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 1ow8_1_B DATA FIRST_RESID 907 DATA SEQUENCE QEISPPPTAN LDRSNDKVYE NVTGLVKAVI EMSSKIQPAP PEEYVPMVKE DATA SEQUENCE VGLALRTLLA TVDETIPLLP ASTHREIEMA QKLLNSDLGE LINKMKLAQQ DATA SEQUENCE YVMTSLQQEY KKQMLTAAHA LAVDAKNLLD VIDQARLKML G 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 907 Q HA 0.000 nan 4.340 nan 0.000 0.214 907 Q C 0.000 176.006 176.000 0.010 0.000 1.003 907 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 907 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 908 E N 0.904 121.112 120.200 0.013 0.000 2.349 908 E HA 0.507 4.857 4.350 -0.000 0.000 0.262 908 E C -1.095 175.514 176.600 0.015 0.000 1.088 908 E CA -0.073 56.334 56.400 0.013 0.000 0.899 908 E CB 1.229 30.937 29.700 0.012 0.000 1.044 908 E HN 0.245 nan 8.360 nan 0.000 0.420 909 I N 0.807 121.384 120.570 0.011 0.000 2.842 909 I HA 0.215 4.385 4.170 -0.000 0.000 0.297 909 I C -1.597 174.524 176.117 0.008 0.000 1.380 909 I CA -0.151 61.155 61.300 0.011 0.000 1.018 909 I CB 2.067 40.074 38.000 0.012 0.000 1.311 909 I HN 0.512 nan 8.210 nan 0.000 0.439 910 S N 5.063 120.766 115.700 0.005 0.000 2.570 910 S HA 0.881 5.351 4.470 -0.000 0.000 0.286 910 S C -2.832 171.772 174.600 0.007 0.000 1.099 910 S CA -1.284 56.919 58.200 0.005 0.000 0.913 910 S CB 1.204 64.405 63.200 0.002 0.000 1.085 910 S HN 0.500 nan 8.310 nan 0.000 0.480 911 P HA 0.327 nan 4.420 nan 0.000 0.269 911 P C -2.466 174.845 177.300 0.018 0.000 1.215 911 P CA -0.849 62.259 63.100 0.014 0.000 0.780 911 P CB -0.517 31.192 31.700 0.015 0.000 0.898 912 P HA 0.118 nan 4.420 nan 0.000 0.268 912 P C -2.398 174.931 177.300 0.048 0.000 1.208 912 P CA -0.887 62.234 63.100 0.035 0.000 0.777 912 P CB -0.973 30.751 31.700 0.040 0.000 0.875 913 P HA -0.045 nan 4.420 nan 0.000 0.264 913 P C 0.347 177.699 177.300 0.086 0.000 1.179 913 P CA 0.434 63.594 63.100 0.099 0.000 0.763 913 P CB -0.022 31.801 31.700 0.206 0.000 0.806 914 T N 1.977 116.569 114.554 0.064 0.000 2.939 914 T HA 0.050 4.400 4.350 -0.000 0.000 0.312 914 T C 1.404 176.124 174.700 0.032 0.000 1.064 914 T CA 0.527 62.651 62.100 0.041 0.000 1.136 914 T CB 0.010 68.897 68.868 0.031 0.000 1.035 914 T HN 0.414 nan 8.240 nan 0.000 0.538 915 A N 4.537 127.367 122.820 0.018 0.000 2.123 915 A HA 0.102 4.421 4.320 -0.000 0.000 0.214 915 A C 1.768 179.348 177.584 -0.007 0.000 1.152 915 A CA 0.225 52.263 52.037 0.002 0.000 0.728 915 A CB -0.099 18.902 19.000 0.003 0.000 0.814 915 A HN 0.860 nan 8.150 nan 0.000 0.464 916 N N 0.431 119.131 118.700 -0.000 0.000 2.523 916 N HA 0.138 4.878 4.740 -0.000 0.000 0.208 916 N C -0.725 174.780 175.510 -0.008 0.000 1.313 916 N CA 0.641 53.689 53.050 -0.004 0.000 0.853 916 N CB -0.184 38.304 38.487 0.002 0.000 1.090 916 N HN 0.432 nan 8.380 nan 0.000 0.463 917 L N -0.265 120.947 121.223 -0.018 0.000 2.455 917 L HA 0.251 4.591 4.340 -0.000 0.000 0.264 917 L C -0.237 176.598 176.870 -0.058 0.000 0.968 917 L CA -1.071 53.753 54.840 -0.027 0.000 0.827 917 L CB 2.502 44.553 42.059 -0.014 0.000 1.317 917 L HN -0.157 nan 8.230 nan 0.000 0.407 918 D N 1.788 122.155 120.400 -0.055 0.000 2.455 918 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 918 D C 0.430 176.663 176.300 -0.111 0.000 1.138 918 D CA 0.230 54.186 54.000 -0.074 0.000 0.877 918 D CB 0.850 41.620 40.800 -0.050 0.000 1.187 918 D HN 0.333 nan 8.370 nan 0.000 0.451 919 R N 2.142 122.547 120.500 -0.159 0.000 2.596 919 R HA 0.082 4.422 4.340 -0.000 0.000 0.369 919 R C 1.081 177.284 176.300 -0.163 0.000 1.042 919 R CA 0.093 56.048 56.100 -0.242 0.000 1.120 919 R CB 0.162 30.154 30.300 -0.513 0.000 1.353 919 R HN 0.484 nan 8.270 nan 0.000 0.564 920 S N 0.062 115.704 115.700 -0.097 0.000 2.496 920 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 920 S C 1.082 175.660 174.600 -0.037 0.000 0.996 920 S CA 0.282 58.446 58.200 -0.060 0.000 0.927 920 S CB 0.104 63.276 63.200 -0.045 0.000 0.774 920 S HN 0.175 nan 8.310 nan 0.000 0.524 921 N N 1.618 120.297 118.700 -0.036 0.000 2.275 921 N HA 0.158 4.898 4.740 -0.000 0.000 0.236 921 N C -1.231 174.273 175.510 -0.009 0.000 1.154 921 N CA 0.107 53.146 53.050 -0.017 0.000 0.866 921 N CB 0.597 39.075 38.487 -0.015 0.000 1.093 921 N HN 0.315 nan 8.380 nan 0.000 0.515 922 D N 1.063 121.456 120.400 -0.012 0.000 2.454 922 D HA 0.155 4.795 4.640 -0.000 0.000 0.225 922 D C 0.609 176.948 176.300 0.064 0.000 1.081 922 D CA -0.178 53.833 54.000 0.018 0.000 0.864 922 D CB 1.019 41.815 40.800 -0.007 0.000 1.040 922 D HN -0.163 nan 8.370 nan 0.000 0.517 923 K N 2.400 122.831 120.400 0.053 0.000 2.356 923 K HA 0.054 4.374 4.320 -0.000 0.000 0.195 923 K C 1.435 178.071 176.600 0.058 0.000 1.037 923 K CA 0.176 56.492 56.287 0.050 0.000 1.014 923 K CB 0.665 33.181 32.500 0.027 0.000 0.815 923 K HN 0.264 nan 8.250 nan 0.000 0.507 924 V N 0.542 120.497 119.914 0.068 0.000 2.379 924 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 924 V C 1.924 178.064 176.094 0.076 0.000 1.044 924 V CA 1.442 63.776 62.300 0.055 0.000 1.036 924 V CB -0.532 31.322 31.823 0.052 0.000 0.664 924 V HN 0.271 nan 8.190 nan 0.000 0.453 925 Y N 1.083 121.378 120.300 -0.008 0.000 2.181 925 Y HA -0.277 4.273 4.550 0.000 0.000 0.288 925 Y C 2.716 178.611 175.900 -0.008 0.000 1.146 925 Y CA 2.353 60.448 58.100 -0.008 0.000 1.164 925 Y CB -0.024 38.432 38.460 -0.006 0.000 0.982 925 Y HN 0.370 nan 8.280 nan 0.000 0.515 926 E N -0.550 119.768 120.200 0.197 0.000 2.150 926 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 926 E C 1.478 178.105 176.600 0.045 0.000 0.985 926 E CA 1.429 57.901 56.400 0.120 0.000 0.814 926 E CB -0.061 29.691 29.700 0.087 0.000 0.752 926 E HN 0.453 nan 8.360 nan 0.000 0.466 927 N N -0.155 118.560 118.700 0.026 0.000 2.368 927 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 927 N C 1.769 177.262 175.510 -0.029 0.000 1.021 927 N CA 0.698 53.748 53.050 -0.000 0.000 0.888 927 N CB 0.034 38.522 38.487 0.002 0.000 0.995 927 N HN 0.020 nan 8.380 nan 0.000 0.437 928 V N 0.803 120.683 119.914 -0.056 0.000 2.343 928 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 928 V C 2.158 178.184 176.094 -0.113 0.000 1.051 928 V CA 1.710 63.949 62.300 -0.101 0.000 1.036 928 V CB -0.805 30.922 31.823 -0.160 0.000 0.654 928 V HN 0.316 nan 8.190 nan 0.000 0.451 929 T N 0.146 114.630 114.554 -0.116 0.000 2.821 929 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 929 T C 1.848 176.522 174.700 -0.043 0.000 1.046 929 T CA 1.438 63.484 62.100 -0.089 0.000 1.139 929 T CB -0.483 68.365 68.868 -0.034 0.000 0.871 929 T HN 0.633 nan 8.240 nan 0.000 0.454 930 G N 0.962 109.747 108.800 -0.025 0.000 2.448 930 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 930 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 930 G C 1.479 176.367 174.900 -0.020 0.000 1.127 930 G CA 0.959 46.052 45.100 -0.013 0.000 0.766 930 G HN 0.495 nan 8.290 nan 0.000 0.552 931 L N -0.062 121.141 121.223 -0.033 0.000 2.286 931 L HA 0.303 4.643 4.340 -0.000 0.000 0.203 931 L C 2.619 179.466 176.870 -0.038 0.000 1.068 931 L CA 0.968 55.789 54.840 -0.031 0.000 0.811 931 L CB -0.374 41.664 42.059 -0.036 0.000 0.989 931 L HN -0.043 nan 8.230 nan 0.000 0.467 932 V N 0.392 120.273 119.914 -0.055 0.000 2.469 932 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 932 V C 2.645 178.715 176.094 -0.039 0.000 1.064 932 V CA 2.079 64.343 62.300 -0.061 0.000 1.066 932 V CB -0.794 30.980 31.823 -0.083 0.000 0.667 932 V HN 0.449 nan 8.190 nan 0.000 0.461 933 K N 0.216 120.599 120.400 -0.029 0.000 2.001 933 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 933 K C 2.307 178.903 176.600 -0.008 0.000 1.048 933 K CA 1.462 57.740 56.287 -0.014 0.000 0.932 933 K CB -0.478 32.017 32.500 -0.008 0.000 0.715 933 K HN 0.448 nan 8.250 nan 0.000 0.437 934 A N 0.725 123.540 122.820 -0.007 0.000 2.076 934 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 934 A C 2.207 179.792 177.584 0.002 0.000 1.160 934 A CA 1.386 53.423 52.037 0.001 0.000 0.653 934 A CB -0.450 18.551 19.000 0.001 0.000 0.801 934 A HN 0.111 nan 8.150 nan 0.000 0.455 935 V N -0.453 119.457 119.914 -0.007 0.000 2.535 935 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 935 V C 2.321 178.418 176.094 0.004 0.000 1.045 935 V CA 1.569 63.867 62.300 -0.004 0.000 1.058 935 V CB -0.452 31.358 31.823 -0.021 0.000 0.689 935 V HN 0.572 nan 8.190 nan 0.000 0.461 936 I N 0.318 120.888 120.570 -0.001 0.000 2.226 936 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 936 I C 2.565 178.690 176.117 0.013 0.000 1.100 936 I CA 1.789 63.094 61.300 0.008 0.000 1.374 936 I CB -0.285 37.717 38.000 0.003 0.000 1.057 936 I HN 0.354 nan 8.210 nan 0.000 0.413 937 E N 1.196 121.404 120.200 0.012 0.000 2.023 937 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 937 E C 2.255 178.869 176.600 0.023 0.000 1.003 937 E CA 1.812 58.223 56.400 0.017 0.000 0.809 937 E CB -0.343 29.367 29.700 0.016 0.000 0.755 937 E HN 0.293 nan 8.360 nan 0.000 0.449 938 M N 0.443 120.058 119.600 0.025 0.000 2.088 938 M HA -0.216 4.264 4.480 -0.000 0.000 0.256 938 M C 2.179 178.495 176.300 0.025 0.000 1.071 938 M CA 2.548 57.867 55.300 0.031 0.000 1.097 938 M CB -0.469 32.148 32.600 0.029 0.000 1.315 938 M HN 0.321 nan 8.290 nan 0.000 0.406 939 S N -0.724 114.988 115.700 0.020 0.000 2.481 939 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 939 S C 1.844 176.454 174.600 0.017 0.000 0.996 939 S CA 1.091 59.302 58.200 0.017 0.000 0.942 939 S CB -0.663 62.552 63.200 0.025 0.000 0.768 939 S HN 0.689 nan 8.310 nan 0.000 0.520 940 S N 1.797 117.509 115.700 0.020 0.000 2.414 940 S HA 0.131 4.601 4.470 -0.000 0.000 0.227 940 S C 1.653 176.266 174.600 0.022 0.000 1.022 940 S CA 0.140 58.351 58.200 0.019 0.000 0.958 940 S CB -0.222 62.989 63.200 0.017 0.000 0.797 940 S HN 0.283 nan 8.310 nan 0.000 0.493 941 K N 1.107 121.524 120.400 0.029 0.000 2.400 941 K HA 0.376 4.696 4.320 -0.000 0.000 0.194 941 K C 1.719 178.348 176.600 0.048 0.000 1.033 941 K CA 0.134 56.444 56.287 0.038 0.000 1.021 941 K CB -0.570 31.958 32.500 0.046 0.000 0.808 941 K HN 0.487 nan 8.250 nan 0.000 0.505 942 I N 0.769 121.361 120.570 0.037 0.000 2.439 942 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 942 I C 2.313 178.454 176.117 0.040 0.000 1.139 942 I CA 0.963 62.286 61.300 0.039 0.000 1.438 942 I CB 0.220 38.211 38.000 -0.015 0.000 1.085 942 I HN 0.235 nan 8.210 nan 0.000 0.427 943 Q N 1.138 120.954 119.800 0.026 0.000 2.020 943 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 943 Q C -0.761 175.268 176.000 0.048 0.000 0.982 943 Q CA 1.997 57.813 55.803 0.023 0.000 0.838 943 Q CB -0.867 27.878 28.738 0.012 0.000 0.899 943 Q HN 0.411 nan 8.270 nan 0.000 0.423 944 P HA 0.048 nan 4.420 nan 0.000 0.241 944 P C -0.581 176.772 177.300 0.088 0.000 1.191 944 P CA 0.458 63.594 63.100 0.060 0.000 0.771 944 P CB 0.006 31.732 31.700 0.043 0.000 0.929 945 A N 2.407 125.304 122.820 0.129 0.000 2.401 945 A HA 0.470 4.790 4.320 -0.000 0.000 0.259 945 A C -2.128 175.593 177.584 0.228 0.000 1.103 945 A CA -1.364 50.773 52.037 0.167 0.000 0.789 945 A CB -0.379 18.753 19.000 0.221 0.000 1.035 945 A HN 0.088 nan 8.150 nan 0.000 0.491 946 P HA 0.305 nan 4.420 nan 0.000 0.281 946 P C -2.283 174.763 177.300 -0.424 0.000 1.281 946 P CA -1.660 61.416 63.100 -0.039 0.000 0.811 946 P CB 0.407 32.078 31.700 -0.049 0.000 1.154 947 P HA -0.208 nan 4.420 nan 0.000 0.215 947 P C 1.291 178.257 177.300 -0.557 0.000 1.157 947 P CA 1.784 64.267 63.100 -1.028 0.000 0.874 947 P CB -0.277 31.137 31.700 -0.477 0.000 0.790 948 E N -0.027 119.999 120.200 -0.290 0.000 2.164 948 E HA -0.251 4.099 4.350 -0.000 0.000 0.206 948 E C 1.952 178.465 176.600 -0.144 0.000 1.032 948 E CA 1.681 57.980 56.400 -0.168 0.000 0.832 948 E CB -0.800 28.837 29.700 -0.105 0.000 0.742 948 E HN 0.473 nan 8.360 nan 0.000 0.460 949 E N -0.783 119.325 120.200 -0.154 0.000 2.086 949 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 949 E C 1.910 178.514 176.600 0.007 0.000 0.975 949 E CA 0.994 57.363 56.400 -0.052 0.000 0.813 949 E CB -0.040 29.661 29.700 0.002 0.000 0.768 949 E HN 0.543 nan 8.360 nan 0.000 0.457 950 Y N -1.535 118.773 120.300 0.013 0.000 2.510 950 Y HA 0.172 4.722 4.550 -0.000 0.000 0.273 950 Y C 1.817 177.725 175.900 0.013 0.000 1.119 950 Y CA -0.106 58.004 58.100 0.016 0.000 1.286 950 Y CB -0.629 37.844 38.460 0.022 0.000 1.061 950 Y HN -0.236 nan 8.280 nan 0.000 0.542 951 V N 2.216 122.155 119.914 0.041 0.000 2.295 951 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 951 V C -0.291 175.839 176.094 0.060 0.000 1.049 951 V CA 2.214 64.558 62.300 0.073 0.000 1.024 951 V CB -1.521 30.279 31.823 -0.038 0.000 0.648 951 V HN 0.279 nan 8.190 nan 0.000 0.447 952 P HA -0.108 nan 4.420 nan 0.000 0.220 952 P C 1.889 179.215 177.300 0.044 0.000 1.148 952 P CA 1.388 64.503 63.100 0.026 0.000 0.803 952 P CB -0.087 31.618 31.700 0.009 0.000 0.782 953 M N -1.443 118.199 119.600 0.071 0.000 2.159 953 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 953 M C 1.751 178.088 176.300 0.063 0.000 1.063 953 M CA 1.509 56.851 55.300 0.070 0.000 1.110 953 M CB -0.740 31.918 32.600 0.097 0.000 1.374 953 M HN -0.172 nan 8.290 nan 0.000 0.411 954 V N 0.009 119.971 119.914 0.080 0.000 2.548 954 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 954 V C 2.261 178.378 176.094 0.040 0.000 1.055 954 V CA 1.463 63.798 62.300 0.060 0.000 1.065 954 V CB -0.642 31.225 31.823 0.072 0.000 0.681 954 V HN 0.358 nan 8.190 nan 0.000 0.462 955 K N 0.708 121.131 120.400 0.037 0.000 2.009 955 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 955 K C 2.148 178.759 176.600 0.018 0.000 1.049 955 K CA 1.576 57.877 56.287 0.023 0.000 0.929 955 K CB -0.346 32.164 32.500 0.018 0.000 0.714 955 K HN 0.358 nan 8.250 nan 0.000 0.440 956 E N 0.118 120.330 120.200 0.019 0.000 2.147 956 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 956 E C 2.036 178.643 176.600 0.011 0.000 1.005 956 E CA 1.511 57.920 56.400 0.015 0.000 0.810 956 E CB -0.405 29.305 29.700 0.017 0.000 0.736 956 E HN 0.184 nan 8.360 nan 0.000 0.460 957 V N 0.575 120.497 119.914 0.015 0.000 2.427 957 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 957 V C 2.377 178.474 176.094 0.005 0.000 1.051 957 V CA 1.916 64.221 62.300 0.008 0.000 1.048 957 V CB -0.855 30.974 31.823 0.011 0.000 0.666 957 V HN 0.338 nan 8.190 nan 0.000 0.456 958 G N -0.492 108.313 108.800 0.008 0.000 2.394 958 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 958 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 958 G C 1.586 176.488 174.900 0.003 0.000 1.165 958 G CA 0.586 45.689 45.100 0.005 0.000 0.784 958 G HN 0.436 nan 8.290 nan 0.000 0.535 959 L N 0.786 122.012 121.223 0.004 0.000 2.017 959 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 959 L C 3.442 180.312 176.870 0.000 0.000 1.073 959 L CA 1.120 55.962 54.840 0.003 0.000 0.745 959 L CB -0.482 41.580 42.059 0.004 0.000 0.894 959 L HN 0.297 nan 8.230 nan 0.000 0.432 960 A N 0.017 122.837 122.820 -0.000 0.000 1.917 960 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 960 A C 2.195 179.775 177.584 -0.007 0.000 1.182 960 A CA 2.217 54.251 52.037 -0.004 0.000 0.633 960 A CB -0.734 18.263 19.000 -0.006 0.000 0.819 960 A HN 0.379 nan 8.150 nan 0.000 0.448 961 L N -0.676 120.542 121.223 -0.007 0.000 2.179 961 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 961 L C 2.285 179.150 176.870 -0.008 0.000 1.096 961 L CA 1.551 56.385 54.840 -0.010 0.000 0.779 961 L CB -0.534 41.520 42.059 -0.009 0.000 0.922 961 L HN 0.320 nan 8.230 nan 0.000 0.443 962 R N -0.940 119.557 120.500 -0.005 0.000 2.073 962 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 962 R C 2.079 178.376 176.300 -0.005 0.000 1.134 962 R CA 1.829 57.926 56.100 -0.004 0.000 0.952 962 R CB -0.939 29.360 30.300 -0.002 0.000 0.850 962 R HN 0.367 nan 8.270 nan 0.000 0.433 963 T N 2.099 116.651 114.554 -0.004 0.000 2.607 963 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 963 T C 1.772 176.469 174.700 -0.005 0.000 1.049 963 T CA 1.682 63.780 62.100 -0.003 0.000 1.162 963 T CB -0.376 68.491 68.868 -0.002 0.000 0.863 963 T HN 0.146 nan 8.240 nan 0.000 0.424 964 L N 0.688 121.907 121.223 -0.008 0.000 2.043 964 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 964 L C 2.148 179.011 176.870 -0.011 0.000 1.075 964 L CA 1.692 56.526 54.840 -0.010 0.000 0.752 964 L CB -0.628 41.421 42.059 -0.017 0.000 0.891 964 L HN 0.271 nan 8.230 nan 0.000 0.432 965 L N -0.856 120.360 121.223 -0.012 0.000 2.109 965 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 965 L C 2.711 179.572 176.870 -0.014 0.000 1.086 965 L CA 0.910 55.742 54.840 -0.013 0.000 0.760 965 L CB -0.952 41.100 42.059 -0.012 0.000 0.910 965 L HN 0.386 nan 8.230 nan 0.000 0.437 966 A N 0.076 122.890 122.820 -0.011 0.000 1.852 966 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 966 A C 2.349 179.925 177.584 -0.013 0.000 1.215 966 A CA 2.853 54.883 52.037 -0.011 0.000 0.641 966 A CB -1.317 17.678 19.000 -0.007 0.000 0.838 966 A HN 0.370 nan 8.150 nan 0.000 0.450 967 T N -0.512 114.036 114.554 -0.009 0.000 2.760 967 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 967 T C 1.768 176.459 174.700 -0.015 0.000 1.047 967 T CA 1.688 63.783 62.100 -0.008 0.000 1.139 967 T CB -0.436 68.431 68.868 -0.002 0.000 0.855 967 T HN 0.191 nan 8.240 nan 0.000 0.471 968 V N 1.353 121.256 119.914 -0.019 0.000 2.591 968 V HA -0.094 4.026 4.120 -0.000 0.000 0.249 968 V C 2.268 178.335 176.094 -0.045 0.000 1.053 968 V CA 1.309 63.592 62.300 -0.029 0.000 1.068 968 V CB -0.462 31.344 31.823 -0.027 0.000 0.689 968 V HN 0.387 nan 8.190 nan 0.000 0.462 969 D N 0.769 121.146 120.400 -0.038 0.000 2.116 969 D HA -0.192 4.447 4.640 -0.000 0.000 0.193 969 D C 1.932 178.204 176.300 -0.048 0.000 0.998 969 D CA 1.441 55.414 54.000 -0.045 0.000 0.836 969 D CB -0.175 40.608 40.800 -0.029 0.000 0.951 969 D HN 0.562 nan 8.370 nan 0.000 0.449 970 E N -0.730 119.450 120.200 -0.034 0.000 2.463 970 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 970 E C 0.845 177.427 176.600 -0.030 0.000 1.083 970 E CA 0.268 56.651 56.400 -0.027 0.000 0.872 970 E CB 0.356 30.047 29.700 -0.016 0.000 0.966 970 E HN 0.142 nan 8.360 nan 0.000 0.491 971 T N -0.212 114.315 114.554 -0.045 0.000 2.989 971 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 971 T C 1.799 176.456 174.700 -0.071 0.000 0.981 971 T CA -0.303 61.773 62.100 -0.040 0.000 0.980 971 T CB 0.255 69.107 68.868 -0.027 0.000 1.133 971 T HN 0.049 nan 8.240 nan 0.000 0.489 972 I N 2.111 122.601 120.570 -0.134 0.000 2.151 972 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 972 I C -0.936 175.009 176.117 -0.286 0.000 1.080 972 I CA 1.559 62.683 61.300 -0.293 0.000 1.339 972 I CB -1.065 36.686 38.000 -0.415 0.000 1.039 972 I HN 0.160 nan 8.210 nan 0.000 0.409 973 P HA -0.181 nan 4.420 nan 0.000 0.218 973 P C 1.510 178.832 177.300 0.036 0.000 1.146 973 P CA 1.440 64.530 63.100 -0.015 0.000 0.820 973 P CB -0.087 31.606 31.700 -0.011 0.000 0.778 974 L N -2.500 118.732 121.223 0.015 0.000 2.599 974 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 974 L C 0.861 177.768 176.870 0.061 0.000 1.141 974 L CA 0.107 54.967 54.840 0.034 0.000 0.877 974 L CB -0.499 41.570 42.059 0.017 0.000 1.009 974 L HN -0.007 nan 8.230 nan 0.000 0.447 975 L N -0.388 120.898 121.223 0.105 0.000 2.334 975 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 975 L C -2.242 174.773 176.870 0.242 0.000 1.013 975 L CA -2.241 52.685 54.840 0.143 0.000 0.816 975 L CB 1.198 43.321 42.059 0.107 0.000 1.278 975 L HN -0.277 nan 8.230 nan 0.000 0.431 976 P HA -0.051 nan 4.420 nan 0.000 0.266 976 P C 0.017 177.263 177.300 -0.090 0.000 1.193 976 P CA 0.100 63.218 63.100 0.030 0.000 0.770 976 P CB 0.717 32.425 31.700 0.014 0.000 0.836 977 A N 2.499 125.122 122.820 -0.327 0.000 2.066 977 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 977 A C 2.108 179.448 177.584 -0.406 0.000 1.157 977 A CA 1.591 53.123 52.037 -0.841 0.000 0.670 977 A CB -1.399 17.275 19.000 -0.543 0.000 0.804 977 A HN 0.582 nan 8.150 nan 0.000 0.453 978 S N 0.040 115.636 115.700 -0.173 0.000 2.500 978 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 978 S C 1.668 176.254 174.600 -0.023 0.000 0.989 978 S CA 2.022 60.175 58.200 -0.079 0.000 0.951 978 S CB -0.810 62.364 63.200 -0.043 0.000 0.759 978 S HN 0.797 nan 8.310 nan 0.000 0.523 979 T N -2.538 112.031 114.554 0.025 0.000 2.990 979 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 979 T C 1.377 176.177 174.700 0.166 0.000 1.041 979 T CA 0.109 62.263 62.100 0.091 0.000 1.010 979 T CB -0.847 68.085 68.868 0.106 0.000 1.003 979 T HN 0.643 nan 8.240 nan 0.000 0.499 980 H N 0.564 119.636 119.070 0.003 0.000 2.460 980 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 980 H C 2.544 177.873 175.328 0.003 0.000 1.103 980 H CA 1.137 57.187 56.048 0.003 0.000 1.292 980 H CB 0.148 29.911 29.762 0.003 0.000 1.376 980 H HN 0.198 nan 8.280 nan 0.000 0.531 981 R N 1.305 121.881 120.500 0.128 0.000 2.057 981 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 981 R C 2.137 178.465 176.300 0.047 0.000 1.136 981 R CA 1.292 57.433 56.100 0.068 0.000 0.952 981 R CB -0.263 30.062 30.300 0.043 0.000 0.848 981 R HN 0.287 nan 8.270 nan 0.000 0.430 982 E N -0.111 120.114 120.200 0.042 0.000 2.114 982 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 982 E C 1.893 178.507 176.600 0.024 0.000 1.008 982 E CA 1.821 58.238 56.400 0.029 0.000 0.810 982 E CB -0.164 29.552 29.700 0.027 0.000 0.739 982 E HN 0.395 nan 8.360 nan 0.000 0.456 983 I N 0.302 120.891 120.570 0.031 0.000 2.439 983 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 983 I C 2.079 178.199 176.117 0.005 0.000 1.139 983 I CA 0.940 62.247 61.300 0.012 0.000 1.438 983 I CB -0.096 37.906 38.000 0.003 0.000 1.085 983 I HN 0.046 nan 8.210 nan 0.000 0.427 984 E N -0.040 120.169 120.200 0.014 0.000 2.216 984 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 984 E C 2.010 178.614 176.600 0.007 0.000 0.988 984 E CA 0.809 57.214 56.400 0.007 0.000 0.834 984 E CB 0.144 29.855 29.700 0.019 0.000 0.772 984 E HN 0.241 nan 8.360 nan 0.000 0.479 985 M N 0.201 119.807 119.600 0.011 0.000 2.081 985 M HA 0.011 4.491 4.480 -0.000 0.000 0.261 985 M C 2.172 178.475 176.300 0.004 0.000 1.075 985 M CA 1.370 56.675 55.300 0.009 0.000 1.133 985 M CB -0.688 31.918 32.600 0.011 0.000 1.330 985 M HN 0.119 nan 8.290 nan 0.000 0.414 986 A N -0.583 122.239 122.820 0.003 0.000 1.940 986 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 986 A C 2.119 179.700 177.584 -0.005 0.000 1.190 986 A CA 2.274 54.310 52.037 -0.001 0.000 0.647 986 A CB -0.945 18.053 19.000 -0.003 0.000 0.821 986 A HN 0.666 nan 8.150 nan 0.000 0.457 987 Q N -0.904 118.893 119.800 -0.005 0.000 2.119 987 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 987 Q C 2.158 178.154 176.000 -0.005 0.000 0.972 987 Q CA 1.626 57.424 55.803 -0.008 0.000 0.847 987 Q CB -0.123 28.609 28.738 -0.010 0.000 0.903 987 Q HN 0.682 nan 8.270 nan 0.000 0.433 988 K N 0.270 120.668 120.400 -0.002 0.000 2.057 988 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 988 K C 2.080 178.680 176.600 -0.000 0.000 1.050 988 K CA 0.788 57.075 56.287 -0.000 0.000 0.935 988 K CB -0.202 32.299 32.500 0.002 0.000 0.715 988 K HN 0.097 nan 8.250 nan 0.000 0.439 989 L N 1.759 122.982 121.223 0.000 0.000 2.043 989 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 989 L C 1.846 178.715 176.870 -0.002 0.000 1.075 989 L CA 1.634 56.474 54.840 0.000 0.000 0.752 989 L CB -0.361 41.698 42.059 -0.000 0.000 0.891 989 L HN 0.128 nan 8.230 nan 0.000 0.432 990 L N -0.525 120.695 121.223 -0.005 0.000 2.201 990 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 990 L C 2.243 179.111 176.870 -0.004 0.000 1.105 990 L CA 0.866 55.701 54.840 -0.008 0.000 0.775 990 L CB -0.807 41.244 42.059 -0.013 0.000 0.913 990 L HN 0.404 nan 8.230 nan 0.000 0.440 991 N N -0.350 118.348 118.700 -0.003 0.000 2.270 991 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 991 N C 2.175 177.686 175.510 0.001 0.000 1.016 991 N CA 1.553 54.602 53.050 -0.001 0.000 0.870 991 N CB 0.070 38.556 38.487 -0.001 0.000 0.979 991 N HN 0.353 nan 8.380 nan 0.000 0.431 992 S N 0.974 116.675 115.700 0.002 0.000 2.371 992 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 992 S C 1.426 176.029 174.600 0.006 0.000 1.029 992 S CA 0.933 59.135 58.200 0.004 0.000 0.978 992 S CB -0.131 63.072 63.200 0.005 0.000 0.833 992 S HN 0.026 nan 8.310 nan 0.000 0.466 993 D N 1.617 122.019 120.400 0.005 0.000 2.116 993 D HA -0.092 4.548 4.640 -0.000 0.000 0.193 993 D C 1.878 178.182 176.300 0.007 0.000 0.998 993 D CA 1.248 55.251 54.000 0.006 0.000 0.836 993 D CB -0.647 40.154 40.800 0.002 0.000 0.951 993 D HN 0.406 nan 8.370 nan 0.000 0.449 994 L N 0.588 121.813 121.223 0.004 0.000 2.131 994 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 994 L C 2.102 178.977 176.870 0.008 0.000 1.092 994 L CA 1.909 56.752 54.840 0.005 0.000 0.759 994 L CB -0.852 41.209 42.059 0.003 0.000 0.903 994 L HN 0.057 nan 8.230 nan 0.000 0.435 995 G N -1.071 107.733 108.800 0.007 0.000 2.402 995 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 995 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 995 G C 1.464 176.369 174.900 0.008 0.000 1.162 995 G CA 0.645 45.750 45.100 0.007 0.000 0.777 995 G HN 0.569 nan 8.290 nan 0.000 0.539 996 E N -0.072 120.134 120.200 0.010 0.000 2.153 996 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 996 E C 2.310 178.918 176.600 0.014 0.000 0.988 996 E CA 0.812 57.220 56.400 0.013 0.000 0.811 996 E CB -0.191 29.518 29.700 0.015 0.000 0.746 996 E HN 0.333 nan 8.360 nan 0.000 0.466 997 L N 0.849 122.080 121.223 0.014 0.000 2.141 997 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 997 L C 1.955 178.835 176.870 0.015 0.000 1.094 997 L CA 1.426 56.276 54.840 0.015 0.000 0.763 997 L CB -0.139 41.929 42.059 0.015 0.000 0.908 997 L HN 0.232 nan 8.230 nan 0.000 0.437 998 I N -0.805 119.774 120.570 0.015 0.000 2.480 998 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 998 I C 1.953 178.076 176.117 0.010 0.000 1.124 998 I CA 0.469 61.779 61.300 0.017 0.000 1.444 998 I CB -0.526 37.483 38.000 0.015 0.000 1.098 998 I HN 0.290 nan 8.210 nan 0.000 0.428 999 N N 1.681 120.382 118.700 0.002 0.000 2.036 999 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 999 N C 1.765 177.258 175.510 -0.028 0.000 1.037 999 N CA 1.397 54.441 53.050 -0.010 0.000 0.855 999 N CB -0.272 38.212 38.487 -0.005 0.000 1.033 999 N HN 0.278 nan 8.380 nan 0.000 0.423 1000 K N 0.787 121.180 120.400 -0.011 0.000 2.057 1000 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 1000 K C 2.048 178.637 176.600 -0.018 0.000 1.050 1000 K CA 0.513 56.793 56.287 -0.012 0.000 0.935 1000 K CB -0.498 32.024 32.500 0.037 0.000 0.715 1000 K HN 0.309 nan 8.250 nan 0.000 0.439 1001 M N 1.360 120.964 119.600 0.006 0.000 2.146 1001 M HA -0.276 4.204 4.480 -0.000 0.000 0.256 1001 M C 1.948 178.300 176.300 0.086 0.000 1.075 1001 M CA 1.820 57.151 55.300 0.051 0.000 1.082 1001 M CB -0.038 32.615 32.600 0.089 0.000 1.355 1001 M HN 0.010 nan 8.290 nan 0.000 0.402 1002 K N -0.188 120.227 120.400 0.025 0.000 2.167 1002 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 1002 K C 1.823 178.404 176.600 -0.031 0.000 1.052 1002 K CA 0.794 57.087 56.287 0.010 0.000 0.956 1002 K CB 0.047 32.541 32.500 -0.011 0.000 0.735 1002 K HN 0.381 nan 8.250 nan 0.000 0.451 1003 L N -0.001 121.145 121.223 -0.128 0.000 2.044 1003 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 1003 L C 2.472 179.267 176.870 -0.125 0.000 1.075 1003 L CA 1.066 55.721 54.840 -0.308 0.000 0.747 1003 L CB -0.493 41.003 42.059 -0.939 0.000 0.903 1003 L HN 0.175 nan 8.230 nan 0.000 0.435 1004 A N -0.394 122.419 122.820 -0.012 0.000 1.917 1004 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 1004 A C 2.222 179.965 177.584 0.265 0.000 1.182 1004 A CA 1.761 53.912 52.037 0.189 0.000 0.633 1004 A CB -0.517 18.516 19.000 0.055 0.000 0.819 1004 A HN 0.488 nan 8.150 nan 0.000 0.448 1005 Q N -1.172 118.760 119.800 0.220 0.000 2.002 1005 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 1005 Q C 2.407 178.440 176.000 0.055 0.000 0.988 1005 Q CA 1.841 57.736 55.803 0.153 0.000 0.843 1005 Q CB -0.281 28.503 28.738 0.077 0.000 0.908 1005 Q HN 0.837 nan 8.270 nan 0.000 0.420 1006 Q N -0.120 119.671 119.800 -0.016 0.000 2.096 1006 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 1006 Q C 0.524 176.346 176.000 -0.296 0.000 0.993 1006 Q CA 1.628 57.315 55.803 -0.194 0.000 0.862 1006 Q CB -0.002 28.587 28.738 -0.250 0.000 0.915 1006 Q HN 0.426 nan 8.270 nan 0.000 0.416 1007 Y N -0.694 119.646 120.300 0.068 0.000 2.683 1007 Y HA 0.237 4.787 4.550 -0.000 0.000 0.297 1007 Y C 0.226 176.197 175.900 0.118 0.000 1.147 1007 Y CA -0.661 57.507 58.100 0.113 0.000 1.274 1007 Y CB 0.646 39.232 38.460 0.210 0.000 1.143 1007 Y HN -0.024 nan 8.280 nan 0.000 0.527 1008 V N 1.640 121.645 119.914 0.152 0.000 3.432 1008 V HA -0.110 4.010 4.120 -0.000 0.000 0.304 1008 V C 1.210 177.359 176.094 0.092 0.000 1.107 1008 V CA 0.046 62.424 62.300 0.130 0.000 1.153 1008 V CB 0.479 32.353 31.823 0.084 0.000 1.072 1008 V HN 0.726 nan 8.190 nan 0.000 0.485 1009 M N 1.376 121.024 119.600 0.079 0.000 2.797 1009 M HA -0.179 4.301 4.480 -0.000 0.000 0.171 1009 M C 0.259 176.609 176.300 0.083 0.000 0.647 1009 M CA 1.495 56.834 55.300 0.064 0.000 0.598 1009 M CB -3.342 29.281 32.600 0.038 0.000 2.180 1009 M HN 0.928 nan 8.290 nan 0.000 0.429 1010 T N -2.915 111.713 114.554 0.124 0.000 2.864 1010 T HA 0.654 5.004 4.350 -0.000 0.000 0.289 1010 T C 0.973 175.742 174.700 0.114 0.000 1.082 1010 T CA -0.101 62.082 62.100 0.138 0.000 1.009 1010 T CB 1.845 70.853 68.868 0.233 0.000 1.234 1010 T HN 0.346 nan 8.240 nan 0.000 0.526 1011 S N 0.545 116.293 115.700 0.080 0.000 2.400 1011 S HA -0.062 4.408 4.470 -0.000 0.000 0.232 1011 S C 1.845 176.450 174.600 0.008 0.000 1.025 1011 S CA 0.948 59.167 58.200 0.031 0.000 0.993 1011 S CB -0.950 62.252 63.200 0.003 0.000 0.808 1011 S HN 0.639 nan 8.310 nan 0.000 0.478 1012 L N 0.844 122.083 121.223 0.027 0.000 2.554 1012 L HA 0.119 4.459 4.340 -0.000 0.000 0.226 1012 L C 2.765 179.685 176.870 0.083 0.000 1.137 1012 L CA 0.620 55.422 54.840 -0.063 0.000 0.863 1012 L CB -0.617 41.336 42.059 -0.176 0.000 0.985 1012 L HN 0.364 nan 8.230 nan 0.000 0.451 1013 Q N 0.634 120.539 119.800 0.176 0.000 2.173 1013 Q HA -0.262 4.078 4.340 -0.000 0.000 0.208 1013 Q C 2.140 178.189 176.000 0.081 0.000 0.989 1013 Q CA 1.772 57.686 55.803 0.185 0.000 0.872 1013 Q CB 0.082 28.927 28.738 0.177 0.000 0.909 1013 Q HN 0.384 nan 8.270 nan 0.000 0.420 1014 Q N -0.600 119.210 119.800 0.017 0.000 2.302 1014 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 1014 Q C 1.724 177.682 176.000 -0.071 0.000 0.936 1014 Q CA 1.239 57.030 55.803 -0.021 0.000 0.886 1014 Q CB 0.148 28.876 28.738 -0.018 0.000 0.986 1014 Q HN 0.480 nan 8.270 nan 0.000 0.487 1015 E N 0.020 120.135 120.200 -0.143 0.000 2.072 1015 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 1015 E C 1.288 177.759 176.600 -0.216 0.000 0.982 1015 E CA 1.147 57.404 56.400 -0.239 0.000 0.803 1015 E CB -0.173 29.280 29.700 -0.412 0.000 0.755 1015 E HN 0.251 nan 8.360 nan 0.000 0.453 1016 Y N 0.892 121.157 120.300 -0.058 0.000 2.373 1016 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 1016 Y C 2.014 177.857 175.900 -0.094 0.000 1.129 1016 Y CA 0.951 59.016 58.100 -0.059 0.000 1.226 1016 Y CB -0.044 38.402 38.460 -0.024 0.000 1.000 1016 Y HN 0.024 nan 8.280 nan 0.000 0.549 1017 K N 0.084 120.485 120.400 0.001 0.000 2.103 1017 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 1017 K C 1.969 178.531 176.600 -0.064 0.000 1.052 1017 K CA 0.915 57.142 56.287 -0.101 0.000 0.945 1017 K CB -0.012 32.413 32.500 -0.126 0.000 0.722 1017 K HN 0.245 nan 8.250 nan 0.000 0.443 1018 K N 0.979 121.347 120.400 -0.052 0.000 2.057 1018 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 1018 K C 2.092 178.673 176.600 -0.032 0.000 1.050 1018 K CA 1.322 57.580 56.287 -0.049 0.000 0.935 1018 K CB -0.028 32.435 32.500 -0.063 0.000 0.715 1018 K HN 0.295 nan 8.250 nan 0.000 0.439 1019 Q N 0.226 120.019 119.800 -0.011 0.000 2.172 1019 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 1019 Q C 2.160 178.170 176.000 0.018 0.000 0.964 1019 Q CA 0.936 56.749 55.803 0.016 0.000 0.855 1019 Q CB -0.161 28.615 28.738 0.063 0.000 0.918 1019 Q HN 0.312 nan 8.270 nan 0.000 0.444 1020 M N 0.530 120.132 119.600 0.003 0.000 2.082 1020 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 1020 M C 2.150 178.448 176.300 -0.004 0.000 1.069 1020 M CA 1.639 56.931 55.300 -0.014 0.000 1.102 1020 M CB -0.431 32.128 32.600 -0.069 0.000 1.336 1020 M HN 0.234 nan 8.290 nan 0.000 0.404 1021 L N -0.892 120.324 121.223 -0.011 0.000 2.042 1021 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 1021 L C 2.555 179.447 176.870 0.036 0.000 1.076 1021 L CA 1.374 56.219 54.840 0.009 0.000 0.749 1021 L CB -1.100 40.955 42.059 -0.006 0.000 0.893 1021 L HN 0.338 nan 8.230 nan 0.000 0.432 1022 T N -0.126 114.436 114.554 0.013 0.000 2.684 1022 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 1022 T C 1.974 176.712 174.700 0.062 0.000 1.036 1022 T CA 1.574 63.686 62.100 0.020 0.000 1.148 1022 T CB -0.217 68.648 68.868 -0.006 0.000 0.863 1022 T HN 0.478 nan 8.240 nan 0.000 0.436 1023 A N 1.098 123.944 122.820 0.043 0.000 1.902 1023 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 1023 A C 2.577 180.189 177.584 0.047 0.000 1.181 1023 A CA 1.869 53.931 52.037 0.041 0.000 0.623 1023 A CB -0.967 18.049 19.000 0.027 0.000 0.818 1023 A HN 0.520 nan 8.150 nan 0.000 0.443 1024 A N -1.583 121.266 122.820 0.049 0.000 1.968 1024 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 1024 A C 2.107 179.717 177.584 0.043 0.000 1.169 1024 A CA 1.537 53.595 52.037 0.035 0.000 0.638 1024 A CB -0.842 18.175 19.000 0.029 0.000 0.812 1024 A HN 0.722 nan 8.150 nan 0.000 0.446 1025 H N 0.424 119.487 119.070 -0.012 0.000 2.321 1025 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 1025 H C 2.305 177.626 175.328 -0.012 0.000 1.087 1025 H CA 1.843 57.883 56.048 -0.013 0.000 1.319 1025 H CB -0.318 29.436 29.762 -0.013 0.000 1.379 1025 H HN 0.386 nan 8.280 nan 0.000 0.501 1026 A N 1.572 124.478 122.820 0.144 0.000 1.917 1026 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 1026 A C 2.567 180.144 177.584 -0.011 0.000 1.182 1026 A CA 1.619 53.700 52.037 0.072 0.000 0.633 1026 A CB -0.925 18.114 19.000 0.066 0.000 0.819 1026 A HN 0.426 nan 8.150 nan 0.000 0.448 1027 L N -0.153 121.061 121.223 -0.015 0.000 1.989 1027 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 1027 L C 2.707 179.536 176.870 -0.068 0.000 1.071 1027 L CA 2.406 57.227 54.840 -0.031 0.000 0.749 1027 L CB -1.265 40.782 42.059 -0.019 0.000 0.890 1027 L HN 0.373 nan 8.230 nan 0.000 0.431 1028 A N -1.387 121.366 122.820 -0.110 0.000 1.902 1028 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 1028 A C 2.335 179.824 177.584 -0.159 0.000 1.181 1028 A CA 1.926 53.877 52.037 -0.143 0.000 0.623 1028 A CB -1.058 17.828 19.000 -0.190 0.000 0.818 1028 A HN 0.316 nan 8.150 nan 0.000 0.443 1029 V N 0.499 120.294 119.914 -0.199 0.000 2.343 1029 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 1029 V C 2.087 178.130 176.094 -0.085 0.000 1.051 1029 V CA 2.363 64.569 62.300 -0.158 0.000 1.036 1029 V CB -0.656 31.092 31.823 -0.125 0.000 0.654 1029 V HN 0.511 nan 8.190 nan 0.000 0.451 1030 D N 0.096 120.457 120.400 -0.064 0.000 2.183 1030 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 1030 D C 2.201 178.473 176.300 -0.046 0.000 0.969 1030 D CA 1.365 55.341 54.000 -0.040 0.000 0.842 1030 D CB -0.246 40.539 40.800 -0.024 0.000 0.957 1030 D HN 0.421 nan 8.370 nan 0.000 0.484 1031 A N 1.069 123.854 122.820 -0.059 0.000 1.933 1031 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 1031 A C 2.034 179.573 177.584 -0.075 0.000 1.175 1031 A CA 1.399 53.399 52.037 -0.062 0.000 0.628 1031 A CB -0.324 18.636 19.000 -0.067 0.000 0.814 1031 A HN 0.146 nan 8.150 nan 0.000 0.444 1032 K N -0.268 120.080 120.400 -0.087 0.000 2.155 1032 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 1032 K C 1.512 178.075 176.600 -0.063 0.000 1.052 1032 K CA 1.046 57.277 56.287 -0.094 0.000 0.948 1032 K CB -0.126 32.313 32.500 -0.101 0.000 0.728 1032 K HN 0.368 nan 8.250 nan 0.000 0.448 1033 N N 1.135 119.807 118.700 -0.047 0.000 2.309 1033 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 1033 N C 1.696 177.193 175.510 -0.021 0.000 1.018 1033 N CA 0.733 53.766 53.050 -0.028 0.000 0.876 1033 N CB -0.067 38.408 38.487 -0.019 0.000 0.972 1033 N HN 0.093 nan 8.380 nan 0.000 0.434 1034 L N 0.971 122.178 121.223 -0.027 0.000 2.056 1034 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 1034 L C 2.052 178.914 176.870 -0.015 0.000 1.078 1034 L CA 1.171 56.000 54.840 -0.019 0.000 0.749 1034 L CB -0.916 41.129 42.059 -0.024 0.000 0.901 1034 L HN 0.043 nan 8.230 nan 0.000 0.433 1035 L N -0.252 120.955 121.223 -0.028 0.000 2.042 1035 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 1035 L C 1.994 178.867 176.870 0.004 0.000 1.076 1035 L CA 1.991 56.821 54.840 -0.017 0.000 0.749 1035 L CB -0.990 41.031 42.059 -0.064 0.000 0.893 1035 L HN 0.319 nan 8.230 nan 0.000 0.432 1036 D N -1.070 119.328 120.400 -0.004 0.000 2.178 1036 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 1036 D C 2.262 178.571 176.300 0.015 0.000 0.974 1036 D CA 1.382 55.388 54.000 0.010 0.000 0.841 1036 D CB 0.024 40.826 40.800 0.003 0.000 0.953 1036 D HN 0.307 nan 8.370 nan 0.000 0.478 1037 V N 1.014 120.934 119.914 0.010 0.000 2.273 1037 V HA -0.141 3.979 4.120 -0.000 0.000 0.242 1037 V C 2.511 178.617 176.094 0.021 0.000 1.035 1037 V CA 0.753 63.061 62.300 0.015 0.000 1.013 1037 V CB -0.278 31.551 31.823 0.011 0.000 0.652 1037 V HN 0.154 nan 8.190 nan 0.000 0.452 1038 I N 0.586 121.167 120.570 0.018 0.000 2.367 1038 I HA -0.316 3.854 4.170 -0.000 0.000 0.256 1038 I C 2.056 178.192 176.117 0.031 0.000 1.132 1038 I CA 1.567 62.881 61.300 0.022 0.000 1.397 1038 I CB -0.421 37.590 38.000 0.018 0.000 1.074 1038 I HN 0.389 nan 8.210 nan 0.000 0.435 1039 D N -0.029 120.391 120.400 0.035 0.000 2.149 1039 D HA -0.121 4.519 4.640 -0.000 0.000 0.206 1039 D C 2.234 178.553 176.300 0.032 0.000 0.967 1039 D CA 0.752 54.776 54.000 0.041 0.000 0.848 1039 D CB -0.194 40.637 40.800 0.052 0.000 0.998 1039 D HN 0.134 nan 8.370 nan 0.000 0.474 1040 Q N 0.403 120.219 119.800 0.028 0.000 2.234 1040 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 1040 Q C 1.851 177.866 176.000 0.025 0.000 0.980 1040 Q CA 1.009 56.826 55.803 0.024 0.000 0.869 1040 Q CB -0.354 28.397 28.738 0.021 0.000 0.912 1040 Q HN 0.270 nan 8.270 nan 0.000 0.436 1041 A N 0.412 123.250 122.820 0.030 0.000 1.843 1041 A HA -0.131 4.189 4.320 -0.000 0.000 0.213 1041 A C 2.094 179.698 177.584 0.034 0.000 1.202 1041 A CA 1.068 53.127 52.037 0.037 0.000 0.607 1041 A CB -0.415 18.612 19.000 0.046 0.000 0.847 1041 A HN 0.292 nan 8.150 nan 0.000 0.445 1042 R N -0.326 120.193 120.500 0.031 0.000 2.133 1042 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 1042 R C 1.833 178.146 176.300 0.021 0.000 1.151 1042 R CA 1.670 57.785 56.100 0.026 0.000 0.971 1042 R CB -0.539 29.775 30.300 0.024 0.000 0.866 1042 R HN 0.507 nan 8.270 nan 0.000 0.447 1043 L N 0.019 121.254 121.223 0.020 0.000 2.341 1043 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 1043 L C 2.417 179.295 176.870 0.014 0.000 1.115 1043 L CA 0.796 55.645 54.840 0.015 0.000 0.820 1043 L CB -0.225 41.843 42.059 0.015 0.000 0.944 1043 L HN 0.145 nan 8.230 nan 0.000 0.452 1044 K N 0.119 120.530 120.400 0.017 0.000 2.025 1044 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 1044 K C 2.152 178.761 176.600 0.015 0.000 1.049 1044 K CA 1.423 57.719 56.287 0.015 0.000 0.933 1044 K CB -0.021 32.489 32.500 0.017 0.000 0.714 1044 K HN 0.056 nan 8.250 nan 0.000 0.438 1045 M N 1.020 120.632 119.600 0.020 0.000 2.149 1045 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 1045 M C 1.512 177.820 176.300 0.014 0.000 1.064 1045 M CA 1.590 56.902 55.300 0.020 0.000 1.102 1045 M CB -0.039 32.576 32.600 0.026 0.000 1.369 1045 M HN 0.102 nan 8.290 nan 0.000 0.408 1046 L N -0.365 120.865 121.223 0.012 0.000 2.554 1046 L HA 0.241 4.581 4.340 -0.000 0.000 0.226 1046 L C 1.178 178.052 176.870 0.007 0.000 1.137 1046 L CA 0.023 54.869 54.840 0.009 0.000 0.863 1046 L CB -1.358 40.706 42.059 0.007 0.000 0.985 1046 L HN 0.621 nan 8.230 nan 0.000 0.451 1047 G N 0.000 108.804 108.800 0.007 0.000 5.446 1047 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G CA 0.000 45.103 45.100 0.006 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925