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 3c15_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 0.000 175.383 175.328 0.091 0.000 0.993 879 H CA 0.000 56.110 56.048 0.103 0.000 1.023 879 H CB 0.000 29.789 29.762 0.045 0.000 1.292 880 Q N 2.151 121.999 119.800 0.079 0.000 2.375 880 Q HA 0.679 5.230 4.340 0.352 0.000 0.271 880 Q C -0.675 175.383 176.000 0.097 0.000 1.074 880 Q CA -0.986 54.813 55.803 -0.007 0.000 0.808 880 Q CB 2.549 31.275 28.738 -0.020 0.000 1.327 880 Q HN 0.697 nan 8.270 nan 0.000 0.441 881 S N 1.209 116.918 115.700 0.015 0.000 2.634 881 S HA 0.576 5.258 4.470 0.352 0.000 0.261 881 S C -0.770 173.861 174.600 0.051 0.000 1.271 881 S CA -0.231 58.035 58.200 0.110 0.000 0.985 881 S CB 0.323 63.554 63.200 0.052 0.000 0.968 881 S HN 0.591 nan 8.310 nan 0.000 0.568 882 Y N -1.501 118.838 120.300 0.065 0.000 2.644 882 Y HA 0.410 5.172 4.550 0.353 0.000 0.338 882 Y C 0.589 176.535 175.900 0.076 0.000 1.119 882 Y CA -0.894 57.252 58.100 0.076 0.000 1.060 882 Y CB 1.815 40.331 38.460 0.093 0.000 1.294 882 Y HN 0.651 nan 8.280 nan 0.000 0.472 883 D N -0.418 120.141 120.400 0.265 0.000 2.525 883 D HA 0.072 4.923 4.640 0.352 0.000 0.248 883 D C -0.330 176.106 176.300 0.228 0.000 1.000 883 D CA 1.009 55.125 54.000 0.194 0.000 0.923 883 D CB 0.811 41.699 40.800 0.148 0.000 1.101 883 D HN 0.293 nan 8.370 nan 0.000 0.493 884 C N 2.219 121.700 119.300 0.303 0.000 3.418 884 C HA 0.479 5.150 4.460 0.352 0.000 0.238 884 C C -0.681 174.537 174.990 0.381 0.000 1.205 884 C CA -0.468 58.759 59.018 0.349 0.000 1.376 884 C CB -0.868 27.150 27.740 0.463 0.000 1.826 884 C HN -0.161 nan 8.230 nan 0.000 0.513 885 V N 3.224 123.260 119.914 0.204 0.000 2.483 885 V HA 0.447 4.778 4.120 0.352 0.000 0.295 885 V C 0.296 176.387 176.094 -0.004 0.000 1.035 885 V CA -0.386 61.953 62.300 0.066 0.000 0.896 885 V CB 1.628 33.409 31.823 -0.069 0.000 0.986 885 V HN 0.801 nan 8.190 nan 0.000 0.447 886 C N 7.270 126.500 119.300 -0.116 0.000 2.206 886 C HA 0.646 5.318 4.460 0.352 0.000 0.324 886 C C -0.015 174.929 174.990 -0.077 0.000 1.120 886 C CA -0.516 58.432 59.018 -0.116 0.000 1.546 886 C CB -0.747 26.816 27.740 -0.294 0.000 2.023 886 C HN 0.668 nan 8.230 nan 0.000 0.448 887 V N 7.957 127.857 119.914 -0.023 0.000 2.546 887 V HA 0.422 4.753 4.120 0.352 0.000 0.284 887 V C 0.309 176.420 176.094 0.028 0.000 1.050 887 V CA -0.077 62.209 62.300 -0.023 0.000 0.981 887 V CB 1.443 33.287 31.823 0.036 0.000 0.990 887 V HN 0.905 nan 8.190 nan 0.000 0.474 888 M N 5.040 124.615 119.600 -0.042 0.000 2.327 888 M HA 0.596 5.288 4.480 0.352 0.000 0.298 888 M C -2.258 173.997 176.300 -0.074 0.000 1.065 888 M CA -0.377 54.946 55.300 0.039 0.000 0.916 888 M CB 1.946 34.576 32.600 0.050 0.000 1.630 888 M HN 0.515 nan 8.290 nan 0.000 0.442 889 F N 2.912 122.878 119.950 0.027 0.000 2.458 889 F HA 0.726 5.464 4.527 0.352 0.000 0.336 889 F C 0.123 175.949 175.800 0.042 0.000 1.114 889 F CA -0.609 57.412 58.000 0.036 0.000 0.987 889 F CB 2.185 41.193 39.000 0.012 0.000 1.130 889 F HN 0.641 nan 8.300 nan 0.000 0.458 890 A N 2.438 125.385 122.820 0.210 0.000 2.646 890 A HA 0.614 5.145 4.320 0.352 0.000 0.312 890 A C -0.450 177.223 177.584 0.148 0.000 1.245 890 A CA -0.579 51.536 52.037 0.131 0.000 0.755 890 A CB 0.058 19.077 19.000 0.032 0.000 1.132 890 A HN 0.663 nan 8.150 nan 0.000 0.458 891 S N 1.131 116.906 115.700 0.126 0.000 2.669 891 S HA 0.782 5.463 4.470 0.352 0.000 0.270 891 S C -0.048 174.596 174.600 0.074 0.000 1.225 891 S CA -0.550 57.711 58.200 0.101 0.000 0.991 891 S CB 0.947 64.205 63.200 0.098 0.000 0.987 891 S HN 0.543 nan 8.310 nan 0.000 0.552 892 I N 1.016 121.622 120.570 0.061 0.000 2.668 892 I HA 0.281 4.662 4.170 0.352 0.000 0.276 892 I C -2.282 173.934 176.117 0.165 0.000 1.139 892 I CA -2.035 59.314 61.300 0.081 0.000 1.133 892 I CB 1.464 39.434 38.000 -0.050 0.000 1.327 892 I HN 0.413 nan 8.210 nan 0.000 0.520 893 P HA -0.115 nan 4.420 nan 0.000 0.218 893 P C 1.008 178.434 177.300 0.210 0.000 1.149 893 P CA 1.105 64.298 63.100 0.155 0.000 0.817 893 P CB 0.248 32.010 31.700 0.102 0.000 0.785 894 D N -1.764 118.785 120.400 0.249 0.000 2.315 894 D HA -0.162 4.689 4.640 0.352 0.000 0.211 894 D C 1.468 178.044 176.300 0.460 0.000 0.977 894 D CA 0.743 54.916 54.000 0.288 0.000 0.894 894 D CB -0.462 40.493 40.800 0.259 0.000 0.910 894 D HN 0.136 nan 8.370 nan 0.000 0.490 895 F N 1.611 121.763 119.950 0.336 0.000 2.098 895 F HA -0.056 4.680 4.527 0.349 0.000 0.294 895 F C 2.278 178.289 175.800 0.353 0.000 1.107 895 F CA 1.105 59.318 58.000 0.355 0.000 1.234 895 F CB -0.120 38.922 39.000 0.071 0.000 1.002 895 F HN -0.258 nan 8.300 nan 0.000 0.472 896 K N 0.359 120.916 120.400 0.261 0.000 2.127 896 K HA -0.279 4.253 4.320 0.352 0.000 0.208 896 K C 1.880 178.548 176.600 0.113 0.000 1.047 896 K CA 2.210 58.584 56.287 0.145 0.000 0.927 896 K CB -0.202 32.383 32.500 0.142 0.000 0.716 896 K HN 0.433 nan 8.250 nan 0.000 0.450 897 E N -0.273 120.004 120.200 0.129 0.000 2.017 897 E HA -0.220 4.341 4.350 0.352 0.000 0.193 897 E C 1.830 178.478 176.600 0.080 0.000 0.997 897 E CA 1.648 58.105 56.400 0.096 0.000 0.804 897 E CB -0.348 29.413 29.700 0.102 0.000 0.757 897 E HN 0.395 nan 8.360 nan 0.000 0.448 898 F N 1.032 120.953 119.950 -0.049 0.000 2.250 898 F HA -0.199 4.540 4.527 0.352 0.000 0.301 898 F C 0.840 176.542 175.800 -0.164 0.000 1.077 898 F CA 0.561 58.510 58.000 -0.086 0.000 1.348 898 F CB -0.116 38.894 39.000 0.017 0.000 1.040 898 F HN -0.028 nan 8.300 nan 0.000 0.509 899 Y N 3.194 123.293 120.300 -0.334 0.000 2.605 899 Y HA 0.263 5.023 4.550 0.351 0.000 0.336 899 Y C 0.111 175.842 175.900 -0.282 0.000 1.111 899 Y CA -0.117 57.755 58.100 -0.381 0.000 1.422 899 Y CB -0.096 38.193 38.460 -0.284 0.000 1.193 899 Y HN 0.146 nan 8.280 nan 0.000 0.526 900 T N 2.516 116.580 114.554 -0.817 0.000 2.906 900 T HA 0.503 5.065 4.350 0.352 0.000 0.295 900 T C -0.822 173.461 174.700 -0.695 0.000 1.075 900 T CA -1.167 60.563 62.100 -0.618 0.000 1.005 900 T CB 1.891 70.506 68.868 -0.423 0.000 1.136 900 T HN 0.637 nan 8.240 nan 0.000 0.498 901 E N 1.547 121.484 120.200 -0.439 0.000 2.795 901 E HA 0.408 4.969 4.350 0.352 0.000 0.226 901 E C -0.520 175.968 176.600 -0.187 0.000 1.088 901 E CA -0.547 55.666 56.400 -0.313 0.000 0.812 901 E CB 1.011 30.575 29.700 -0.227 0.000 1.328 901 E HN 0.776 nan 8.360 nan 0.000 0.410 902 S N 0.468 116.063 115.700 -0.175 0.000 2.681 902 S HA 0.288 4.969 4.470 0.352 0.000 0.299 902 S C 0.738 175.285 174.600 -0.088 0.000 1.113 902 S CA -0.816 57.312 58.200 -0.118 0.000 1.013 902 S CB 1.790 64.918 63.200 -0.119 0.000 1.076 902 S HN 0.181 nan 8.310 nan 0.000 0.534 903 D N 0.841 121.203 120.400 -0.064 0.000 2.149 903 D HA -0.101 4.750 4.640 0.352 0.000 0.198 903 D C 2.052 178.326 176.300 -0.044 0.000 0.990 903 D CA 1.072 55.044 54.000 -0.046 0.000 0.839 903 D CB -0.328 40.450 40.800 -0.036 0.000 0.948 903 D HN 0.379 nan 8.370 nan 0.000 0.460 904 V N 2.370 122.253 119.914 -0.052 0.000 2.287 904 V HA -0.243 4.088 4.120 0.352 0.000 0.248 904 V C 1.432 177.498 176.094 -0.046 0.000 1.053 904 V CA 1.833 64.105 62.300 -0.047 0.000 1.027 904 V CB -0.728 31.063 31.823 -0.054 0.000 0.646 904 V HN 0.265 nan 8.190 nan 0.000 0.447 905 N N -0.289 118.370 118.700 -0.068 0.000 2.597 905 N HA 0.001 4.952 4.740 0.352 0.000 0.269 905 N C 0.355 175.836 175.510 -0.048 0.000 1.204 905 N CA -0.198 52.814 53.050 -0.064 0.000 0.947 905 N CB -0.347 38.075 38.487 -0.110 0.000 1.258 905 N HN 0.244 nan 8.380 nan 0.000 0.508 906 K N 0.710 121.092 120.400 -0.031 0.000 3.012 906 K HA -0.247 4.284 4.320 0.352 0.000 0.259 906 K C -0.582 176.006 176.600 -0.019 0.000 0.989 906 K CA 1.066 57.344 56.287 -0.015 0.000 0.728 906 K CB -1.703 30.799 32.500 0.004 0.000 1.260 906 K HN 0.670 nan 8.250 nan 0.000 0.480 907 E N -2.072 118.099 120.200 -0.049 0.000 2.340 907 E HA -0.214 4.347 4.350 0.352 0.000 0.240 907 E C 0.766 177.324 176.600 -0.070 0.000 1.154 907 E CA 1.444 57.807 56.400 -0.061 0.000 0.717 907 E CB -1.703 27.982 29.700 -0.024 0.000 1.250 907 E HN 0.741 nan 8.360 nan 0.000 0.386 908 G N -1.249 107.472 108.800 -0.132 0.000 2.175 908 G HA2 -0.383 3.788 3.960 0.352 0.000 0.244 908 G HA3 -0.383 3.788 3.960 0.352 0.000 0.244 908 G C 0.819 175.765 174.900 0.077 0.000 0.982 908 G CA 0.282 45.279 45.100 -0.172 0.000 0.641 908 G HN 0.424 nan 8.290 nan 0.000 0.527 909 L N 0.869 122.132 121.223 0.068 0.000 2.083 909 L HA 0.183 4.734 4.340 0.352 0.000 0.209 909 L C 2.463 179.400 176.870 0.112 0.000 1.083 909 L CA 2.609 57.510 54.840 0.102 0.000 0.752 909 L CB -0.157 41.940 42.059 0.064 0.000 0.899 909 L HN 0.221 nan 8.230 nan 0.000 0.433 910 E N -1.001 119.245 120.200 0.077 0.000 2.268 910 E HA -0.160 4.401 4.350 0.352 0.000 0.195 910 E C 2.244 178.959 176.600 0.192 0.000 0.995 910 E CA 1.154 57.615 56.400 0.102 0.000 0.836 910 E CB -0.555 29.180 29.700 0.058 0.000 0.763 910 E HN 0.589 nan 8.360 nan 0.000 0.491 911 C N -0.063 119.371 119.300 0.223 0.000 2.576 911 C HA 0.045 4.716 4.460 0.352 0.000 0.281 911 C C 2.707 178.011 174.990 0.523 0.000 1.292 911 C CA -0.023 59.263 59.018 0.446 0.000 1.697 911 C CB -1.097 26.859 27.740 0.360 0.000 2.109 911 C HN 0.347 nan 8.230 nan 0.000 0.497 912 L N 0.909 122.386 121.223 0.423 0.000 2.261 912 L HA -0.180 4.371 4.340 0.352 0.000 0.216 912 L C 2.777 179.752 176.870 0.174 0.000 1.114 912 L CA 1.286 56.301 54.840 0.292 0.000 0.777 912 L CB -0.719 41.467 42.059 0.211 0.000 0.910 912 L HN 0.395 nan 8.230 nan 0.000 0.440 913 R N 0.353 120.956 120.500 0.171 0.000 2.073 913 R HA -0.206 4.345 4.340 0.352 0.000 0.234 913 R C 2.315 178.668 176.300 0.089 0.000 1.134 913 R CA 1.597 57.762 56.100 0.109 0.000 0.952 913 R CB -0.251 30.113 30.300 0.107 0.000 0.850 913 R HN 0.213 nan 8.270 nan 0.000 0.433 914 L N 0.957 122.275 121.223 0.158 0.000 2.093 914 L HA -0.105 4.446 4.340 0.352 0.000 0.208 914 L C 2.018 178.850 176.870 -0.064 0.000 1.085 914 L CA 1.345 56.240 54.840 0.092 0.000 0.755 914 L CB -0.620 41.554 42.059 0.192 0.000 0.904 914 L HN 0.257 nan 8.230 nan 0.000 0.435 915 L N 0.104 121.298 121.223 -0.049 0.000 1.989 915 L HA -0.252 4.300 4.340 0.352 0.000 0.211 915 L C 2.318 179.023 176.870 -0.277 0.000 1.071 915 L CA 2.106 56.734 54.840 -0.353 0.000 0.749 915 L CB -1.226 40.625 42.059 -0.347 0.000 0.890 915 L HN 0.436 nan 8.230 nan 0.000 0.431 916 N N -0.488 118.133 118.700 -0.133 0.000 2.037 916 N HA -0.243 4.708 4.740 0.352 0.000 0.196 916 N C 1.752 177.180 175.510 -0.138 0.000 1.034 916 N CA 1.740 54.724 53.050 -0.110 0.000 0.861 916 N CB -0.133 38.328 38.487 -0.043 0.000 1.039 916 N HN 0.380 nan 8.380 nan 0.000 0.427 917 E N 0.461 120.589 120.200 -0.119 0.000 2.048 917 E HA -0.220 4.342 4.350 0.352 0.000 0.202 917 E C 2.228 178.704 176.600 -0.208 0.000 1.021 917 E CA 1.190 57.517 56.400 -0.123 0.000 0.825 917 E CB -0.727 28.920 29.700 -0.088 0.000 0.756 917 E HN 0.493 nan 8.360 nan 0.000 0.454 918 I N 1.132 121.504 120.570 -0.330 0.000 2.074 918 I HA -0.340 4.042 4.170 0.352 0.000 0.238 918 I C 2.452 178.128 176.117 -0.735 0.000 1.037 918 I CA 1.187 62.135 61.300 -0.586 0.000 1.301 918 I CB -0.428 37.117 38.000 -0.758 0.000 1.016 918 I HN 0.099 nan 8.210 nan 0.000 0.400 919 I N 0.898 121.133 120.570 -0.558 0.000 2.091 919 I HA -0.362 4.019 4.170 0.352 0.000 0.239 919 I C 2.898 178.949 176.117 -0.110 0.000 1.061 919 I CA 2.018 63.125 61.300 -0.322 0.000 1.317 919 I CB -1.795 36.121 38.000 -0.140 0.000 1.031 919 I HN 0.299 nan 8.210 nan 0.000 0.401 920 A N 0.854 123.621 122.820 -0.089 0.000 1.896 920 A HA -0.311 4.220 4.320 0.352 0.000 0.220 920 A C 2.032 179.619 177.584 0.004 0.000 1.206 920 A CA 2.624 54.649 52.037 -0.020 0.000 0.647 920 A CB -1.043 17.936 19.000 -0.035 0.000 0.828 920 A HN 0.422 nan 8.150 nan 0.000 0.455 921 D N -1.191 119.183 120.400 -0.044 0.000 2.158 921 D HA -0.137 4.714 4.640 0.352 0.000 0.197 921 D C 1.588 177.980 176.300 0.153 0.000 0.995 921 D CA 1.186 55.201 54.000 0.025 0.000 0.846 921 D CB -0.327 40.469 40.800 -0.008 0.000 0.941 921 D HN 0.434 nan 8.370 nan 0.000 0.456 922 F N 1.009 120.847 119.950 -0.187 0.000 2.146 922 F HA -0.066 4.671 4.527 0.350 0.000 0.298 922 F C 2.147 177.872 175.800 -0.124 0.000 1.096 922 F CA 0.699 58.501 58.000 -0.329 0.000 1.275 922 F CB -0.839 37.753 39.000 -0.681 0.000 1.008 922 F HN -0.062 nan 8.300 nan 0.000 0.480 923 D N 0.010 120.550 120.400 0.232 0.000 2.178 923 D HA -0.138 4.713 4.640 0.352 0.000 0.202 923 D C 1.711 178.106 176.300 0.159 0.000 0.974 923 D CA 1.026 55.170 54.000 0.239 0.000 0.841 923 D CB -0.441 40.471 40.800 0.187 0.000 0.953 923 D HN 0.187 nan 8.370 nan 0.000 0.478 924 D N 0.165 120.633 120.400 0.115 0.000 2.311 924 D HA -0.106 4.745 4.640 0.352 0.000 0.212 924 D C 2.102 178.472 176.300 0.116 0.000 0.972 924 D CA 0.259 54.315 54.000 0.093 0.000 0.887 924 D CB 0.032 40.871 40.800 0.065 0.000 0.915 924 D HN 0.300 nan 8.370 nan 0.000 0.497 925 L N -0.025 121.278 121.223 0.133 0.000 2.131 925 L HA -0.052 4.499 4.340 0.352 0.000 0.206 925 L C 2.386 179.435 176.870 0.299 0.000 1.087 925 L CA 0.353 55.308 54.840 0.191 0.000 0.767 925 L CB -0.204 41.889 42.059 0.056 0.000 0.917 925 L HN 0.025 nan 8.230 nan 0.000 0.441 926 L N -1.073 120.300 121.223 0.249 0.000 2.261 926 L HA -0.184 4.367 4.340 0.352 0.000 0.216 926 L C 2.560 179.530 176.870 0.167 0.000 1.114 926 L CA 0.705 55.664 54.840 0.198 0.000 0.777 926 L CB -0.623 41.513 42.059 0.128 0.000 0.910 926 L HN 0.188 nan 8.230 nan 0.000 0.440 927 S N -0.861 114.927 115.700 0.147 0.000 2.383 927 S HA -0.064 4.617 4.470 0.352 0.000 0.227 927 S C 0.858 175.527 174.600 0.115 0.000 1.026 927 S CA 0.538 58.802 58.200 0.107 0.000 0.981 927 S CB -0.097 63.153 63.200 0.083 0.000 0.818 927 S HN 0.313 nan 8.310 nan 0.000 0.472 928 K N 1.752 122.252 120.400 0.167 0.000 2.543 928 K HA -0.058 4.473 4.320 0.352 0.000 0.279 928 K C -1.927 174.717 176.600 0.074 0.000 1.001 928 K CA -0.658 55.711 56.287 0.136 0.000 1.088 928 K CB 0.242 32.873 32.500 0.218 0.000 0.863 928 K HN 0.032 nan 8.250 nan 0.000 0.488 929 P HA -0.262 nan 4.420 nan 0.000 0.216 929 P C 0.808 178.068 177.300 -0.066 0.000 1.153 929 P CA 1.598 64.686 63.100 -0.019 0.000 0.858 929 P CB 0.126 31.808 31.700 -0.030 0.000 0.789 930 K N -1.431 118.863 120.400 -0.176 0.000 2.362 930 K HA -0.051 4.480 4.320 0.352 0.000 0.200 930 K C 0.566 176.947 176.600 -0.365 0.000 1.046 930 K CA 1.254 57.347 56.287 -0.324 0.000 0.952 930 K CB -0.648 31.553 32.500 -0.498 0.000 0.753 930 K HN 0.066 nan 8.250 nan 0.000 0.466 931 F N 1.920 121.898 119.950 0.047 0.000 2.750 931 F HA 0.222 4.961 4.527 0.352 0.000 0.297 931 F C 1.270 177.048 175.800 -0.036 0.000 1.138 931 F CA -0.738 57.271 58.000 0.016 0.000 1.346 931 F CB 0.575 39.630 39.000 0.091 0.000 0.965 931 F HN 0.094 nan 8.300 nan 0.000 0.514 932 S N -1.373 114.387 115.700 0.100 0.000 2.515 932 S HA -0.002 4.679 4.470 0.352 0.000 0.231 932 S C 2.129 176.748 174.600 0.032 0.000 0.987 932 S CA 0.805 59.038 58.200 0.055 0.000 0.936 932 S CB -0.400 62.817 63.200 0.030 0.000 0.766 932 S HN 0.378 nan 8.310 nan 0.000 0.528 933 G N 0.835 109.659 108.800 0.040 0.000 2.838 933 G HA2 0.283 4.454 3.960 0.352 0.000 0.210 933 G HA3 0.283 4.454 3.960 0.352 0.000 0.210 933 G C 0.287 175.176 174.900 -0.017 0.000 1.153 933 G CA -0.149 44.968 45.100 0.029 0.000 0.778 933 G HN 0.418 nan 8.290 nan 0.000 0.539 934 V N 0.796 120.670 119.914 -0.068 0.000 2.555 934 V HA 0.346 4.677 4.120 0.352 0.000 0.286 934 V C -0.192 175.790 176.094 -0.187 0.000 1.044 934 V CA -0.116 62.040 62.300 -0.241 0.000 1.026 934 V CB 1.431 32.901 31.823 -0.588 0.000 0.981 934 V HN 0.294 nan 8.190 nan 0.000 0.480 935 E N 4.006 124.096 120.200 -0.183 0.000 2.731 935 E HA 0.249 4.810 4.350 0.352 0.000 0.248 935 E C -0.216 176.304 176.600 -0.133 0.000 1.084 935 E CA -0.490 55.836 56.400 -0.123 0.000 0.776 935 E CB 0.703 30.353 29.700 -0.083 0.000 1.404 935 E HN 0.595 nan 8.360 nan 0.000 0.395 936 K N 4.690 125.010 120.400 -0.133 0.000 2.543 936 K HA -0.065 4.466 4.320 0.352 0.000 0.279 936 K C 0.427 176.925 176.600 -0.170 0.000 1.001 936 K CA 0.209 56.390 56.287 -0.177 0.000 1.088 936 K CB 0.386 32.790 32.500 -0.161 0.000 0.863 936 K HN 0.526 nan 8.250 nan 0.000 0.488 937 I N 3.092 123.525 120.570 -0.229 0.000 2.726 937 I HA -0.008 4.373 4.170 0.352 0.000 0.243 937 I C 0.831 176.835 176.117 -0.189 0.000 1.082 937 I CA 1.045 62.240 61.300 -0.174 0.000 1.447 937 I CB -0.860 36.999 38.000 -0.236 0.000 1.250 937 I HN 0.751 nan 8.210 nan 0.000 0.453 938 K N 1.312 121.550 120.400 -0.270 0.000 2.507 938 K HA 0.372 4.903 4.320 0.352 0.000 0.284 938 K C -1.012 175.407 176.600 -0.301 0.000 1.038 938 K CA -0.493 55.655 56.287 -0.232 0.000 0.903 938 K CB 2.019 34.419 32.500 -0.166 0.000 1.531 938 K HN 0.089 nan 8.250 nan 0.000 0.430 939 T N -1.021 113.404 114.554 -0.214 0.000 2.829 939 T HA 0.655 5.216 4.350 0.352 0.000 0.280 939 T C -0.270 174.377 174.700 -0.087 0.000 0.999 939 T CA -0.785 61.214 62.100 -0.169 0.000 0.983 939 T CB 0.497 69.283 68.868 -0.136 0.000 0.968 939 T HN 0.424 nan 8.240 nan 0.000 0.446 940 I N 3.253 123.799 120.570 -0.039 0.000 2.371 940 I HA 0.604 4.985 4.170 0.352 0.000 0.282 940 I C 1.245 177.364 176.117 0.003 0.000 1.031 940 I CA 0.098 61.396 61.300 -0.003 0.000 1.180 940 I CB 0.684 38.713 38.000 0.048 0.000 1.336 940 I HN 1.181 nan 8.210 nan 0.000 0.467 941 G N 5.008 113.798 108.800 -0.017 0.000 2.565 941 G HA2 -0.307 3.864 3.960 0.352 0.000 0.295 941 G HA3 -0.307 3.864 3.960 0.352 0.000 0.295 941 G C 0.365 175.232 174.900 -0.055 0.000 1.165 941 G CA 0.336 45.424 45.100 -0.020 0.000 0.977 941 G HN 0.923 nan 8.290 nan 0.000 0.546 942 S N -0.028 115.643 115.700 -0.048 0.000 2.460 942 S HA 0.644 5.325 4.470 0.352 0.000 0.211 942 S C -0.229 174.341 174.600 -0.049 0.000 1.312 942 S CA 0.686 58.794 58.200 -0.153 0.000 1.256 942 S CB 0.773 63.837 63.200 -0.226 0.000 1.086 942 S HN 1.139 nan 8.310 nan 0.000 0.507 943 T N 1.867 116.429 114.554 0.014 0.000 3.071 943 T HA 0.337 4.898 4.350 0.352 0.000 0.311 943 T C -1.804 172.970 174.700 0.122 0.000 1.042 943 T CA -0.439 61.722 62.100 0.102 0.000 1.028 943 T CB 1.048 69.996 68.868 0.133 0.000 1.068 943 T HN 0.447 nan 8.240 nan 0.000 0.451 944 Y N 3.557 123.873 120.300 0.027 0.000 2.335 944 Y HA 0.667 5.427 4.550 0.350 0.000 0.339 944 Y C -0.186 175.648 175.900 -0.111 0.000 0.987 944 Y CA -0.884 57.219 58.100 0.004 0.000 1.140 944 Y CB 1.120 39.653 38.460 0.122 0.000 1.173 944 Y HN 0.543 nan 8.280 nan 0.000 0.486 945 M N 5.730 125.108 119.600 -0.369 0.000 2.227 945 M HA 0.769 5.461 4.480 0.352 0.000 0.335 945 M C -1.605 174.440 176.300 -0.425 0.000 1.053 945 M CA -0.461 54.510 55.300 -0.549 0.000 0.973 945 M CB 1.019 33.197 32.600 -0.704 0.000 1.623 945 M HN 0.801 nan 8.290 nan 0.000 0.434 946 A N 3.573 126.206 122.820 -0.311 0.000 2.594 946 A HA 0.965 5.496 4.320 0.352 0.000 0.295 946 A C -1.921 175.545 177.584 -0.198 0.000 1.071 946 A CA -0.509 51.409 52.037 -0.197 0.000 0.685 946 A CB 1.678 20.667 19.000 -0.020 0.000 1.285 946 A HN 0.998 nan 8.150 nan 0.000 0.405 947 A N 0.595 123.302 122.820 -0.189 0.000 2.520 947 A HA 0.872 5.404 4.320 0.352 0.000 0.298 947 A C -0.260 177.242 177.584 -0.137 0.000 1.051 947 A CA 0.149 52.091 52.037 -0.158 0.000 0.690 947 A CB 1.172 20.078 19.000 -0.157 0.000 1.281 947 A HN 2.071 nan 8.150 nan 0.000 0.402 948 T N -1.148 113.337 114.554 -0.116 0.000 2.925 948 T HA 0.658 5.219 4.350 0.352 0.000 0.285 948 T C 0.913 175.635 174.700 0.036 0.000 1.021 948 T CA 0.255 62.325 62.100 -0.050 0.000 1.042 948 T CB 1.461 70.309 68.868 -0.032 0.000 1.037 948 T HN 2.563 nan 8.240 nan 0.000 0.481 949 G N 1.062 109.956 108.800 0.157 0.000 2.132 949 G HA2 -0.205 3.966 3.960 0.352 0.000 0.234 949 G HA3 -0.205 3.966 3.960 0.352 0.000 0.234 949 G C 0.510 175.495 174.900 0.141 0.000 0.989 949 G CA 0.200 45.469 45.100 0.282 0.000 0.676 949 G HN 0.777 nan 8.290 nan 0.000 0.522 950 L N 0.418 121.642 121.223 0.002 0.000 2.418 950 L HA 0.133 4.684 4.340 0.352 0.000 0.218 950 L C 2.361 179.350 176.870 0.199 0.000 1.125 950 L CA 1.245 56.031 54.840 -0.089 0.000 0.835 950 L CB 0.075 42.062 42.059 -0.121 0.000 0.953 950 L HN 0.230 nan 8.230 nan 0.000 0.454 951 S N 0.001 115.789 115.700 0.145 0.000 2.650 951 S HA 0.247 4.928 4.470 0.352 0.000 0.219 951 S C 0.933 175.620 174.600 0.144 0.000 0.960 951 S CA 0.206 58.481 58.200 0.126 0.000 0.925 951 S CB -0.133 63.109 63.200 0.069 0.000 0.775 951 S HN 0.387 nan 8.310 nan 0.000 0.525 952 A N 1.004 123.959 122.820 0.225 0.000 2.621 952 A HA 0.760 5.291 4.320 0.352 0.000 0.267 952 A C 0.127 177.779 177.584 0.113 0.000 1.506 952 A CA -0.482 51.654 52.037 0.164 0.000 0.873 952 A CB 0.015 19.127 19.000 0.186 0.000 1.577 952 A HN 0.229 nan 8.150 nan 0.000 0.536 965 Q N -0.081 119.579 119.800 -0.232 0.000 2.259 965 Q HA 0.104 4.655 4.340 0.352 0.000 0.201 965 Q C -0.051 175.694 176.000 -0.424 0.000 0.938 965 Q CA 1.095 56.651 55.803 -0.412 0.000 0.872 965 Q CB 0.557 28.907 28.738 -0.645 0.000 0.971 965 Q HN 0.286 nan 8.270 nan 0.000 0.494 966 Y N -0.546 119.739 120.300 -0.025 0.000 2.699 966 Y HA 0.211 4.973 4.550 0.354 0.000 0.282 966 Y C 0.832 176.843 175.900 0.185 0.000 1.058 966 Y CA -0.356 57.803 58.100 0.098 0.000 1.194 966 Y CB 0.187 38.712 38.460 0.109 0.000 1.193 966 Y HN 0.165 nan 8.280 nan 0.000 0.562 967 M N 0.827 120.542 119.600 0.191 0.000 2.460 967 M HA -0.151 4.540 4.480 0.352 0.000 0.263 967 M C 1.843 178.295 176.300 0.254 0.000 1.071 967 M CA 1.784 57.184 55.300 0.167 0.000 1.096 967 M CB -0.280 32.360 32.600 0.067 0.000 1.408 967 M HN 0.595 nan 8.290 nan 0.000 0.463 968 H N -0.220 118.907 119.070 0.094 0.000 2.395 968 H HA 0.003 4.772 4.556 0.354 0.000 0.299 968 H C 1.923 177.296 175.328 0.074 0.000 1.070 968 H CA 1.369 57.465 56.048 0.081 0.000 1.356 968 H CB -1.568 28.241 29.762 0.079 0.000 1.401 968 H HN 0.457 nan 8.280 nan 0.000 0.524 969 I N 1.163 121.748 120.570 0.026 0.000 2.163 969 I HA -0.177 4.204 4.170 0.352 0.000 0.243 969 I C 2.864 178.997 176.117 0.026 0.000 1.085 969 I CA 1.479 62.706 61.300 -0.122 0.000 1.347 969 I CB -0.688 37.198 38.000 -0.190 0.000 1.044 969 I HN 0.445 nan 8.210 nan 0.000 0.408 970 G N 0.068 108.944 108.800 0.128 0.000 2.442 970 G HA2 -0.238 3.933 3.960 0.352 0.000 0.219 970 G HA3 -0.238 3.933 3.960 0.352 0.000 0.219 970 G C 1.636 176.661 174.900 0.209 0.000 1.141 970 G CA 1.413 46.635 45.100 0.204 0.000 0.763 970 G HN 0.286 nan 8.290 nan 0.000 0.554 971 T N 0.920 115.588 114.554 0.189 0.000 2.684 971 T HA -0.194 4.367 4.350 0.352 0.000 0.267 971 T C 2.311 177.181 174.700 0.283 0.000 1.036 971 T CA 1.655 63.899 62.100 0.239 0.000 1.148 971 T CB -0.238 68.753 68.868 0.204 0.000 0.863 971 T HN 0.209 nan 8.240 nan 0.000 0.436 972 M N 1.127 120.820 119.600 0.155 0.000 2.073 972 M HA -0.113 4.578 4.480 0.352 0.000 0.258 972 M C 2.179 178.587 176.300 0.180 0.000 1.070 972 M CA 1.475 56.849 55.300 0.123 0.000 1.103 972 M CB -0.879 31.730 32.600 0.015 0.000 1.321 972 M HN 0.079 nan 8.290 nan 0.000 0.405 973 V N 0.322 120.308 119.914 0.120 0.000 2.252 973 V HA -0.304 4.028 4.120 0.352 0.000 0.249 973 V C 2.441 178.691 176.094 0.260 0.000 1.056 973 V CA 2.165 64.534 62.300 0.115 0.000 1.022 973 V CB -0.929 30.836 31.823 -0.097 0.000 0.641 973 V HN 0.482 nan 8.190 nan 0.000 0.445 974 E N -0.836 119.545 120.200 0.301 0.000 2.233 974 E HA -0.265 4.296 4.350 0.352 0.000 0.199 974 E C 1.905 178.814 176.600 0.514 0.000 1.004 974 E CA 1.661 58.294 56.400 0.389 0.000 0.819 974 E CB -0.257 29.674 29.700 0.385 0.000 0.738 974 E HN 0.692 nan 8.360 nan 0.000 0.478 975 F N 0.341 120.399 119.950 0.180 0.000 2.262 975 F HA 0.115 4.853 4.527 0.352 0.000 0.292 975 F C 2.177 177.786 175.800 -0.319 0.000 1.081 975 F CA 1.024 58.787 58.000 -0.394 0.000 1.355 975 F CB -0.362 38.339 39.000 -0.498 0.000 1.069 975 F HN -0.044 nan 8.300 nan 0.000 0.506 976 A N -0.394 122.343 122.820 -0.139 0.000 1.940 976 A HA -0.234 4.297 4.320 0.352 0.000 0.219 976 A C 2.048 179.450 177.584 -0.305 0.000 1.176 976 A CA 1.804 53.682 52.037 -0.265 0.000 0.631 976 A CB -1.627 17.314 19.000 -0.099 0.000 0.814 976 A HN 0.553 nan 8.150 nan 0.000 0.446 977 Y N -0.153 120.036 120.300 -0.185 0.000 2.224 977 Y HA -0.160 4.604 4.550 0.356 0.000 0.289 977 Y C 2.885 178.664 175.900 -0.202 0.000 1.146 977 Y CA 1.180 59.200 58.100 -0.134 0.000 1.182 977 Y CB -0.275 38.176 38.460 -0.015 0.000 0.983 977 Y HN 0.355 nan 8.280 nan 0.000 0.524 978 A N -0.093 122.645 122.820 -0.136 0.000 1.933 978 A HA -0.149 4.382 4.320 0.352 0.000 0.218 978 A C 2.174 179.440 177.584 -0.531 0.000 1.175 978 A CA 1.401 53.276 52.037 -0.270 0.000 0.628 978 A CB -0.979 17.843 19.000 -0.297 0.000 0.814 978 A HN 0.488 nan 8.150 nan 0.000 0.444 979 L N -0.520 120.188 121.223 -0.858 0.000 2.083 979 L HA -0.150 4.402 4.340 0.352 0.000 0.209 979 L C 2.434 178.896 176.870 -0.681 0.000 1.083 979 L CA 1.006 55.115 54.840 -1.217 0.000 0.752 979 L CB -0.615 40.553 42.059 -1.486 0.000 0.899 979 L HN 0.244 nan 8.230 nan 0.000 0.433 980 V N 0.226 119.881 119.914 -0.431 0.000 2.515 980 V HA -0.164 4.167 4.120 0.352 0.000 0.250 980 V C 2.614 178.625 176.094 -0.138 0.000 1.058 980 V CA 1.816 63.975 62.300 -0.235 0.000 1.064 980 V CB -1.116 30.560 31.823 -0.246 0.000 0.675 980 V HN 0.558 nan 8.190 nan 0.000 0.461 981 G N -0.238 108.477 108.800 -0.142 0.000 2.402 981 G HA2 -0.186 3.985 3.960 0.352 0.000 0.216 981 G HA3 -0.186 3.985 3.960 0.352 0.000 0.216 981 G C 1.700 176.574 174.900 -0.043 0.000 1.162 981 G CA 0.506 45.566 45.100 -0.066 0.000 0.777 981 G HN 0.367 nan 8.290 nan 0.000 0.539 982 K N -0.234 120.123 120.400 -0.072 0.000 2.031 982 K HA 0.093 4.624 4.320 0.352 0.000 0.205 982 K C 2.383 179.057 176.600 0.123 0.000 1.049 982 K CA 0.344 56.655 56.287 0.040 0.000 0.939 982 K CB -0.735 31.820 32.500 0.091 0.000 0.717 982 K HN 0.257 nan 8.250 nan 0.000 0.438 983 L N 2.408 123.736 121.223 0.174 0.000 2.127 983 L HA -0.184 4.367 4.340 0.352 0.000 0.211 983 L C 1.438 178.356 176.870 0.080 0.000 1.089 983 L CA 1.856 56.788 54.840 0.153 0.000 0.757 983 L CB -0.685 41.478 42.059 0.174 0.000 0.899 983 L HN 0.102 nan 8.230 nan 0.000 0.434 984 D N -0.809 119.614 120.400 0.037 0.000 2.178 984 D HA -0.084 4.767 4.640 0.352 0.000 0.202 984 D C 2.164 178.471 176.300 0.011 0.000 0.974 984 D CA 1.308 55.317 54.000 0.016 0.000 0.841 984 D CB 0.043 40.838 40.800 -0.008 0.000 0.953 984 D HN 0.435 nan 8.370 nan 0.000 0.478 985 A N 0.416 123.253 122.820 0.029 0.000 1.970 985 A HA -0.068 4.463 4.320 0.352 0.000 0.216 985 A C 2.033 179.677 177.584 0.099 0.000 1.170 985 A CA 0.444 52.508 52.037 0.046 0.000 0.645 985 A CB -0.272 18.772 19.000 0.074 0.000 0.816 985 A HN 0.082 nan 8.150 nan 0.000 0.447 986 I N 1.206 121.827 120.570 0.085 0.000 2.127 986 I HA -0.250 4.131 4.170 0.352 0.000 0.241 986 I C 2.028 178.195 176.117 0.083 0.000 1.075 986 I CA 1.338 62.689 61.300 0.085 0.000 1.334 986 I CB -1.861 36.149 38.000 0.016 0.000 1.040 986 I HN 0.304 nan 8.210 nan 0.000 0.405 987 N N 1.331 120.077 118.700 0.077 0.000 2.036 987 N HA -0.281 4.670 4.740 0.352 0.000 0.199 987 N C 1.844 177.292 175.510 -0.104 0.000 1.036 987 N CA 1.728 54.795 53.050 0.028 0.000 0.870 987 N CB -0.615 37.882 38.487 0.015 0.000 1.055 987 N HN 0.282 nan 8.380 nan 0.000 0.436 988 K N 0.199 120.498 120.400 -0.170 0.000 2.077 988 K HA -0.190 4.342 4.320 0.352 0.000 0.213 988 K C 1.643 177.894 176.600 -0.581 0.000 1.051 988 K CA 1.771 57.836 56.287 -0.370 0.000 0.929 988 K CB -0.288 31.956 32.500 -0.425 0.000 0.715 988 K HN 0.499 nan 8.250 nan 0.000 0.451 989 H N -1.993 116.923 119.070 -0.256 0.000 2.563 989 H HA 0.143 4.910 4.556 0.352 0.000 0.264 989 H C 1.167 176.371 175.328 -0.208 0.000 0.957 989 H CA 0.853 56.739 56.048 -0.270 0.000 1.173 989 H CB 0.515 30.215 29.762 -0.104 0.000 1.420 989 H HN 0.280 nan 8.280 nan 0.000 0.551 990 S N -0.316 115.375 115.700 -0.015 0.000 2.568 990 S HA 0.041 4.722 4.470 0.352 0.000 0.232 990 S C 0.092 174.842 174.600 0.250 0.000 0.975 990 S CA -0.648 57.652 58.200 0.166 0.000 0.949 990 S CB -0.789 62.520 63.200 0.182 0.000 0.829 990 S HN 0.305 nan 8.310 nan 0.000 0.479 991 F N 1.343 121.324 119.950 0.052 0.000 3.019 991 F HA -0.208 4.529 4.527 0.351 0.000 0.259 991 F C 0.697 176.486 175.800 -0.017 0.000 0.976 991 F CA 0.573 58.582 58.000 0.016 0.000 0.876 991 F CB -2.096 36.921 39.000 0.028 0.000 0.784 991 F HN 0.428 nan 8.300 nan 0.000 0.786 992 N N 0.021 118.740 118.700 0.032 0.000 2.890 992 N HA 0.422 5.373 4.740 0.352 0.000 0.317 992 N C -0.855 174.542 175.510 -0.188 0.000 1.355 992 N CA -0.420 52.546 53.050 -0.139 0.000 0.803 992 N CB 1.818 40.127 38.487 -0.296 0.000 1.465 992 N HN 0.072 nan 8.380 nan 0.000 0.591 993 D N 0.038 120.218 120.400 -0.366 0.000 2.945 993 D HA 0.266 5.117 4.640 0.352 0.000 0.340 993 D C -1.305 174.856 176.300 -0.231 0.000 1.240 993 D CA -0.254 53.617 54.000 -0.215 0.000 0.749 993 D CB -0.504 40.212 40.800 -0.140 0.000 1.217 993 D HN 0.203 nan 8.370 nan 0.000 0.514 994 F N 1.715 121.651 119.950 -0.024 0.000 2.471 994 F HA 0.304 5.040 4.527 0.347 0.000 0.365 994 F C 1.138 176.926 175.800 -0.020 0.000 1.095 994 F CA -0.253 57.737 58.000 -0.017 0.000 1.174 994 F CB 0.662 39.642 39.000 -0.034 0.000 1.105 994 F HN -0.254 nan 8.300 nan 0.000 0.535 995 K N 3.722 124.212 120.400 0.151 0.000 2.118 995 K HA 0.456 4.987 4.320 0.352 0.000 0.267 995 K C -0.766 175.877 176.600 0.072 0.000 0.991 995 K CA -0.929 55.399 56.287 0.069 0.000 0.916 995 K CB 2.170 34.679 32.500 0.016 0.000 1.041 995 K HN 0.478 nan 8.250 nan 0.000 0.455 996 L N 1.669 122.898 121.223 0.010 0.000 2.325 996 L HA 0.377 4.929 4.340 0.352 0.000 0.279 996 L C -0.157 176.686 176.870 -0.045 0.000 1.054 996 L CA -0.104 54.729 54.840 -0.011 0.000 0.804 996 L CB 0.969 42.989 42.059 -0.066 0.000 1.200 996 L HN 0.531 nan 8.230 nan 0.000 0.436 997 R N 4.172 124.662 120.500 -0.017 0.000 2.388 997 R HA 0.662 5.214 4.340 0.352 0.000 0.314 997 R C -1.839 174.459 176.300 -0.003 0.000 0.959 997 R CA -0.532 55.553 56.100 -0.025 0.000 0.851 997 R CB 1.289 31.590 30.300 0.002 0.000 1.168 997 R HN 0.564 nan 8.270 nan 0.000 0.472 998 V N 2.469 122.367 119.914 -0.026 0.000 2.732 998 V HA 0.780 5.112 4.120 0.352 0.000 0.310 998 V C 0.312 176.438 176.094 0.054 0.000 1.053 998 V CA -0.670 61.637 62.300 0.010 0.000 0.957 998 V CB 2.027 33.822 31.823 -0.045 0.000 1.018 998 V HN 0.910 nan 8.190 nan 0.000 0.452 999 G N 2.751 111.610 108.800 0.099 0.000 2.732 999 G HA2 0.726 4.897 3.960 0.352 0.000 0.295 999 G HA3 0.726 4.897 3.960 0.352 0.000 0.295 999 G C -1.450 173.530 174.900 0.132 0.000 1.456 999 G CA -0.357 44.808 45.100 0.108 0.000 1.050 999 G HN 0.546 nan 8.290 nan 0.000 0.525 1000 I N 2.521 123.152 120.570 0.101 0.000 2.439 1000 I HA 0.317 4.698 4.170 0.352 0.000 0.285 1000 I C -0.053 176.117 176.117 0.089 0.000 1.021 1000 I CA -0.671 60.682 61.300 0.089 0.000 1.091 1000 I CB 1.890 39.920 38.000 0.050 0.000 1.242 1000 I HN 0.513 nan 8.210 nan 0.000 0.439 1001 N N 5.054 123.811 118.700 0.096 0.000 2.813 1001 N HA 0.554 5.505 4.740 0.352 0.000 0.320 1001 N C -1.344 174.247 175.510 0.136 0.000 1.315 1001 N CA -0.451 52.655 53.050 0.093 0.000 0.871 1001 N CB 1.466 39.983 38.487 0.049 0.000 1.241 1001 N HN 0.667 nan 8.380 nan 0.000 0.602 1002 H N -1.943 117.101 119.070 -0.044 0.000 3.037 1002 H HA 0.549 5.315 4.556 0.349 0.000 0.336 1002 H C -0.828 174.475 175.328 -0.042 0.000 1.323 1002 H CA -0.172 55.835 56.048 -0.068 0.000 1.159 1002 H CB 1.143 30.827 29.762 -0.131 0.000 1.882 1002 H HN 0.879 nan 8.280 nan 0.000 0.535 1003 G N 0.623 109.367 108.800 -0.093 0.000 2.340 1003 G HA2 0.168 4.339 3.960 0.352 0.000 0.282 1003 G HA3 0.168 4.339 3.960 0.352 0.000 0.282 1003 G C -3.431 171.487 174.900 0.030 0.000 1.312 1003 G CA -0.863 44.174 45.100 -0.105 0.000 0.942 1003 G HN 0.546 nan 8.290 nan 0.000 0.495 1004 P HA 0.454 nan 4.420 nan 0.000 0.271 1004 P C 0.217 177.575 177.300 0.096 0.000 1.216 1004 P CA 0.023 63.182 63.100 0.098 0.000 0.771 1004 P CB 1.334 33.081 31.700 0.078 0.000 0.864 1005 V N 0.989 120.989 119.914 0.143 0.000 3.156 1005 V HA 0.666 4.998 4.120 0.352 0.000 0.311 1005 V C -0.870 175.353 176.094 0.214 0.000 1.208 1005 V CA -1.083 61.297 62.300 0.134 0.000 1.063 1005 V CB 2.034 33.884 31.823 0.045 0.000 1.098 1005 V HN 0.208 nan 8.190 nan 0.000 0.452 1006 I N 1.524 122.238 120.570 0.240 0.000 2.468 1006 I HA 0.762 5.143 4.170 0.352 0.000 0.284 1006 I C 0.263 176.595 176.117 0.358 0.000 1.038 1006 I CA -0.406 61.073 61.300 0.298 0.000 1.083 1006 I CB 1.511 39.660 38.000 0.248 0.000 1.223 1006 I HN 1.036 nan 8.210 nan 0.000 0.443 1007 A N 4.382 127.389 122.820 0.313 0.000 2.269 1007 A HA 1.009 5.540 4.320 0.352 0.000 0.319 1007 A C 0.315 178.056 177.584 0.260 0.000 1.110 1007 A CA 0.179 52.312 52.037 0.161 0.000 0.847 1007 A CB 1.098 20.168 19.000 0.117 0.000 1.161 1007 A HN 0.961 nan 8.150 nan 0.000 0.497 1008 G N -1.761 107.068 108.800 0.048 0.000 2.350 1008 G HA2 0.447 4.618 3.960 0.352 0.000 0.282 1008 G HA3 0.447 4.618 3.960 0.352 0.000 0.282 1008 G C -1.429 173.608 174.900 0.228 0.000 1.314 1008 G CA -0.109 45.144 45.100 0.256 0.000 0.915 1008 G HN 1.327 nan 8.290 nan 0.000 0.499 1009 V N 0.572 120.631 119.914 0.242 0.000 2.483 1009 V HA 0.782 5.113 4.120 0.352 0.000 0.295 1009 V C 0.175 176.339 176.094 0.117 0.000 1.035 1009 V CA -0.552 61.870 62.300 0.204 0.000 0.896 1009 V CB 1.450 33.375 31.823 0.170 0.000 0.986 1009 V HN 0.807 nan 8.190 nan 0.000 0.447 1010 I N 2.344 123.011 120.570 0.161 0.000 2.828 1010 I HA 0.856 5.237 4.170 0.352 0.000 0.302 1010 I C 0.138 176.294 176.117 0.065 0.000 1.101 1010 I CA 0.082 61.429 61.300 0.079 0.000 1.031 1010 I CB 2.053 40.165 38.000 0.187 0.000 1.231 1010 I HN 0.934 nan 8.210 nan 0.000 0.427 1011 G N 4.139 112.948 108.800 0.016 0.000 3.172 1011 G HA2 0.031 4.202 3.960 0.352 0.000 0.686 1011 G HA3 0.031 4.202 3.960 0.352 0.000 0.686 1011 G C 0.240 175.147 174.900 0.011 0.000 1.009 1011 G CA -0.146 44.965 45.100 0.018 0.000 0.787 1011 G HN 1.219 nan 8.290 nan 0.000 0.559 1012 A N 2.074 124.894 122.820 0.001 0.000 1.898 1012 A HA 0.042 4.573 4.320 0.352 0.000 0.216 1012 A C 2.301 179.891 177.584 0.010 0.000 1.181 1012 A CA 2.361 54.399 52.037 0.001 0.000 0.620 1012 A CB -0.295 18.703 19.000 -0.004 0.000 0.819 1012 A HN 0.807 nan 8.150 nan 0.000 0.442 1013 Q N 0.950 120.757 119.800 0.012 0.000 1.098 1013 Q HA -0.054 4.497 4.340 0.352 0.000 0.752 1013 Q C 0.414 176.425 176.000 0.019 0.000 0.899 1013 Q CA 1.276 57.087 55.803 0.014 0.000 0.894 1013 Q CB -0.859 27.887 28.738 0.014 0.000 0.959 1013 Q HN 0.769 nan 8.270 nan 0.000 0.280 1014 K N 2.502 122.915 120.400 0.022 0.000 2.315 1014 K HA 0.337 4.868 4.320 0.352 0.000 0.291 1014 K C -2.400 174.222 176.600 0.037 0.000 1.074 1014 K CA -1.452 54.850 56.287 0.026 0.000 0.936 1014 K CB 0.014 32.527 32.500 0.023 0.000 1.049 1014 K HN 0.014 nan 8.250 nan 0.000 0.471 1015 P HA 0.110 nan 4.420 nan 0.000 0.280 1015 P C -1.093 176.256 177.300 0.082 0.000 1.300 1015 P CA -0.262 62.875 63.100 0.060 0.000 0.785 1015 P CB 0.842 32.576 31.700 0.057 0.000 0.874 1016 Q N 1.802 121.660 119.800 0.095 0.000 2.306 1016 Q HA 0.395 4.946 4.340 0.352 0.000 0.265 1016 Q C -1.099 175.001 176.000 0.166 0.000 1.022 1016 Q CA -0.860 55.009 55.803 0.110 0.000 0.853 1016 Q CB 1.879 30.657 28.738 0.068 0.000 1.327 1016 Q HN 0.413 nan 8.270 nan 0.000 0.449 1017 Y N 1.641 121.958 120.300 0.030 0.000 2.336 1017 Y HA 0.332 5.093 4.550 0.352 0.000 0.335 1017 Y C -0.774 175.092 175.900 -0.056 0.000 1.046 1017 Y CA 0.324 58.444 58.100 0.034 0.000 1.198 1017 Y CB 0.859 39.328 38.460 0.015 0.000 1.182 1017 Y HN 0.644 nan 8.280 nan 0.000 0.502 1018 D N 4.801 124.849 120.400 -0.585 0.000 2.626 1018 D HA 0.483 5.334 4.640 0.352 0.000 0.278 1018 D C -1.471 174.156 176.300 -1.122 0.000 1.211 1018 D CA -0.514 52.992 54.000 -0.824 0.000 0.903 1018 D CB 1.655 41.931 40.800 -0.873 0.000 1.408 1018 D HN 0.557 nan 8.370 nan 0.000 0.454 1019 I N -2.423 117.487 120.570 -1.100 0.000 2.647 1019 I HA 0.656 5.037 4.170 0.352 0.000 0.295 1019 I C -0.901 174.808 176.117 -0.680 0.000 1.078 1019 I CA -0.748 60.155 61.300 -0.663 0.000 1.048 1019 I CB 2.156 39.947 38.000 -0.349 0.000 1.239 1019 I HN 0.234 nan 8.210 nan 0.000 0.421 1020 W N 3.119 124.391 121.300 -0.046 0.000 2.894 1020 W HA 0.740 5.612 4.660 0.354 0.000 0.345 1020 W C 0.280 176.803 176.519 0.007 0.000 1.152 1020 W CA -0.388 56.950 57.345 -0.011 0.000 1.089 1020 W CB 1.999 31.456 29.460 -0.005 0.000 1.454 1020 W HN 1.064 nan 8.180 nan 0.000 0.589 1021 G N 0.551 109.510 108.800 0.265 0.000 2.497 1021 G HA2 -0.252 3.920 3.960 0.352 0.000 0.686 1021 G HA3 -0.252 3.920 3.960 0.352 0.000 0.686 1021 G C 0.101 175.055 174.900 0.090 0.000 1.288 1021 G CA -0.175 45.016 45.100 0.150 0.000 0.899 1021 G HN 0.617 nan 8.290 nan 0.000 0.608 1022 N N -0.829 117.906 118.700 0.059 0.000 2.309 1022 N HA -0.127 4.824 4.740 0.352 0.000 0.182 1022 N C 2.243 177.761 175.510 0.014 0.000 1.018 1022 N CA 1.933 55.001 53.050 0.030 0.000 0.876 1022 N CB -0.037 38.460 38.487 0.017 0.000 0.972 1022 N HN 0.605 nan 8.380 nan 0.000 0.434 1023 T N 0.564 115.127 114.554 0.015 0.000 2.665 1023 T HA -0.115 4.446 4.350 0.352 0.000 0.268 1023 T C 2.023 176.738 174.700 0.024 0.000 1.035 1023 T CA 1.330 63.431 62.100 0.000 0.000 1.151 1023 T CB -0.258 68.609 68.868 -0.002 0.000 0.862 1023 T HN 0.058 nan 8.240 nan 0.000 0.438 1024 V N 2.388 122.328 119.914 0.043 0.000 2.358 1024 V HA -0.156 4.175 4.120 0.352 0.000 0.246 1024 V C 2.371 178.486 176.094 0.034 0.000 1.047 1024 V CA 1.416 63.767 62.300 0.086 0.000 1.035 1024 V CB -0.694 31.163 31.823 0.057 0.000 0.658 1024 V HN 0.428 nan 8.190 nan 0.000 0.452 1025 N N 0.685 119.382 118.700 -0.005 0.000 2.043 1025 N HA -0.141 4.810 4.740 0.352 0.000 0.193 1025 N C 1.837 177.289 175.510 -0.095 0.000 1.037 1025 N CA 1.555 54.572 53.050 -0.057 0.000 0.851 1025 N CB -0.860 37.612 38.487 -0.023 0.000 1.027 1025 N HN 0.359 nan 8.380 nan 0.000 0.422 1026 V N 1.810 121.693 119.914 -0.052 0.000 2.287 1026 V HA -0.234 4.097 4.120 0.352 0.000 0.248 1026 V C 2.489 178.547 176.094 -0.059 0.000 1.053 1026 V CA 1.842 64.112 62.300 -0.050 0.000 1.027 1026 V CB -1.191 30.616 31.823 -0.026 0.000 0.646 1026 V HN 0.334 nan 8.190 nan 0.000 0.447 1027 A N -0.634 122.177 122.820 -0.015 0.000 1.915 1027 A HA -0.337 4.194 4.320 0.352 0.000 0.220 1027 A C 2.554 180.054 177.584 -0.141 0.000 1.198 1027 A CA 2.750 54.820 52.037 0.054 0.000 0.647 1027 A CB -0.966 18.183 19.000 0.249 0.000 0.825 1027 A HN 0.494 nan 8.150 nan 0.000 0.456 1028 S N -1.235 114.154 115.700 -0.518 0.000 2.355 1028 S HA -0.131 4.551 4.470 0.352 0.000 0.222 1028 S C 2.142 176.481 174.600 -0.435 0.000 1.031 1028 S CA 1.054 58.651 58.200 -1.005 0.000 0.993 1028 S CB -0.307 62.303 63.200 -0.983 0.000 0.859 1028 S HN 0.557 nan 8.310 nan 0.000 0.453 1029 R N 0.586 120.938 120.500 -0.247 0.000 2.189 1029 R HA 0.093 4.644 4.340 0.352 0.000 0.223 1029 R C 2.001 178.257 176.300 -0.074 0.000 1.092 1029 R CA 0.615 56.635 56.100 -0.133 0.000 0.989 1029 R CB -0.572 29.674 30.300 -0.090 0.000 0.876 1029 R HN 0.470 nan 8.270 nan 0.000 0.457 1030 M N 0.411 119.976 119.600 -0.057 0.000 2.229 1030 M HA -0.120 4.571 4.480 0.352 0.000 0.264 1030 M C 1.596 177.912 176.300 0.026 0.000 1.063 1030 M CA 1.323 56.629 55.300 0.010 0.000 1.114 1030 M CB -0.835 31.790 32.600 0.041 0.000 1.387 1030 M HN 0.012 nan 8.290 nan 0.000 0.420 1031 D N 0.515 120.905 120.400 -0.016 0.000 2.106 1031 D HA -0.102 4.750 4.640 0.352 0.000 0.203 1031 D C 2.002 178.301 176.300 -0.001 0.000 0.977 1031 D CA 2.168 56.175 54.000 0.011 0.000 0.844 1031 D CB 0.016 40.832 40.800 0.026 0.000 1.002 1031 D HN 0.322 nan 8.370 nan 0.000 0.461 1032 S N -0.827 114.847 115.700 -0.044 0.000 2.368 1032 S HA -0.193 4.488 4.470 0.352 0.000 0.225 1032 S C 2.056 176.657 174.600 0.001 0.000 1.030 1032 S CA 1.893 60.078 58.200 -0.025 0.000 0.999 1032 S CB -1.549 61.621 63.200 -0.051 0.000 0.844 1032 S HN 0.428 nan 8.310 nan 0.000 0.459 1033 T N -0.428 114.129 114.554 0.004 0.000 3.252 1033 T HA 0.420 4.981 4.350 0.352 0.000 0.250 1033 T C 0.936 175.678 174.700 0.071 0.000 1.123 1033 T CA 0.070 62.187 62.100 0.028 0.000 1.006 1033 T CB -0.674 68.204 68.868 0.018 0.000 0.992 1033 T HN 0.488 nan 8.240 nan 0.000 0.547 1034 G N 0.723 109.563 108.800 0.067 0.000 2.631 1034 G HA2 0.484 4.656 3.960 0.352 0.000 0.271 1034 G HA3 0.484 4.656 3.960 0.352 0.000 0.271 1034 G C -0.889 174.044 174.900 0.055 0.000 1.302 1034 G CA -0.457 44.700 45.100 0.095 0.000 1.002 1034 G HN 0.411 nan 8.290 nan 0.000 0.519 1035 V N 0.059 119.943 119.914 -0.051 0.000 2.656 1035 V HA 0.309 4.640 4.120 0.352 0.000 0.307 1035 V C 0.328 176.318 176.094 -0.174 0.000 1.051 1035 V CA -0.697 61.514 62.300 -0.147 0.000 0.893 1035 V CB 1.741 33.362 31.823 -0.336 0.000 0.999 1035 V HN 0.614 nan 8.190 nan 0.000 0.426 1036 L N 3.148 124.305 121.223 -0.111 0.000 2.543 1036 L HA 0.090 4.641 4.340 0.352 0.000 0.285 1036 L C 1.177 177.962 176.870 -0.141 0.000 1.236 1036 L CA 0.772 55.557 54.840 -0.092 0.000 0.871 1036 L CB -0.289 41.741 42.059 -0.049 0.000 1.121 1036 L HN 0.921 nan 8.230 nan 0.000 0.501 1037 D N 0.065 120.387 120.400 -0.131 0.000 3.046 1037 D HA -0.169 4.682 4.640 0.352 0.000 0.210 1037 D C -0.392 175.779 176.300 -0.215 0.000 1.124 1037 D CA 1.392 55.298 54.000 -0.157 0.000 0.986 1037 D CB -0.096 40.633 40.800 -0.119 0.000 1.118 1037 D HN 0.346 nan 8.370 nan 0.000 0.416 1038 K N 0.073 120.321 120.400 -0.252 0.000 2.375 1038 K HA 0.562 5.093 4.320 0.352 0.000 0.249 1038 K C -0.056 176.418 176.600 -0.211 0.000 0.942 1038 K CA -0.773 55.330 56.287 -0.306 0.000 0.806 1038 K CB 1.695 33.830 32.500 -0.607 0.000 1.227 1038 K HN 0.094 nan 8.250 nan 0.000 0.430 1039 I N 1.922 122.420 120.570 -0.120 0.000 2.331 1039 I HA 0.191 4.572 4.170 0.352 0.000 0.292 1039 I C 0.305 176.516 176.117 0.157 0.000 0.998 1039 I CA -0.532 60.761 61.300 -0.011 0.000 1.267 1039 I CB 1.341 39.328 38.000 -0.022 0.000 1.386 1039 I HN 0.307 nan 8.210 nan 0.000 0.476 1040 Q N 6.562 126.482 119.800 0.199 0.000 2.314 1040 Q HA 0.571 5.122 4.340 0.352 0.000 0.259 1040 Q C -1.020 175.081 176.000 0.169 0.000 0.951 1040 Q CA -0.685 55.302 55.803 0.307 0.000 0.909 1040 Q CB 1.856 30.796 28.738 0.336 0.000 1.236 1040 Q HN 0.642 nan 8.270 nan 0.000 0.444 1041 V N 0.485 120.495 119.914 0.160 0.000 3.019 1041 V HA 0.722 5.053 4.120 0.352 0.000 0.317 1041 V C 0.219 176.387 176.094 0.124 0.000 1.094 1041 V CA -0.555 61.815 62.300 0.116 0.000 1.000 1041 V CB 1.316 33.190 31.823 0.086 0.000 1.060 1041 V HN 0.895 nan 8.190 nan 0.000 0.443 1042 T N -1.603 113.010 114.554 0.098 0.000 2.814 1042 T HA 0.355 4.916 4.350 0.352 0.000 0.284 1042 T C 0.919 175.676 174.700 0.095 0.000 0.998 1042 T CA 0.707 62.865 62.100 0.097 0.000 0.935 1042 T CB 1.088 69.985 68.868 0.048 0.000 1.167 1042 T HN 0.924 nan 8.240 nan 0.000 0.545 1043 E N 0.425 120.676 120.200 0.085 0.000 2.017 1043 E HA -0.187 4.374 4.350 0.352 0.000 0.193 1043 E C 1.995 178.555 176.600 -0.067 0.000 0.997 1043 E CA 1.593 57.991 56.400 -0.003 0.000 0.804 1043 E CB -0.127 29.610 29.700 0.062 0.000 0.757 1043 E HN 0.805 nan 8.360 nan 0.000 0.448 1044 E N 0.015 120.215 120.200 0.000 0.000 2.058 1044 E HA -0.169 4.392 4.350 0.352 0.000 0.194 1044 E C 2.082 178.731 176.600 0.083 0.000 0.997 1044 E CA 1.827 58.249 56.400 0.036 0.000 0.801 1044 E CB -0.818 28.915 29.700 0.055 0.000 0.746 1044 E HN 0.169 nan 8.360 nan 0.000 0.450 1045 T N 0.435 115.087 114.554 0.164 0.000 2.737 1045 T HA -0.261 4.300 4.350 0.352 0.000 0.269 1045 T C 1.990 176.680 174.700 -0.017 0.000 1.040 1045 T CA 1.636 63.804 62.100 0.114 0.000 1.142 1045 T CB -0.469 68.507 68.868 0.179 0.000 0.861 1045 T HN 0.282 nan 8.240 nan 0.000 0.456 1046 S N 0.957 116.621 115.700 -0.060 0.000 2.345 1046 S HA -0.022 4.659 4.470 0.352 0.000 0.220 1046 S C 2.089 176.613 174.600 -0.126 0.000 1.031 1046 S CA 0.860 58.971 58.200 -0.148 0.000 0.996 1046 S CB -0.583 62.357 63.200 -0.433 0.000 0.882 1046 S HN 0.488 nan 8.310 nan 0.000 0.445 1047 L N 0.849 121.992 121.223 -0.132 0.000 2.051 1047 L HA -0.174 4.377 4.340 0.352 0.000 0.214 1047 L C 2.516 179.375 176.870 -0.018 0.000 1.076 1047 L CA 1.665 56.460 54.840 -0.075 0.000 0.758 1047 L CB -0.722 41.308 42.059 -0.047 0.000 0.890 1047 L HN 0.399 nan 8.230 nan 0.000 0.433 1048 I N -0.459 120.100 120.570 -0.018 0.000 2.252 1048 I HA -0.281 4.100 4.170 0.352 0.000 0.245 1048 I C 2.397 178.548 176.117 0.056 0.000 1.102 1048 I CA 1.166 62.472 61.300 0.010 0.000 1.385 1048 I CB -0.191 37.752 38.000 -0.095 0.000 1.064 1048 I HN 0.192 nan 8.210 nan 0.000 0.414 1049 L N 0.007 121.263 121.223 0.056 0.000 2.191 1049 L HA -0.226 4.325 4.340 0.352 0.000 0.212 1049 L C 2.579 179.576 176.870 0.211 0.000 1.103 1049 L CA 1.221 56.172 54.840 0.184 0.000 0.769 1049 L CB -0.668 41.449 42.059 0.095 0.000 0.908 1049 L HN 0.346 nan 8.230 nan 0.000 0.438 1050 Q N -0.241 119.617 119.800 0.097 0.000 2.084 1050 Q HA -0.192 4.359 4.340 0.352 0.000 0.202 1050 Q C 2.238 178.269 176.000 0.051 0.000 0.978 1050 Q CA 2.083 57.926 55.803 0.066 0.000 0.844 1050 Q CB -0.321 28.426 28.738 0.016 0.000 0.898 1050 Q HN 0.633 nan 8.270 nan 0.000 0.426 1051 T N -1.579 113.006 114.554 0.053 0.000 3.077 1051 T HA -0.026 4.535 4.350 0.352 0.000 0.269 1051 T C 1.315 176.037 174.700 0.036 0.000 1.146 1051 T CA 0.650 62.777 62.100 0.045 0.000 1.091 1051 T CB -0.089 68.816 68.868 0.063 0.000 0.892 1051 T HN 0.176 nan 8.240 nan 0.000 0.533 1052 L N -0.384 120.865 121.223 0.044 0.000 3.069 1052 L HA 0.537 5.089 4.340 0.352 0.000 0.271 1052 L C 1.624 178.405 176.870 -0.147 0.000 1.201 1052 L CA -0.048 54.789 54.840 -0.005 0.000 1.015 1052 L CB 0.099 42.201 42.059 0.073 0.000 1.371 1052 L HN 0.434 nan 8.230 nan 0.000 0.574 1053 G N -0.542 108.184 108.800 -0.123 0.000 2.144 1053 G HA2 -0.286 3.885 3.960 0.352 0.000 0.218 1053 G HA3 -0.286 3.885 3.960 0.352 0.000 0.218 1053 G C -0.186 174.561 174.900 -0.256 0.000 0.988 1053 G CA -0.443 44.538 45.100 -0.198 0.000 0.659 1053 G HN 0.293 nan 8.290 nan 0.000 0.522 1054 Y N 1.394 121.695 120.300 0.002 0.000 2.323 1054 Y HA 0.548 5.312 4.550 0.356 0.000 0.331 1054 Y C 1.147 177.063 175.900 0.026 0.000 1.092 1054 Y CA 0.114 58.223 58.100 0.014 0.000 1.150 1054 Y CB 1.653 40.129 38.460 0.025 0.000 1.200 1054 Y HN 0.228 nan 8.280 nan 0.000 0.472 1055 T N 0.437 115.120 114.554 0.216 0.000 2.837 1055 T HA 0.601 5.162 4.350 0.352 0.000 0.285 1055 T C -0.721 174.084 174.700 0.174 0.000 0.984 1055 T CA -0.611 61.580 62.100 0.151 0.000 1.049 1055 T CB 0.309 69.246 68.868 0.114 0.000 0.947 1055 T HN 0.655 nan 8.240 nan 0.000 0.472 1056 C N 3.520 122.914 119.300 0.157 0.000 2.396 1056 C HA 0.636 5.307 4.460 0.352 0.000 0.321 1056 C C 0.682 175.834 174.990 0.270 0.000 1.233 1056 C CA -0.704 58.439 59.018 0.209 0.000 1.440 1056 C CB 0.968 28.803 27.740 0.158 0.000 2.110 1056 C HN 1.033 nan 8.230 nan 0.000 0.473 1057 T N 1.750 116.457 114.554 0.254 0.000 2.889 1057 T HA 0.221 4.782 4.350 0.352 0.000 0.291 1057 T C 0.126 174.852 174.700 0.043 0.000 0.995 1057 T CA -0.008 62.197 62.100 0.175 0.000 1.092 1057 T CB 0.638 69.596 68.868 0.150 0.000 0.954 1057 T HN 0.865 nan 8.240 nan 0.000 0.506 1058 C N 5.195 124.381 119.300 -0.191 0.000 2.576 1058 C HA 0.289 4.960 4.460 0.352 0.000 0.401 1058 C C 2.124 176.778 174.990 -0.560 0.000 1.314 1058 C CA -0.546 58.017 59.018 -0.760 0.000 1.855 1058 C CB -0.420 26.867 27.740 -0.755 0.000 2.537 1058 C HN 0.975 nan 8.230 nan 0.000 0.578 1059 R N 3.296 123.339 120.500 -0.763 0.000 2.093 1059 R HA 0.250 4.801 4.340 0.352 0.000 0.224 1059 R C 1.101 177.155 176.300 -0.410 0.000 1.101 1059 R CA 1.697 57.348 56.100 -0.749 0.000 0.979 1059 R CB -0.248 29.351 30.300 -1.168 0.000 0.877 1059 R HN 1.134 nan 8.270 nan 0.000 0.441 1060 G N -0.052 108.513 108.800 -0.391 0.000 2.225 1060 G HA2 -0.015 4.156 3.960 0.352 0.000 0.203 1060 G HA3 -0.015 4.156 3.960 0.352 0.000 0.203 1060 G C -1.346 173.435 174.900 -0.199 0.000 1.335 1060 G CA -0.305 44.651 45.100 -0.239 0.000 1.183 1060 G HN 0.127 nan 8.290 nan 0.000 0.488 1061 I N 0.509 121.003 120.570 -0.126 0.000 2.785 1061 I HA 0.809 5.190 4.170 0.352 0.000 0.302 1061 I C -0.431 175.647 176.117 -0.065 0.000 1.069 1061 I CA -0.799 60.450 61.300 -0.086 0.000 1.045 1061 I CB 2.039 40.002 38.000 -0.061 0.000 1.236 1061 I HN 0.547 nan 8.210 nan 0.000 0.429 1062 I N 4.458 125.000 120.570 -0.048 0.000 2.571 1062 I HA 0.255 4.636 4.170 0.352 0.000 0.289 1062 I C -0.450 175.652 176.117 -0.025 0.000 1.115 1062 I CA -0.585 60.694 61.300 -0.035 0.000 1.045 1062 I CB 1.868 39.847 38.000 -0.034 0.000 1.238 1062 I HN 0.489 nan 8.210 nan 0.000 0.424 1063 N N 6.430 125.118 118.700 -0.021 0.000 2.400 1063 N HA 0.113 5.064 4.740 0.352 0.000 0.267 1063 N C -1.041 174.458 175.510 -0.018 0.000 1.208 1063 N CA -0.076 52.964 53.050 -0.017 0.000 0.951 1063 N CB 0.828 39.307 38.487 -0.014 0.000 1.227 1063 N HN 0.288 nan 8.380 nan 0.000 0.488 1064 V N 5.341 125.244 119.914 -0.018 0.000 2.322 1064 V HA 0.058 4.390 4.120 0.352 0.000 0.258 1064 V C 0.867 176.951 176.094 -0.017 0.000 1.074 1064 V CA -0.741 61.546 62.300 -0.021 0.000 0.909 1064 V CB 0.428 32.237 31.823 -0.023 0.000 1.090 1064 V HN 0.593 nan 8.190 nan 0.000 0.486 1065 K N 4.172 124.562 120.400 -0.017 0.000 2.321 1065 K HA 0.082 4.614 4.320 0.352 0.000 0.266 1065 K C 1.217 177.811 176.600 -0.010 0.000 1.215 1065 K CA 1.272 57.551 56.287 -0.013 0.000 1.225 1065 K CB -0.614 31.878 32.500 -0.013 0.000 0.827 1065 K HN 1.016 nan 8.250 nan 0.000 0.478 1066 G N 3.864 112.660 108.800 -0.007 0.000 2.697 1066 G HA2 -0.256 3.915 3.960 0.352 0.000 0.200 1066 G HA3 -0.256 3.915 3.960 0.352 0.000 0.200 1066 G C 0.835 175.732 174.900 -0.004 0.000 1.106 1066 G CA 0.210 45.307 45.100 -0.004 0.000 0.748 1066 G HN 0.586 nan 8.290 nan 0.000 0.503 1067 K N 1.052 121.448 120.400 -0.007 0.000 2.352 1067 K HA 0.489 5.020 4.320 0.352 0.000 0.194 1067 K C 1.454 178.050 176.600 -0.007 0.000 1.038 1067 K CA 1.573 57.856 56.287 -0.007 0.000 1.023 1067 K CB 0.220 32.714 32.500 -0.009 0.000 0.840 1067 K HN 1.786 nan 8.250 nan 0.000 0.519 1068 G N 0.871 109.666 108.800 -0.009 0.000 2.527 1068 G HA2 -0.225 3.947 3.960 0.352 0.000 0.227 1068 G HA3 -0.225 3.947 3.960 0.352 0.000 0.227 1068 G C -1.388 173.505 174.900 -0.011 0.000 1.291 1068 G CA -0.196 44.899 45.100 -0.009 0.000 0.904 1068 G HN 0.298 nan 8.290 nan 0.000 0.577 1069 D N 1.309 121.702 120.400 -0.011 0.000 2.348 1069 D HA 0.536 5.387 4.640 0.352 0.000 0.253 1069 D C 0.521 176.814 176.300 -0.013 0.000 1.161 1069 D CA 0.787 54.778 54.000 -0.015 0.000 0.876 1069 D CB 1.021 41.812 40.800 -0.016 0.000 1.160 1069 D HN 0.918 nan 8.370 nan 0.000 0.459 1070 L N -0.794 120.419 121.223 -0.017 0.000 2.434 1070 L HA 0.557 5.109 4.340 0.352 0.000 0.260 1070 L C -0.359 176.500 176.870 -0.019 0.000 0.983 1070 L CA -1.082 53.752 54.840 -0.010 0.000 0.820 1070 L CB 1.751 43.808 42.059 -0.003 0.000 1.361 1070 L HN -0.065 nan 8.230 nan 0.000 0.410 1071 K N 0.816 121.215 120.400 -0.001 0.000 2.218 1071 K HA 0.680 5.211 4.320 0.352 0.000 0.276 1071 K C -0.621 175.987 176.600 0.013 0.000 1.022 1071 K CA 0.098 56.371 56.287 -0.025 0.000 0.946 1071 K CB 0.988 33.501 32.500 0.023 0.000 1.000 1071 K HN 1.006 nan 8.250 nan 0.000 0.468 1072 T N -0.317 114.161 114.554 -0.126 0.000 2.896 1072 T HA 0.484 5.045 4.350 0.352 0.000 0.297 1072 T C -1.241 173.291 174.700 -0.279 0.000 1.108 1072 T CA -0.806 61.258 62.100 -0.059 0.000 1.004 1072 T CB 0.767 69.572 68.868 -0.105 0.000 1.159 1072 T HN 0.356 nan 8.240 nan 0.000 0.499 1073 Y N -0.009 120.192 120.300 -0.165 0.000 2.499 1073 Y HA 0.698 5.467 4.550 0.366 0.000 0.347 1073 Y C -0.626 175.216 175.900 -0.096 0.000 0.987 1073 Y CA -1.723 56.271 58.100 -0.177 0.000 1.044 1073 Y CB 1.524 39.953 38.460 -0.052 0.000 1.245 1073 Y HN 0.601 nan 8.280 nan 0.000 0.461 1074 F N 1.202 121.230 119.950 0.131 0.000 2.385 1074 F HA 0.467 4.986 4.527 -0.014 0.000 0.336 1074 F C 0.092 175.960 175.800 0.114 0.000 1.100 1074 F CA -1.523 56.529 58.000 0.088 0.000 1.116 1074 F CB 0.732 39.760 39.000 0.046 0.000 1.166 1074 F HN 0.019 nan 8.300 nan 0.000 0.511 1075 V N 4.404 124.492 119.914 0.289 0.000 2.461 1075 V HA 0.209 4.540 4.120 0.352 0.000 0.275 1075 V C 0.190 176.410 176.094 0.209 0.000 1.047 1075 V CA -0.856 61.559 62.300 0.192 0.000 0.955 1075 V CB 0.607 32.483 31.823 0.089 0.000 0.988 1075 V HN 0.616 nan 8.190 nan 0.000 0.471 1076 N N 2.889 121.717 118.700 0.214 0.000 2.463 1076 N HA 0.513 5.464 4.740 0.352 0.000 0.270 1076 N C 0.023 175.666 175.510 0.221 0.000 1.205 1076 N CA -0.251 52.916 53.050 0.194 0.000 0.974 1076 N CB 1.548 40.134 38.487 0.164 0.000 1.197 1076 N HN 0.684 nan 8.380 nan 0.000 0.504 1077 T N 0.000 114.665 114.554 0.184 0.000 3.816 1077 T HA 0.000 4.561 4.350 0.352 0.000 0.228 1077 T CA 0.000 62.210 62.100 0.183 0.000 1.349 1077 T CB 0.000 69.007 68.868 0.231 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658