868 -0.022 0.000 0.960 948 T HN 2.593 nan 8.240 nan 0.000 0.441 949 G N 1.770 110.646 108.800 0.126 0.000 2.148 949 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.157 949 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.157 949 G C 0.387 175.258 174.900 -0.049 0.000 1.012 949 G CA -0.020 45.158 45.100 0.130 0.000 0.677 949 G HN 0.759 nan 8.290 nan 0.000 0.506 950 L N 0.456 121.597 121.223 -0.137 0.000 2.529 950 L HA 0.210 4.550 4.340 -0.000 0.000 0.223 950 L C 2.049 178.967 176.870 0.080 0.000 1.113 950 L CA 0.911 55.564 54.840 -0.311 0.000 0.861 950 L CB 0.332 42.203 42.059 -0.314 0.000 1.012 950 L HN 0.204 nan 8.230 nan 0.000 0.461 951 S N 0.369 116.097 115.700 0.048 0.000 2.743 951 S HA 0.384 4.854 4.470 -0.000 0.000 0.230 951 S C 0.533 175.174 174.600 0.068 0.000 0.950 951 S CA -0.016 58.220 58.200 0.060 0.000 0.976 951 S CB -0.074 63.131 63.200 0.008 0.000 0.779 951 S HN 0.349 nan 8.310 nan 0.000 0.487 952 A N 0.540 123.438 122.820 0.131 0.000 2.387 952 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 952 A C -0.169 177.461 177.584 0.077 0.000 1.165 952 A CA -0.795 51.281 52.037 0.064 0.000 0.814 952 A CB 0.462 19.455 19.000 -0.013 0.000 1.357 952 A HN 0.187 nan 8.150 nan 0.000 0.443 965 Q N 0.071 119.967 119.800 0.160 0.000 2.432 965 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 965 Q C 0.077 176.059 176.000 -0.031 0.000 0.945 965 Q CA 1.341 57.168 55.803 0.040 0.000 0.924 965 Q CB 0.306 29.096 28.738 0.087 0.000 1.016 965 Q HN 0.444 nan 8.270 nan 0.000 0.503 966 Y N 0.245 120.651 120.300 0.176 0.000 2.669 966 Y HA 0.346 4.896 4.550 -0.000 0.000 0.302 966 Y C 0.970 176.968 175.900 0.164 0.000 1.000 966 Y CA -0.411 57.826 58.100 0.228 0.000 1.222 966 Y CB 0.593 39.099 38.460 0.076 0.000 1.209 966 Y HN 0.086 nan 8.280 nan 0.000 0.571 967 M N -0.062 119.739 119.600 0.335 0.000 2.534 967 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 967 M C 1.889 178.312 176.300 0.204 0.000 1.152 967 M CA 0.978 56.403 55.300 0.207 0.000 1.145 967 M CB 0.096 32.783 32.600 0.144 0.000 1.333 967 M HN 0.503 nan 8.290 nan 0.000 0.477 968 H N 0.036 119.119 119.070 0.022 0.000 2.545 968 H HA -0.023 4.533 4.556 -0.000 0.000 0.282 968 H C 1.621 176.959 175.328 0.018 0.000 1.020 968 H CA 0.708 56.763 56.048 0.012 0.000 1.243 968 H CB -0.845 28.904 29.762 -0.021 0.000 1.377 968 H HN 0.358 nan 8.280 nan 0.000 0.581 969 I N 1.153 121.516 120.570 -0.344 0.000 2.406 969 I HA -0.015 4.155 4.170 -0.000 0.000 0.249 969 I C 2.644 178.708 176.117 -0.089 0.000 1.122 969 I CA 1.123 62.236 61.300 -0.313 0.000 1.431 969 I CB -1.349 36.472 38.000 -0.298 0.000 1.087 969 I HN 0.406 nan 8.210 nan 0.000 0.424 970 G N 0.331 109.149 108.800 0.030 0.000 2.464 970 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 970 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 970 G C 1.587 176.589 174.900 0.170 0.000 1.138 970 G CA 0.825 46.016 45.100 0.151 0.000 0.793 970 G HN 0.325 nan 8.290 nan 0.000 0.539 971 T N 1.024 115.661 114.554 0.139 0.000 2.951 971 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 971 T C 2.238 177.069 174.700 0.219 0.000 1.073 971 T CA 1.096 63.319 62.100 0.207 0.000 1.134 971 T CB -0.097 68.881 68.868 0.182 0.000 0.884 971 T HN 0.172 nan 8.240 nan 0.000 0.479 972 M N 1.192 120.843 119.600 0.085 0.000 2.229 972 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 972 M C 1.917 178.245 176.300 0.047 0.000 1.063 972 M CA 1.006 56.331 55.300 0.041 0.000 1.114 972 M CB -0.411 32.162 32.600 -0.045 0.000 1.387 972 M HN 0.055 nan 8.290 nan 0.000 0.420 973 V N -0.607 119.312 119.914 0.009 0.000 2.591 973 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 973 V C 2.269 178.355 176.094 -0.014 0.000 1.053 973 V CA 1.163 63.388 62.300 -0.125 0.000 1.068 973 V CB -0.704 30.983 31.823 -0.227 0.000 0.689 973 V HN 0.338 nan 8.190 nan 0.000 0.462 974 E N -0.348 119.999 120.200 0.245 0.000 2.204 974 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 974 E C 1.919 178.792 176.600 0.456 0.000 0.989 974 E CA 1.120 57.780 56.400 0.434 0.000 0.824 974 E CB -0.175 29.810 29.700 0.475 0.000 0.756 974 E HN 0.619 nan 8.360 nan 0.000 0.477 975 F N 0.993 120.976 119.950 0.055 0.000 2.187 975 F HA 0.030 4.557 4.527 0.000 0.000 0.295 975 F C 2.175 177.746 175.800 -0.381 0.000 1.091 975 F CA 1.019 58.714 58.000 -0.508 0.000 1.308 975 F CB -0.375 38.300 39.000 -0.542 0.000 1.030 975 F HN -0.030 nan 8.300 nan 0.000 0.487 976 A N -0.028 122.669 122.820 -0.205 0.000 1.873 976 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 976 A C 2.069 179.447 177.584 -0.343 0.000 1.193 976 A CA 2.118 53.960 52.037 -0.325 0.000 0.629 976 A CB -1.630 17.175 19.000 -0.325 0.000 0.826 976 A HN 0.487 nan 8.150 nan 0.000 0.447 977 Y N -0.094 120.116 120.300 -0.151 0.000 2.128 977 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 977 Y C 2.998 178.764 175.900 -0.225 0.000 1.154 977 Y CA 0.483 58.509 58.100 -0.124 0.000 1.149 977 Y CB -1.197 37.257 38.460 -0.010 0.000 0.976 977 Y HN 0.354 nan 8.280 nan 0.000 0.505 978 A N 0.519 123.254 122.820 -0.141 0.000 1.881 978 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 978 A C 2.376 179.635 177.584 -0.542 0.000 1.215 978 A CA 2.280 54.119 52.037 -0.330 0.000 0.648 978 A CB -1.327 17.271 19.000 -0.669 0.000 0.832 978 A HN 0.481 nan 8.150 nan 0.000 0.455 979 L N -0.703 119.983 121.223 -0.895 0.000 2.081 979 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 979 L C 2.549 179.037 176.870 -0.637 0.000 1.080 979 L CA 1.393 55.531 54.840 -1.170 0.000 0.754 979 L CB -0.792 40.470 42.059 -1.327 0.000 0.893 979 L HN 0.296 nan 8.230 nan 0.000 0.433 980 V N 0.293 120.003 119.914 -0.340 0.000 2.270 980 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 980 V C 2.693 178.742 176.094 -0.076 0.000 1.043 980 V CA 2.069 64.294 62.300 -0.124 0.000 1.014 980 V CB -1.287 30.529 31.823 -0.012 0.000 0.645 980 V HN 0.563 nan 8.190 nan 0.000 0.447 981 G N -0.314 108.437 108.800 -0.082 0.000 2.503 981 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 981 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 981 G C 1.653 176.533 174.900 -0.034 0.000 1.131 981 G CA 1.001 46.073 45.100 -0.046 0.000 0.756 981 G HN 0.479 nan 8.290 nan 0.000 0.572 982 K N -0.652 119.705 120.400 -0.073 0.000 2.186 982 K HA 0.155 4.475 4.320 -0.000 0.000 0.202 982 K C 2.297 178.971 176.600 0.123 0.000 1.052 982 K CA 0.329 56.624 56.287 0.013 0.000 0.965 982 K CB -0.097 32.399 32.500 -0.008 0.000 0.746 982 K HN 0.307 nan 8.250 nan 0.000 0.457 983 L N 1.579 122.882 121.223 0.134 0.000 2.217 983 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 983 L C 1.349 178.295 176.870 0.128 0.000 1.107 983 L CA 1.826 56.786 54.840 0.200 0.000 0.783 983 L CB -0.071 42.117 42.059 0.215 0.000 0.919 983 L HN 0.053 nan 8.230 nan 0.000 0.442 984 D N -0.712 119.734 120.400 0.077 0.000 2.333 984 D HA 0.080 4.719 4.640 -0.000 0.000 0.208 984 D C 2.058 178.382 176.300 0.040 0.000 0.984 984 D CA 0.917 54.949 54.000 0.055 0.000 0.873 984 D CB 0.474 41.290 40.800 0.028 0.000 0.935 984 D HN 0.475 nan 8.370 nan 0.000 0.521 985 A N 1.094 123.945 122.820 0.052 0.000 1.873 985 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 985 A C 2.259 179.907 177.584 0.106 0.000 1.186 985 A CA 0.683 52.758 52.037 0.064 0.000 0.616 985 A CB -0.570 18.471 19.000 0.069 0.000 0.823 985 A HN 0.128 nan 8.150 nan 0.000 0.442 986 I N 0.261 120.893 120.570 0.102 0.000 2.226 986 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 986 I C 2.012 178.181 176.117 0.086 0.000 1.100 986 I CA 1.161 62.524 61.300 0.106 0.000 1.374 986 I CB -0.507 37.535 38.000 0.069 0.000 1.057 986 I HN 0.323 nan 8.210 nan 0.000 0.413 987 N N 0.941 119.684 118.700 0.072 0.000 2.192 987 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 987 N C 1.785 177.232 175.510 -0.104 0.000 1.013 987 N CA 1.245 54.307 53.050 0.020 0.000 0.863 987 N CB -0.270 38.232 38.487 0.025 0.000 0.990 987 N HN 0.241 nan 8.380 nan 0.000 0.430 988 K N 0.685 121.000 120.400 -0.141 0.000 2.002 988 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 988 K C 1.455 177.710 176.600 -0.575 0.000 1.048 988 K CA 1.453 57.537 56.287 -0.339 0.000 0.930 988 K CB -0.368 31.912 32.500 -0.366 0.000 0.714 988 K HN 0.393 nan 8.250 nan 0.000 0.438 989 H N -1.489 117.425 119.070 -0.261 0.000 2.551 989 H HA 0.109 4.665 4.556 -0.000 0.000 0.266 989 H C 1.276 176.432 175.328 -0.287 0.000 0.977 989 H CA 1.019 56.890 56.048 -0.295 0.000 1.163 989 H CB 0.355 30.046 29.762 -0.119 0.000 1.381 989 H HN 0.255 nan 8.280 nan 0.000 0.581 990 S N -0.902 114.725 115.700 -0.122 0.000 2.559 990 S HA 0.055 4.525 4.470 -0.000 0.000 0.226 990 S C 0.210 174.927 174.600 0.196 0.000 1.000 990 S CA -0.523 57.728 58.200 0.085 0.000 0.948 990 S CB -0.229 63.054 63.200 0.138 0.000 0.870 990 S HN 0.295 nan 8.310 nan 0.000 0.497 991 F N 1.239 121.210 119.950 0.034 0.000 3.080 991 F HA -0.169 4.358 4.527 -0.000 0.000 0.292 991 F C 0.438 176.227 175.800 -0.019 0.000 0.891 991 F CA 0.338 58.342 58.000 0.006 0.000 1.086 991 F CB -2.392 36.620 39.000 0.021 0.000 1.095 991 F HN 0.345 nan 8.300 nan 0.000 0.633 992 N N -0.063 118.654 118.700 0.028 0.000 2.619 992 N HA 0.437 5.177 4.740 -0.000 0.000 0.294 992 N C -0.430 174.988 175.510 -0.153 0.000 1.279 992 N CA -0.396 52.578 53.050 -0.127 0.000 0.867 992 N CB 1.709 40.017 38.487 -0.297 0.000 1.329 992 N HN 0.128 nan 8.380 nan 0.000 0.557 993 D N -0.159 120.068 120.400 -0.288 0.000 2.952 993 D HA 0.259 4.899 4.640 -0.000 0.000 0.373 993 D C -1.056 175.162 176.300 -0.137 0.000 1.360 993 D CA -0.303 53.606 54.000 -0.151 0.000 0.788 993 D CB -0.294 40.447 40.800 -0.099 0.000 1.192 993 D HN 0.202 nan 8.370 nan 0.000 0.462 994 F N 1.513 121.470 119.950 0.013 0.000 2.538 994 F HA 0.247 4.774 4.527 -0.000 0.000 0.371 994 F C 1.136 176.955 175.800 0.031 0.000 1.087 994 F CA 0.133 58.149 58.000 0.026 0.000 1.250 994 F CB 0.607 39.617 39.000 0.017 0.000 1.110 994 F HN -0.235 nan 8.300 nan 0.000 0.570 995 K N 3.832 124.381 120.400 0.248 0.000 2.259 995 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 995 K C -0.987 175.697 176.600 0.140 0.000 0.936 995 K CA -1.024 55.349 56.287 0.144 0.000 0.810 995 K CB 2.627 35.180 32.500 0.088 0.000 1.143 995 K HN 0.419 nan 8.250 nan 0.000 0.427 996 L N 1.703 122.982 121.223 0.094 0.000 2.379 996 L HA 0.451 4.791 4.340 -0.000 0.000 0.269 996 L C -0.186 176.713 176.870 0.049 0.000 1.084 996 L CA -0.119 54.765 54.840 0.073 0.000 0.802 996 L CB 0.963 43.042 42.059 0.033 0.000 1.175 996 L HN 0.556 nan 8.230 nan 0.000 0.448 997 R N 2.701 123.234 120.500 0.055 0.000 2.532 997 R HA 0.736 5.076 4.340 -0.000 0.000 0.297 997 R C -1.935 174.400 176.300 0.058 0.000 0.984 997 R CA -0.579 55.550 56.100 0.048 0.000 0.884 997 R CB 1.635 31.972 30.300 0.062 0.000 1.182 997 R HN 0.522 nan 8.270 nan 0.000 0.442 998 V N 2.002 121.943 119.914 0.045 0.000 2.815 998 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 998 V C 0.104 176.250 176.094 0.086 0.000 1.064 998 V CA -0.778 61.557 62.300 0.058 0.000 0.952 998 V CB 2.118 33.936 31.823 -0.009 0.000 1.020 998 V HN 0.924 nan 8.190 nan 0.000 0.439 999 G N 3.197 112.070 108.800 0.122 0.000 2.845 999 G HA2 0.687 4.647 3.960 -0.000 0.000 0.282 999 G HA3 0.687 4.647 3.960 -0.000 0.000 0.282 999 G C -1.113 173.876 174.900 0.148 0.000 1.546 999 G CA -0.286 44.883 45.100 0.116 0.000 1.089 999 G HN 0.524 nan 8.290 nan 0.000 0.558 1000 I N 1.810 122.433 120.570 0.089 0.000 2.525 1000 I HA 0.522 4.692 4.170 -0.000 0.000 0.301 1000 I C 0.020 176.190 176.117 0.089 0.000 0.992 1000 I CA -0.893 60.454 61.300 0.078 0.000 1.162 1000 I CB 2.355 40.360 38.000 0.008 0.000 1.332 1000 I HN 0.489 nan 8.210 nan 0.000 0.458 1001 N N 2.846 121.612 118.700 0.111 0.000 3.020 1001 N HA 0.425 5.165 4.740 -0.000 0.000 0.248 1001 N C -1.915 173.710 175.510 0.192 0.000 1.480 1001 N CA -0.557 52.579 53.050 0.142 0.000 0.874 1001 N CB 1.973 40.514 38.487 0.091 0.000 1.433 1001 N HN 0.763 nan 8.380 nan 0.000 0.530 1002 H N -0.580 118.504 119.070 0.024 0.000 3.085 1002 H HA 0.664 5.220 4.556 -0.000 0.000 0.356 1002 H C -1.020 174.346 175.328 0.063 0.000 1.178 1002 H CA -0.192 55.872 56.048 0.027 0.000 1.214 1002 H CB 1.358 31.129 29.762 0.015 0.000 1.881 1002 H HN 0.885 nan 8.280 nan 0.000 0.538 1003 G N 1.573 110.346 108.800 -0.044 0.000 2.323 1003 G HA2 0.255 4.215 3.960 -0.000 0.000 0.291 1003 G HA3 0.255 4.215 3.960 -0.000 0.000 0.291 1003 G C -3.403 171.517 174.900 0.032 0.000 1.278 1003 G CA -0.852 44.211 45.100 -0.061 0.000 0.860 1003 G HN 0.532 nan 8.290 nan 0.000 0.504 1004 P HA 0.446 nan 4.420 nan 0.000 0.271 1004 P C 0.059 177.401 177.300 0.070 0.000 1.216 1004 P CA 0.155 63.298 63.100 0.071 0.000 0.771 1004 P CB 1.553 33.288 31.700 0.058 0.000 0.864 1005 V N 1.283 121.258 119.914 0.101 0.000 3.156 1005 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 1005 V C -0.731 175.450 176.094 0.144 0.000 1.234 1005 V CA -1.132 61.224 62.300 0.094 0.000 1.065 1005 V CB 2.151 33.992 31.823 0.029 0.000 1.088 1005 V HN 0.315 nan 8.190 nan 0.000 0.451 1006 I N 1.943 122.607 120.570 0.156 0.000 2.563 1006 I HA 0.644 4.813 4.170 -0.000 0.000 0.276 1006 I C 0.585 176.826 176.117 0.206 0.000 1.074 1006 I CA -0.444 60.953 61.300 0.160 0.000 1.124 1006 I CB 1.139 39.188 38.000 0.081 0.000 1.225 1006 I HN 1.007 nan 8.210 nan 0.000 0.482 1007 A N 4.113 127.058 122.820 0.208 0.000 2.387 1007 A HA 0.835 5.155 4.320 -0.000 0.000 0.251 1007 A C 0.653 178.363 177.584 0.208 0.000 1.113 1007 A CA 0.725 52.823 52.037 0.101 0.000 0.794 1007 A CB 0.262 19.459 19.000 0.328 0.000 1.069 1007 A HN 0.956 nan 8.150 nan 0.000 0.506 1008 G N -2.440 106.416 108.800 0.094 0.000 2.361 1008 G HA2 0.471 4.431 3.960 -0.000 0.000 0.331 1008 G HA3 0.471 4.431 3.960 -0.000 0.000 0.331 1008 G C -1.019 174.096 174.900 0.358 0.000 1.324 1008 G CA -0.290 45.088 45.100 0.463 0.000 0.984 1008 G HN 1.393 nan 8.290 nan 0.000 0.586 1009 V N 0.239 120.387 119.914 0.390 0.000 3.093 1009 V HA 0.909 5.029 4.120 -0.000 0.000 0.320 1009 V C 0.411 176.679 176.094 0.289 0.000 1.093 1009 V CA -0.720 61.755 62.300 0.291 0.000 1.016 1009 V CB 1.797 33.736 31.823 0.193 0.000 1.096 1009 V HN 1.047 nan 8.190 nan 0.000 0.452 1010 I N 0.188 120.904 120.570 0.243 0.000 2.842 1010 I HA 0.675 4.845 4.170 -0.000 0.000 0.297 1010 I C -0.426 175.765 176.117 0.123 0.000 1.380 1010 I CA 0.202 61.618 61.300 0.194 0.000 1.018 1010 I CB 2.075 40.290 38.000 0.358 0.000 1.311 1010 I HN 1.027 nan 8.210 nan 0.000 0.439 1011 G N 4.367 113.210 108.800 0.071 0.000 3.338 1011 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 1011 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 1011 G C 0.102 175.021 174.900 0.032 0.000 1.053 1011 G CA -0.103 45.027 45.100 0.051 0.000 0.852 1011 G HN 1.300 nan 8.290 nan 0.000 0.545 1012 A N 2.180 125.011 122.820 0.018 0.000 1.854 1012 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 1012 A C 2.374 179.966 177.584 0.013 0.000 1.192 1012 A CA 2.295 54.338 52.037 0.010 0.000 0.611 1012 A CB -0.419 18.584 19.000 0.004 0.000 0.832 1012 A HN 0.816 nan 8.150 nan 0.000 0.442 1013 Q N -0.174 119.635 119.800 0.016 0.000 1.861 1013 Q HA -0.185 4.155 4.340 -0.000 0.000 0.242 1013 Q C 0.932 176.942 176.000 0.017 0.000 1.025 1013 Q CA 1.819 57.631 55.803 0.015 0.000 0.886 1013 Q CB -0.338 28.409 28.738 0.016 0.000 0.969 1013 Q HN 0.628 nan 8.270 nan 0.000 0.418 1014 K N 1.100 121.513 120.400 0.022 0.000 2.562 1014 K HA 0.295 4.615 4.320 -0.000 0.000 0.206 1014 K C -2.576 174.045 176.600 0.034 0.000 1.033 1014 K CA -1.848 54.453 56.287 0.023 0.000 1.029 1014 K CB 1.053 33.565 32.500 0.019 0.000 1.393 1014 K HN -0.100 nan 8.250 nan 0.000 0.539 1015 P HA -0.146 nan 4.420 nan 0.000 0.257 1015 P C -1.175 176.170 177.300 0.075 0.000 1.153 1015 P CA 0.796 63.931 63.100 0.058 0.000 0.762 1015 P CB 0.403 32.133 31.700 0.050 0.000 0.743 1016 Q N 2.012 121.870 119.800 0.096 0.000 2.340 1016 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 1016 Q C -0.949 175.135 176.000 0.140 0.000 1.031 1016 Q CA -0.867 54.995 55.803 0.098 0.000 0.804 1016 Q CB 1.719 30.492 28.738 0.058 0.000 1.286 1016 Q HN 0.402 nan 8.270 nan 0.000 0.448 1017 Y N 2.653 122.958 120.300 0.009 0.000 2.465 1017 Y HA 0.154 4.703 4.550 -0.000 0.000 0.331 1017 Y C -0.566 175.275 175.900 -0.099 0.000 1.102 1017 Y CA 0.761 58.860 58.100 -0.001 0.000 1.358 1017 Y CB 0.555 39.006 38.460 -0.015 0.000 1.213 1017 Y HN 0.546 nan 8.280 nan 0.000 0.525 1018 D N 5.905 125.870 120.400 -0.725 0.000 2.736 1018 D HA 0.269 4.908 4.640 -0.000 0.000 0.223 1018 D C -1.307 174.306 176.300 -1.146 0.000 1.231 1018 D CA -0.545 52.923 54.000 -0.887 0.000 0.818 1018 D CB 1.628 41.904 40.800 -0.873 0.000 1.587 1018 D HN 0.612 nan 8.370 nan 0.000 0.463 1019 I N -0.885 119.140 120.570 -0.908 0.000 2.412 1019 I HA 0.583 4.753 4.170 -0.000 0.000 0.296 1019 I C 0.122 175.872 176.117 -0.612 0.000 0.987 1019 I CA -0.719 60.230 61.300 -0.585 0.000 1.180 1019 I CB 1.656 39.451 38.000 -0.342 0.000 1.340 1019 I HN 0.162 nan 8.210 nan 0.000 0.455 1020 W N 3.840 125.081 121.300 -0.098 0.000 2.879 1020 W HA 0.702 5.362 4.660 0.000 0.000 0.491 1020 W C 0.446 176.943 176.519 -0.036 0.000 1.615 1020 W CA 0.007 57.319 57.345 -0.055 0.000 1.532 1020 W CB 0.973 30.398 29.460 -0.059 0.000 2.340 1020 W HN 0.952 nan 8.180 nan 0.000 0.706 1021 G N 0.820 109.773 108.800 0.256 0.000 2.640 1021 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.686 1021 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.686 1021 G C 0.188 175.141 174.900 0.090 0.000 1.229 1021 G CA -0.091 45.086 45.100 0.129 0.000 0.796 1021 G HN 0.584 nan 8.290 nan 0.000 0.654 1022 N N 0.071 118.807 118.700 0.060 0.000 2.205 1022 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 1022 N C 2.131 177.657 175.510 0.027 0.000 1.015 1022 N CA 2.329 55.402 53.050 0.038 0.000 0.862 1022 N CB -0.149 38.350 38.487 0.021 0.000 0.986 1022 N HN 0.656 nan 8.380 nan 0.000 0.429 1023 T N 0.504 115.074 114.554 0.026 0.000 2.721 1023 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 1023 T C 2.001 176.726 174.700 0.042 0.000 1.038 1023 T CA 1.432 63.544 62.100 0.019 0.000 1.145 1023 T CB -0.268 68.609 68.868 0.016 0.000 0.858 1023 T HN 0.092 nan 8.240 nan 0.000 0.459 1024 V N 2.359 122.306 119.914 0.056 0.000 2.379 1024 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 1024 V C 2.593 178.715 176.094 0.046 0.000 1.044 1024 V CA 1.391 63.751 62.300 0.101 0.000 1.036 1024 V CB -0.642 31.222 31.823 0.067 0.000 0.664 1024 V HN 0.564 nan 8.190 nan 0.000 0.453 1025 N N 0.802 119.507 118.700 0.009 0.000 2.104 1025 N HA -0.157 4.582 4.740 -0.000 0.000 0.190 1025 N C 1.783 177.242 175.510 -0.085 0.000 1.024 1025 N CA 1.751 54.777 53.050 -0.041 0.000 0.853 1025 N CB -0.026 38.456 38.487 -0.009 0.000 1.008 1025 N HN 0.333 nan 8.380 nan 0.000 0.424 1026 V N 1.569 121.455 119.914 -0.046 0.000 2.427 1026 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 1026 V C 2.639 178.692 176.094 -0.069 0.000 1.051 1026 V CA 1.576 63.846 62.300 -0.049 0.000 1.048 1026 V CB -0.892 30.919 31.823 -0.019 0.000 0.666 1026 V HN 0.421 nan 8.190 nan 0.000 0.456 1027 A N 0.820 123.618 122.820 -0.038 0.000 1.883 1027 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 1027 A C 2.591 179.995 177.584 -0.301 0.000 1.186 1027 A CA 2.539 54.578 52.037 0.005 0.000 0.624 1027 A CB -0.901 18.260 19.000 0.269 0.000 0.822 1027 A HN 0.683 nan 8.150 nan 0.000 0.444 1028 S N -0.177 115.066 115.700 -0.763 0.000 2.356 1028 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 1028 S C 1.938 176.260 174.600 -0.463 0.000 1.032 1028 S CA 1.247 58.758 58.200 -1.147 0.000 1.005 1028 S CB -0.531 62.056 63.200 -1.022 0.000 0.867 1028 S HN 0.521 nan 8.310 nan 0.000 0.449 1029 R N 0.456 120.792 120.500 -0.273 0.000 2.241 1029 R HA 0.186 4.526 4.340 -0.000 0.000 0.224 1029 R C 1.676 177.920 176.300 -0.094 0.000 1.101 1029 R CA 0.641 56.654 56.100 -0.144 0.000 0.995 1029 R CB -0.635 29.607 30.300 -0.096 0.000 0.870 1029 R HN 0.475 nan 8.270 nan 0.000 0.463 1030 M N 0.172 119.716 119.600 -0.093 0.000 2.618 1030 M HA -0.036 4.444 4.480 -0.000 0.000 0.240 1030 M C 0.665 176.969 176.300 0.007 0.000 1.123 1030 M CA 0.888 56.174 55.300 -0.024 0.000 1.060 1030 M CB -0.193 32.409 32.600 0.003 0.000 1.535 1030 M HN 0.012 nan 8.290 nan 0.000 0.507 1031 D N -0.771 119.607 120.400 -0.036 0.000 2.932 1031 D HA -0.010 4.630 4.640 -0.000 0.000 0.294 1031 D C 1.706 178.010 176.300 0.008 0.000 1.119 1031 D CA 1.125 55.131 54.000 0.009 0.000 0.980 1031 D CB 0.197 41.002 40.800 0.008 0.000 1.361 1031 D HN 0.159 nan 8.370 nan 0.000 0.466 1032 S N -0.743 114.935 115.700 -0.037 0.000 2.440 1032 S HA -0.191 4.279 4.470 -0.000 0.000 0.240 1032 S C 1.824 176.431 174.600 0.012 0.000 1.014 1032 S CA 1.801 59.992 58.200 -0.015 0.000 0.980 1032 S CB -1.079 62.095 63.200 -0.043 0.000 0.775 1032 S HN 0.455 nan 8.310 nan 0.000 0.499 1033 T N -2.064 112.500 114.554 0.017 0.000 3.085 1033 T HA 0.489 4.839 4.350 -0.000 0.000 0.264 1033 T C 0.918 175.672 174.700 0.091 0.000 1.019 1033 T CA 0.034 62.158 62.100 0.040 0.000 0.910 1033 T CB 0.090 68.970 68.868 0.019 0.000 1.059 1033 T HN 0.404 nan 8.240 nan 0.000 0.542 1034 G N 1.037 109.899 108.800 0.102 0.000 2.611 1034 G HA2 0.505 4.464 3.960 -0.000 0.000 0.273 1034 G HA3 0.505 4.464 3.960 -0.000 0.000 0.273 1034 G C -0.807 174.173 174.900 0.132 0.000 1.305 1034 G CA -0.390 44.816 45.100 0.176 0.000 1.010 1034 G HN 0.361 nan 8.290 nan 0.000 0.509 1035 V N 0.104 120.057 119.914 0.064 0.000 2.715 1035 V HA 0.325 4.445 4.120 -0.000 0.000 0.310 1035 V C 0.409 176.450 176.094 -0.089 0.000 1.054 1035 V CA -0.715 61.543 62.300 -0.071 0.000 0.928 1035 V CB 1.766 33.412 31.823 -0.295 0.000 1.007 1035 V HN 0.569 nan 8.190 nan 0.000 0.437 1036 L N 3.544 124.737 121.223 -0.050 0.000 2.525 1036 L HA 0.150 4.490 4.340 -0.000 0.000 0.278 1036 L C 0.854 177.690 176.870 -0.055 0.000 1.218 1036 L CA 0.362 55.188 54.840 -0.023 0.000 0.878 1036 L CB -0.202 41.861 42.059 0.006 0.000 1.127 1036 L HN 0.748 nan 8.230 nan 0.000 0.492 1037 D N 0.675 121.060 120.400 -0.025 0.000 3.012 1037 D HA -0.154 4.486 4.640 -0.000 0.000 0.222 1037 D C -0.262 176.008 176.300 -0.050 0.000 1.167 1037 D CA 1.276 55.264 54.000 -0.019 0.000 0.854 1037 D CB -0.448 40.345 40.800 -0.011 0.000 1.107 1037 D HN 0.426 nan 8.370 nan 0.000 0.421 1038 K N -0.048 120.295 120.400 -0.096 0.000 2.427 1038 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 1038 K C 0.224 176.802 176.600 -0.038 0.000 0.931 1038 K CA -0.650 55.552 56.287 -0.143 0.000 0.793 1038 K CB 2.045 34.257 32.500 -0.480 0.000 1.211 1038 K HN 0.009 nan 8.250 nan 0.000 0.426 1039 I N 1.781 122.358 120.570 0.011 0.000 2.385 1039 I HA 0.199 4.368 4.170 -0.000 0.000 0.294 1039 I C 0.340 176.566 176.117 0.182 0.000 0.988 1039 I CA -0.527 60.789 61.300 0.027 0.000 1.265 1039 I CB 1.268 39.205 38.000 -0.105 0.000 1.388 1039 I HN 0.290 nan 8.210 nan 0.000 0.480 1040 Q N 5.882 125.785 119.800 0.172 0.000 2.347 1040 Q HA 0.532 4.872 4.340 -0.000 0.000 0.262 1040 Q C -1.130 174.924 176.000 0.090 0.000 0.980 1040 Q CA -0.664 55.254 55.803 0.191 0.000 0.867 1040 Q CB 1.860 30.707 28.738 0.182 0.000 1.242 1040 Q HN 0.620 nan 8.270 nan 0.000 0.453 1041 V N 0.563 120.526 119.914 0.081 0.000 2.715 1041 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 1041 V C 0.232 176.384 176.094 0.097 0.000 1.054 1041 V CA -0.725 61.613 62.300 0.063 0.000 0.928 1041 V CB 1.351 33.185 31.823 0.019 0.000 1.007 1041 V HN 0.837 nan 8.190 nan 0.000 0.437 1042 T N -0.272 114.333 114.554 0.086 0.000 2.770 1042 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 1042 T C 0.918 175.661 174.700 0.072 0.000 0.981 1042 T CA 0.746 62.907 62.100 0.102 0.000 0.955 1042 T CB 1.131 70.040 68.868 0.067 0.000 1.060 1042 T HN 0.957 nan 8.240 nan 0.000 0.531 1043 E N 1.090 121.337 120.200 0.079 0.000 2.007 1043 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 1043 E C 1.959 178.498 176.600 -0.101 0.000 1.020 1043 E CA 2.153 58.523 56.400 -0.050 0.000 0.845 1043 E CB -0.533 29.193 29.700 0.044 0.000 0.779 1043 E HN 0.832 nan 8.360 nan 0.000 0.466 1044 E N -0.182 120.014 120.200 -0.007 0.000 2.130 1044 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 1044 E C 2.117 178.767 176.600 0.084 0.000 0.998 1044 E CA 2.033 58.453 56.400 0.033 0.000 0.806 1044 E CB -1.222 28.525 29.700 0.079 0.000 0.738 1044 E HN 0.293 nan 8.360 nan 0.000 0.459 1045 T N 0.193 114.838 114.554 0.152 0.000 2.788 1045 T HA -0.190 4.159 4.350 -0.000 0.000 0.268 1045 T C 1.939 176.604 174.700 -0.058 0.000 1.044 1045 T CA 1.457 63.610 62.100 0.088 0.000 1.139 1045 T CB -0.460 68.490 68.868 0.137 0.000 0.867 1045 T HN 0.332 nan 8.240 nan 0.000 0.454 1046 S N 1.058 116.687 115.700 -0.118 0.000 2.353 1046 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 1046 S C 2.034 176.528 174.600 -0.177 0.000 1.035 1046 S CA 1.136 59.197 58.200 -0.230 0.000 1.025 1046 S CB -0.617 62.219 63.200 -0.607 0.000 0.902 1046 S HN 0.457 nan 8.310 nan 0.000 0.440 1047 L N 1.124 122.244 121.223 -0.173 0.000 1.956 1047 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 1047 L C 2.562 179.385 176.870 -0.077 0.000 1.073 1047 L CA 1.876 56.645 54.840 -0.118 0.000 0.762 1047 L CB -0.850 41.148 42.059 -0.102 0.000 0.889 1047 L HN 0.347 nan 8.230 nan 0.000 0.433 1048 I N -0.210 120.308 120.570 -0.086 0.000 2.300 1048 I HA -0.336 3.834 4.170 -0.000 0.000 0.252 1048 I C 2.500 178.607 176.117 -0.017 0.000 1.119 1048 I CA 1.463 62.711 61.300 -0.087 0.000 1.384 1048 I CB -0.297 37.609 38.000 -0.157 0.000 1.062 1048 I HN 0.288 nan 8.210 nan 0.000 0.426 1049 L N -0.254 120.970 121.223 0.001 0.000 2.109 1049 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 1049 L C 2.599 179.586 176.870 0.195 0.000 1.086 1049 L CA 1.195 56.117 54.840 0.135 0.000 0.760 1049 L CB -0.431 41.649 42.059 0.036 0.000 0.910 1049 L HN 0.279 nan 8.230 nan 0.000 0.437 1050 Q N -0.545 119.305 119.800 0.083 0.000 2.079 1050 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 1050 Q C 1.828 177.852 176.000 0.039 0.000 0.974 1050 Q CA 1.947 57.791 55.803 0.068 0.000 0.840 1050 Q CB -0.239 28.508 28.738 0.014 0.000 0.898 1050 Q HN 0.511 nan 8.270 nan 0.000 0.430 1051 T N -1.866 112.698 114.554 0.016 0.000 3.496 1051 T HA 0.099 4.449 4.350 -0.000 0.000 0.253 1051 T C 0.841 175.551 174.700 0.016 0.000 1.134 1051 T CA 0.334 62.436 62.100 0.004 0.000 0.993 1051 T CB -0.202 68.656 68.868 -0.016 0.000 1.018 1051 T HN 0.152 nan 8.240 nan 0.000 0.571 1052 L N -0.608 120.635 121.223 0.034 0.000 3.386 1052 L HA 0.449 4.789 4.340 -0.000 0.000 0.307 1052 L C 1.388 178.206 176.870 -0.088 0.000 1.235 1052 L CA -0.128 54.724 54.840 0.020 0.000 1.056 1052 L CB 0.481 42.606 42.059 0.109 0.000 1.453 1052 L HN 0.448 nan 8.230 nan 0.000 0.615 1053 G N -0.027 108.726 108.800 -0.078 0.000 2.164 1053 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.212 1053 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.212 1053 G C -0.451 174.305 174.900 -0.240 0.000 1.031 1053 G CA -0.381 44.624 45.100 -0.159 0.000 0.730 1053 G HN 0.264 nan 8.290 nan 0.000 0.501 1054 Y N 0.431 120.747 120.300 0.026 0.000 2.446 1054 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 1054 Y C 0.901 176.822 175.900 0.035 0.000 0.984 1054 Y CA -0.287 57.838 58.100 0.041 0.000 1.058 1054 Y CB 2.205 40.690 38.460 0.043 0.000 1.220 1054 Y HN 0.298 nan 8.280 nan 0.000 0.455 1055 T N -0.299 114.411 114.554 0.260 0.000 2.795 1055 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 1055 T C -0.444 174.356 174.700 0.166 0.000 0.980 1055 T CA -0.589 61.609 62.100 0.164 0.000 1.012 1055 T CB 0.532 69.481 68.868 0.134 0.000 0.936 1055 T HN 0.598 nan 8.240 nan 0.000 0.457 1056 C N 1.850 121.232 119.300 0.137 0.000 2.848 1056 C HA 0.888 5.348 4.460 -0.000 0.000 0.317 1056 C C 0.327 175.451 174.990 0.224 0.000 1.260 1056 C CA -0.611 58.508 59.018 0.169 0.000 1.656 1056 C CB 2.055 29.861 27.740 0.110 0.000 2.174 1056 C HN 1.046 nan 8.230 nan 0.000 0.479 1057 T N 0.402 115.124 114.554 0.280 0.000 2.893 1057 T HA 0.336 4.686 4.350 -0.000 0.000 0.293 1057 T C -0.762 174.003 174.700 0.108 0.000 1.027 1057 T CA -0.219 62.014 62.100 0.222 0.000 0.988 1057 T CB 1.263 70.254 68.868 0.205 0.000 1.043 1057 T HN 0.852 nan 8.240 nan 0.000 0.461 1058 C N 4.411 123.637 119.300 -0.124 0.000 2.482 1058 C HA 0.345 4.805 4.460 -0.000 0.000 0.378 1058 C C 2.145 176.868 174.990 -0.445 0.000 1.284 1058 C CA -0.416 58.215 59.018 -0.645 0.000 1.826 1058 C CB -0.680 26.682 27.740 -0.630 0.000 2.473 1058 C HN 1.040 nan 8.230 nan 0.000 0.562 1059 R N 3.665 123.776 120.500 -0.649 0.000 2.090 1059 R HA 0.272 4.612 4.340 -0.000 0.000 0.228 1059 R C 1.017 177.124 176.300 -0.321 0.000 1.110 1059 R CA 1.573 57.313 56.100 -0.601 0.000 0.973 1059 R CB -0.159 29.511 30.300 -1.050 0.000 0.869 1059 R HN 1.084 nan 8.270 nan 0.000 0.440 1060 G N -0.180 108.404 108.800 -0.359 0.000 2.293 1060 G HA2 0.003 3.963 3.960 -0.000 0.000 0.282 1060 G HA3 0.003 3.963 3.960 -0.000 0.000 0.282 1060 G C -1.043 173.728 174.900 -0.215 0.000 1.299 1060 G CA -0.448 44.513 45.100 -0.231 0.000 1.018 1060 G HN 0.043 nan 8.290 nan 0.000 0.478 1061 I N 0.605 121.094 120.570 -0.135 0.000 2.713 1061 I HA 0.686 4.856 4.170 -0.000 0.000 0.300 1061 I C 0.388 176.454 176.117 -0.085 0.000 1.009 1061 I CA -0.780 60.459 61.300 -0.101 0.000 1.305 1061 I CB 1.198 39.158 38.000 -0.067 0.000 1.430 1061 I HN 0.544 nan 8.210 nan 0.000 0.546 1062 I N 3.714 124.244 120.570 -0.067 0.000 2.775 1062 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 1062 I C -0.592 175.503 176.117 -0.036 0.000 1.287 1062 I CA -0.574 60.696 61.300 -0.051 0.000 1.029 1062 I CB 2.166 40.130 38.000 -0.059 0.000 1.282 1062 I HN 0.586 nan 8.210 nan 0.000 0.426 1063 N N 6.405 125.088 118.700 -0.027 0.000 2.408 1063 N HA 0.261 5.001 4.740 -0.000 0.000 0.257 1063 N C -1.313 174.183 175.510 -0.023 0.000 1.064 1063 N CA -0.107 52.929 53.050 -0.022 0.000 0.952 1063 N CB 1.167 39.644 38.487 -0.017 0.000 1.093 1063 N HN 0.284 nan 8.380 nan 0.000 0.490 1064 V N 5.021 124.922 119.914 -0.022 0.000 2.294 1064 V HA 0.138 4.257 4.120 -0.000 0.000 0.272 1064 V C 0.723 176.805 176.094 -0.019 0.000 1.027 1064 V CA -0.918 61.367 62.300 -0.024 0.000 0.823 1064 V CB 0.597 32.405 31.823 -0.025 0.000 1.030 1064 V HN 0.587 nan 8.190 nan 0.000 0.457 1065 K N 3.657 124.046 120.400 -0.019 0.000 2.477 1065 K HA 0.175 4.495 4.320 -0.000 0.000 0.275 1065 K C 1.314 177.907 176.600 -0.011 0.000 1.054 1065 K CA 1.425 57.704 56.287 -0.014 0.000 1.135 1065 K CB -0.138 32.354 32.500 -0.013 0.000 0.854 1065 K HN 1.007 nan 8.250 nan 0.000 0.484 1066 G N 3.898 112.693 108.800 -0.008 0.000 2.399 1066 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 1066 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 1066 G C 0.832 175.729 174.900 -0.005 0.000 1.096 1066 G CA 0.381 45.478 45.100 -0.005 0.000 0.650 1066 G HN 0.639 nan 8.290 nan 0.000 0.512 1067 K N 1.004 121.399 120.400 -0.008 0.000 2.358 1067 K HA 0.464 4.784 4.320 -0.000 0.000 0.200 1067 K C 1.606 178.201 176.600 -0.008 0.000 1.030 1067 K CA 1.258 57.540 56.287 -0.007 0.000 1.097 1067 K CB 0.130 32.624 32.500 -0.009 0.000 0.862 1067 K HN 1.604 nan 8.250 nan 0.000 0.534 1068 G N 1.061 109.856 108.800 -0.009 0.000 2.509 1068 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 1068 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 1068 G C -1.115 173.778 174.900 -0.013 0.000 1.152 1068 G CA -0.057 45.037 45.100 -0.010 0.000 0.951 1068 G HN 0.339 nan 8.290 nan 0.000 0.559 1069 D N 1.236 121.628 120.400 -0.013 0.000 2.217 1069 D HA 0.669 5.309 4.640 -0.000 0.000 0.243 1069 D C 0.130 176.420 176.300 -0.018 0.000 1.054 1069 D CA 0.034 54.023 54.000 -0.018 0.000 0.838 1069 D CB 1.461 42.249 40.800 -0.019 0.000 1.162 1069 D HN 0.492 nan 8.370 nan 0.000 0.472 1070 L N 1.140 122.349 121.223 -0.024 0.000 2.401 1070 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 1070 L C 0.125 176.975 176.870 -0.035 0.000 0.991 1070 L CA -0.973 53.856 54.840 -0.018 0.000 0.818 1070 L CB 2.602 44.654 42.059 -0.012 0.000 1.321 1070 L HN 0.033 nan 8.230 nan 0.000 0.413 1071 K N 2.004 122.391 120.400 -0.021 0.000 2.297 1071 K HA 0.421 4.741 4.320 -0.000 0.000 0.286 1071 K C -0.339 176.237 176.600 -0.039 0.000 1.053 1071 K CA -0.209 56.039 56.287 -0.065 0.000 0.940 1071 K CB 0.978 33.461 32.500 -0.028 0.000 1.019 1071 K HN 0.765 nan 8.250 nan 0.000 0.475 1072 T N 0.378 114.821 114.554 -0.185 0.000 2.940 1072 T HA 0.500 4.850 4.350 -0.000 0.000 0.288 1072 T C -0.922 173.561 174.700 -0.361 0.000 1.045 1072 T CA -0.692 61.332 62.100 -0.127 0.000 1.018 1072 T CB 0.785 69.547 68.868 -0.177 0.000 1.151 1072 T HN 0.410 nan 8.240 nan 0.000 0.529 1073 Y N -0.937 119.215 120.300 -0.247 0.000 2.553 1073 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 1073 Y C -1.012 174.757 175.900 -0.220 0.000 1.019 1073 Y CA -1.742 56.208 58.100 -0.251 0.000 1.032 1073 Y CB 1.727 40.131 38.460 -0.094 0.000 1.284 1073 Y HN 0.596 nan 8.280 nan 0.000 0.466 1074 F N 1.231 121.265 119.950 0.141 0.000 2.420 1074 F HA 0.523 5.050 4.527 0.000 0.000 0.342 1074 F C -0.031 175.813 175.800 0.074 0.000 1.113 1074 F CA -1.485 56.559 58.000 0.073 0.000 1.059 1074 F CB 1.112 40.141 39.000 0.047 0.000 1.128 1074 F HN 0.048 nan 8.300 nan 0.000 0.475 1075 V N 4.601 124.654 119.914 0.232 0.000 2.555 1075 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 1075 V C 0.409 176.596 176.094 0.156 0.000 1.044 1075 V CA -0.581 61.781 62.300 0.104 0.000 1.026 1075 V CB 0.336 32.113 31.823 -0.077 0.000 0.981 1075 V HN 0.631 nan 8.190 nan 0.000 0.480 1076 N N 2.575 121.381 118.700 0.177 0.000 2.463 1076 N HA 0.543 5.283 4.740 -0.000 0.000 0.270 1076 N C -0.096 175.545 175.510 0.219 0.000 1.205 1076 N CA -0.174 52.982 53.050 0.178 0.000 0.974 1076 N CB 1.760 40.343 38.487 0.160 0.000 1.197 1076 N HN 0.749 nan 8.380 nan 0.000 0.504 1077 T N 0.000 114.650 114.554 0.160 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.175 62.100 0.125 0.000 1.349 1077 T CB 0.000 68.918 68.868 0.083 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658