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 1k04_1_A DATA FIRST_RESID 908 DATA SEQUENCE EISPPPTANL DRSNDKVYEN VTGLVKAVIE MSSKIQPAPP EEYVPMVKEV DATA SEQUENCE GLALRTLLAT VDETIPLLPA STHREIEMAQ KLLNSDLGEL INKMKLAQQY DATA SEQUENCE VMTSLQQEYK KQMLTAAHAL AVDAKNLLDV IDQARLKMLG QT 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 908 E HA 0.000 nan 4.350 nan 0.000 0.291 908 E C 0.000 176.597 176.600 -0.006 0.000 1.382 908 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 908 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 909 I N 2.678 123.246 120.570 -0.004 0.000 2.371 909 I HA 0.560 4.730 4.170 0.001 0.000 0.290 909 I C -0.794 175.322 176.117 -0.002 0.000 1.028 909 I CA 0.158 61.457 61.300 -0.003 0.000 1.345 909 I CB 0.290 38.289 38.000 -0.002 0.000 1.407 909 I HN 0.604 nan 8.210 nan 0.000 0.501 910 S N 6.458 122.157 115.700 -0.002 0.000 2.569 910 S HA 0.733 5.203 4.470 0.001 0.000 0.280 910 S C -2.516 172.087 174.600 0.004 0.000 1.111 910 S CA -1.183 57.017 58.200 0.000 0.000 0.887 910 S CB 1.312 64.511 63.200 -0.002 0.000 1.095 910 S HN 0.483 nan 8.310 nan 0.000 0.476 911 P HA 0.410 nan 4.420 nan 0.000 0.271 911 P C -2.552 174.759 177.300 0.018 0.000 1.233 911 P CA -0.816 62.291 63.100 0.012 0.000 0.789 911 P CB -0.859 30.849 31.700 0.013 0.000 0.951 912 P HA 0.178 nan 4.420 nan 0.000 0.269 912 P C -2.261 175.071 177.300 0.054 0.000 1.215 912 P CA -0.714 62.410 63.100 0.040 0.000 0.780 912 P CB -0.963 30.763 31.700 0.043 0.000 0.898 913 P HA -0.012 nan 4.420 nan 0.000 0.266 913 P C -0.007 177.350 177.300 0.096 0.000 1.193 913 P CA 0.067 63.235 63.100 0.114 0.000 0.770 913 P CB 0.053 31.898 31.700 0.242 0.000 0.836 914 T N 1.334 115.932 114.554 0.073 0.000 2.939 914 T HA 0.094 4.445 4.350 0.001 0.000 0.312 914 T C 1.250 175.971 174.700 0.034 0.000 1.064 914 T CA 0.486 62.614 62.100 0.046 0.000 1.136 914 T CB -0.081 68.808 68.868 0.036 0.000 1.035 914 T HN 0.417 nan 8.240 nan 0.000 0.538 915 A N 4.600 127.430 122.820 0.018 0.000 2.275 915 A HA 0.173 4.493 4.320 0.001 0.000 0.212 915 A C 1.821 179.400 177.584 -0.007 0.000 1.201 915 A CA -0.042 51.996 52.037 0.001 0.000 0.843 915 A CB -0.002 18.999 19.000 0.002 0.000 0.873 915 A HN 0.848 nan 8.150 nan 0.000 0.492 916 N N 0.029 118.729 118.700 -0.000 0.000 2.383 916 N HA 0.165 4.905 4.740 0.001 0.000 0.192 916 N C -0.381 175.124 175.510 -0.007 0.000 1.141 916 N CA 0.467 53.515 53.050 -0.003 0.000 0.851 916 N CB 0.322 38.810 38.487 0.002 0.000 0.976 916 N HN 0.416 nan 8.380 nan 0.000 0.465 917 L N 0.344 121.559 121.223 -0.013 0.000 2.365 917 L HA 0.286 4.627 4.340 0.001 0.000 0.273 917 L C -0.310 176.533 176.870 -0.046 0.000 1.000 917 L CA -1.076 53.752 54.840 -0.019 0.000 0.819 917 L CB 2.318 44.374 42.059 -0.005 0.000 1.284 917 L HN -0.163 nan 8.230 nan 0.000 0.418 918 D N 1.775 122.148 120.400 -0.045 0.000 2.351 918 D HA 0.133 4.773 4.640 0.001 0.000 0.251 918 D C 0.607 176.852 176.300 -0.091 0.000 1.137 918 D CA -0.074 53.889 54.000 -0.063 0.000 0.879 918 D CB 0.965 41.739 40.800 -0.044 0.000 1.181 918 D HN 0.273 nan 8.370 nan 0.000 0.448 919 R N 2.134 122.549 120.500 -0.143 0.000 2.397 919 R HA 0.036 4.376 4.340 0.001 0.000 0.241 919 R C 1.896 178.115 176.300 -0.135 0.000 0.914 919 R CA 0.404 56.380 56.100 -0.207 0.000 1.071 919 R CB -0.722 29.315 30.300 -0.439 0.000 1.116 919 R HN 0.586 nan 8.270 nan 0.000 0.524 920 S N 1.616 117.262 115.700 -0.091 0.000 2.392 920 S HA -0.135 4.335 4.470 0.001 0.000 0.232 920 S C 1.045 175.622 174.600 -0.037 0.000 1.041 920 S CA 1.264 59.429 58.200 -0.058 0.000 1.026 920 S CB -0.144 63.031 63.200 -0.041 0.000 0.845 920 S HN 0.238 nan 8.310 nan 0.000 0.465 921 N N 1.180 119.861 118.700 -0.031 0.000 2.433 921 N HA 0.195 4.935 4.740 0.001 0.000 0.270 921 N C -1.421 174.088 175.510 -0.001 0.000 1.354 921 N CA -0.114 52.929 53.050 -0.012 0.000 0.889 921 N CB 0.611 39.093 38.487 -0.008 0.000 1.285 921 N HN 0.358 nan 8.380 nan 0.000 0.503 922 D N 1.403 121.800 120.400 -0.005 0.000 2.422 922 D HA 0.114 4.755 4.640 0.001 0.000 0.227 922 D C 1.048 177.392 176.300 0.072 0.000 1.190 922 D CA -0.103 53.914 54.000 0.029 0.000 0.905 922 D CB 0.778 41.588 40.800 0.016 0.000 1.034 922 D HN -0.211 nan 8.370 nan 0.000 0.507 923 K N 2.316 122.749 120.400 0.056 0.000 2.211 923 K HA -0.026 4.295 4.320 0.001 0.000 0.203 923 K C 1.690 178.332 176.600 0.069 0.000 1.050 923 K CA 0.425 56.747 56.287 0.057 0.000 0.945 923 K CB 0.045 32.566 32.500 0.035 0.000 0.732 923 K HN 0.306 nan 8.250 nan 0.000 0.451 924 V N 0.262 120.223 119.914 0.077 0.000 2.307 924 V HA -0.240 3.880 4.120 0.001 0.000 0.245 924 V C 2.115 178.261 176.094 0.086 0.000 1.045 924 V CA 1.512 63.851 62.300 0.066 0.000 1.024 924 V CB -0.600 31.259 31.823 0.061 0.000 0.651 924 V HN 0.181 nan 8.190 nan 0.000 0.449 925 Y N 1.079 121.380 120.300 0.001 0.000 2.181 925 Y HA -0.265 4.285 4.550 0.001 0.000 0.288 925 Y C 2.714 178.615 175.900 0.002 0.000 1.146 925 Y CA 2.314 60.415 58.100 0.002 0.000 1.164 925 Y CB -0.148 38.313 38.460 0.001 0.000 0.982 925 Y HN 0.388 nan 8.280 nan 0.000 0.515 926 E N -0.321 120.026 120.200 0.245 0.000 2.051 926 E HA -0.242 4.108 4.350 0.001 0.000 0.192 926 E C 1.745 178.378 176.600 0.056 0.000 0.991 926 E CA 1.524 58.014 56.400 0.150 0.000 0.799 926 E CB -0.169 29.595 29.700 0.106 0.000 0.748 926 E HN 0.489 nan 8.360 nan 0.000 0.449 927 N N 0.376 119.098 118.700 0.037 0.000 2.188 927 N HA -0.128 4.613 4.740 0.001 0.000 0.184 927 N C 1.942 177.437 175.510 -0.025 0.000 1.018 927 N CA 1.083 54.137 53.050 0.007 0.000 0.858 927 N CB -0.390 38.103 38.487 0.010 0.000 0.989 927 N HN 0.068 nan 8.380 nan 0.000 0.426 928 V N 1.187 121.066 119.914 -0.059 0.000 2.295 928 V HA -0.224 3.896 4.120 0.001 0.000 0.246 928 V C 2.232 178.258 176.094 -0.113 0.000 1.049 928 V CA 1.812 64.051 62.300 -0.102 0.000 1.024 928 V CB -0.971 30.749 31.823 -0.171 0.000 0.648 928 V HN 0.339 nan 8.190 nan 0.000 0.447 929 T N 0.265 114.738 114.554 -0.135 0.000 2.635 929 T HA -0.178 4.172 4.350 0.001 0.000 0.267 929 T C 1.894 176.570 174.700 -0.040 0.000 1.040 929 T CA 1.785 63.828 62.100 -0.096 0.000 1.156 929 T CB -0.801 68.044 68.868 -0.038 0.000 0.863 929 T HN 0.639 nan 8.240 nan 0.000 0.430 930 G N 1.428 110.217 108.800 -0.019 0.000 2.491 930 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 930 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 930 G C 1.538 176.430 174.900 -0.014 0.000 1.180 930 G CA 1.098 46.193 45.100 -0.007 0.000 0.774 930 G HN 0.446 nan 8.290 nan 0.000 0.562 931 L N 0.784 121.995 121.223 -0.021 0.000 2.083 931 L HA -0.002 4.339 4.340 0.001 0.000 0.209 931 L C 2.854 179.710 176.870 -0.024 0.000 1.083 931 L CA 1.452 56.279 54.840 -0.021 0.000 0.752 931 L CB -0.451 41.594 42.059 -0.024 0.000 0.899 931 L HN 0.084 nan 8.230 nan 0.000 0.433 932 V N -0.373 119.520 119.914 -0.035 0.000 2.427 932 V HA -0.259 3.861 4.120 0.001 0.000 0.248 932 V C 2.573 178.655 176.094 -0.021 0.000 1.051 932 V CA 1.898 64.178 62.300 -0.033 0.000 1.048 932 V CB -0.667 31.127 31.823 -0.050 0.000 0.666 932 V HN 0.458 nan 8.190 nan 0.000 0.456 933 K N 0.300 120.690 120.400 -0.017 0.000 2.057 933 K HA -0.075 4.245 4.320 0.001 0.000 0.206 933 K C 2.317 178.914 176.600 -0.004 0.000 1.050 933 K CA 1.385 57.668 56.287 -0.007 0.000 0.935 933 K CB -0.383 32.116 32.500 -0.003 0.000 0.715 933 K HN 0.459 nan 8.250 nan 0.000 0.439 934 A N 1.006 123.823 122.820 -0.005 0.000 1.933 934 A HA -0.110 4.210 4.320 0.001 0.000 0.218 934 A C 2.327 179.910 177.584 -0.003 0.000 1.175 934 A CA 1.277 53.312 52.037 -0.002 0.000 0.628 934 A CB -0.515 18.483 19.000 -0.003 0.000 0.814 934 A HN 0.067 nan 8.150 nan 0.000 0.444 935 V N 0.070 119.981 119.914 -0.006 0.000 2.379 935 V HA -0.222 3.898 4.120 0.001 0.000 0.245 935 V C 2.400 178.493 176.094 -0.002 0.000 1.044 935 V CA 1.867 64.164 62.300 -0.005 0.000 1.036 935 V CB -0.551 31.266 31.823 -0.009 0.000 0.664 935 V HN 0.575 nan 8.190 nan 0.000 0.453 936 I N 0.066 120.634 120.570 -0.003 0.000 2.226 936 I HA -0.271 3.899 4.170 0.001 0.000 0.245 936 I C 2.578 178.698 176.117 0.004 0.000 1.100 936 I CA 2.004 63.304 61.300 0.000 0.000 1.374 936 I CB -0.299 37.700 38.000 -0.001 0.000 1.057 936 I HN 0.430 nan 8.210 nan 0.000 0.413 937 E N 1.172 121.374 120.200 0.004 0.000 2.077 937 E HA -0.284 4.066 4.350 0.001 0.000 0.193 937 E C 2.356 178.961 176.600 0.008 0.000 0.989 937 E CA 1.273 57.677 56.400 0.007 0.000 0.800 937 E CB -0.093 29.611 29.700 0.007 0.000 0.746 937 E HN 0.393 nan 8.360 nan 0.000 0.452 938 M N 0.726 120.329 119.600 0.005 0.000 2.117 938 M HA -0.175 4.305 4.480 0.001 0.000 0.262 938 M C 2.308 178.612 176.300 0.007 0.000 1.065 938 M CA 2.238 57.542 55.300 0.006 0.000 1.114 938 M CB -0.180 32.422 32.600 0.003 0.000 1.361 938 M HN 0.218 nan 8.290 nan 0.000 0.408 939 S N -0.265 115.440 115.700 0.007 0.000 2.402 939 S HA -0.116 4.354 4.470 0.001 0.000 0.229 939 S C 1.981 176.589 174.600 0.013 0.000 1.021 939 S CA 1.345 59.550 58.200 0.008 0.000 0.974 939 S CB -0.899 62.304 63.200 0.006 0.000 0.800 939 S HN 0.733 nan 8.310 nan 0.000 0.484 940 S N 1.816 117.525 115.700 0.015 0.000 2.402 940 S HA 0.009 4.479 4.470 0.001 0.000 0.229 940 S C 1.801 176.415 174.600 0.024 0.000 1.021 940 S CA 0.727 58.939 58.200 0.021 0.000 0.974 940 S CB -0.418 62.795 63.200 0.021 0.000 0.800 940 S HN 0.625 nan 8.310 nan 0.000 0.484 941 K N 0.709 121.120 120.400 0.019 0.000 2.044 941 K HA 0.248 4.568 4.320 0.001 0.000 0.204 941 K C 2.088 178.698 176.600 0.018 0.000 1.049 941 K CA 1.318 57.616 56.287 0.019 0.000 0.945 941 K CB -0.319 32.189 32.500 0.014 0.000 0.724 941 K HN 0.375 nan 8.250 nan 0.000 0.440 942 I N 1.040 121.619 120.570 0.015 0.000 2.286 942 I HA -0.200 3.970 4.170 0.001 0.000 0.248 942 I C 0.991 177.118 176.117 0.017 0.000 1.115 942 I CA 0.860 62.169 61.300 0.014 0.000 1.392 942 I CB -0.049 37.957 38.000 0.010 0.000 1.065 942 I HN 0.203 nan 8.210 nan 0.000 0.418 943 Q N 1.260 121.072 119.800 0.020 0.000 2.260 943 Q HA 0.308 4.649 4.340 0.001 0.000 0.242 943 Q C -2.185 173.836 176.000 0.035 0.000 0.932 943 Q CA -1.776 54.041 55.803 0.023 0.000 0.891 943 Q CB 0.586 29.336 28.738 0.020 0.000 1.222 943 Q HN 0.024 nan 8.270 nan 0.000 0.453 944 P HA 0.224 nan 4.420 nan 0.000 0.292 944 P C -1.140 176.203 177.300 0.073 0.000 1.326 944 P CA -0.265 62.872 63.100 0.062 0.000 0.787 944 P CB 0.796 32.530 31.700 0.057 0.000 0.903 945 A N 6.288 129.172 122.820 0.108 0.000 2.540 945 A HA 0.286 4.606 4.320 0.001 0.000 0.239 945 A C -1.975 175.646 177.584 0.062 0.000 1.061 945 A CA -0.793 51.308 52.037 0.107 0.000 0.758 945 A CB -1.046 18.054 19.000 0.166 0.000 0.991 945 A HN 0.394 nan 8.150 nan 0.000 0.502 946 P HA 0.145 nan 4.420 nan 0.000 0.268 946 P C -1.964 175.107 177.300 -0.382 0.000 1.204 946 P CA -0.962 62.056 63.100 -0.136 0.000 0.768 946 P CB 0.222 31.869 31.700 -0.089 0.000 0.842 947 P HA -0.218 nan 4.420 nan 0.000 0.219 947 P C 0.775 177.632 177.300 -0.738 0.000 1.144 947 P CA 1.479 63.890 63.100 -1.149 0.000 0.806 947 P CB 0.001 31.381 31.700 -0.533 0.000 0.771 948 E N -0.907 119.085 120.200 -0.348 0.000 2.358 948 E HA -0.100 4.251 4.350 0.001 0.000 0.195 948 E C 1.665 178.214 176.600 -0.086 0.000 1.010 948 E CA 0.576 56.877 56.400 -0.165 0.000 0.856 948 E CB -0.366 29.274 29.700 -0.100 0.000 0.795 948 E HN 0.420 nan 8.360 nan 0.000 0.504 949 E N -0.417 119.733 120.200 -0.085 0.000 2.371 949 E HA -0.106 4.244 4.350 0.001 0.000 0.194 949 E C 1.021 177.731 176.600 0.183 0.000 1.012 949 E CA 0.170 56.598 56.400 0.046 0.000 0.860 949 E CB 0.078 29.818 29.700 0.067 0.000 0.811 949 E HN 0.304 nan 8.360 nan 0.000 0.502 950 Y N 0.717 121.025 120.300 0.014 0.000 2.040 950 Y HA -0.288 4.262 4.550 0.001 0.000 0.275 950 Y C 2.457 178.365 175.900 0.013 0.000 1.171 950 Y CA 0.586 58.696 58.100 0.016 0.000 1.123 950 Y CB -1.274 37.198 38.460 0.021 0.000 0.963 950 Y HN -0.106 nan 8.280 nan 0.000 0.493 951 V N 1.707 121.734 119.914 0.188 0.000 2.220 951 V HA -0.295 3.826 4.120 0.001 0.000 0.250 951 V C 0.014 176.151 176.094 0.072 0.000 1.056 951 V CA 2.904 65.264 62.300 0.100 0.000 1.016 951 V CB -2.218 29.643 31.823 0.062 0.000 0.639 951 V HN 0.286 nan 8.190 nan 0.000 0.446 952 P HA -0.180 nan 4.420 nan 0.000 0.218 952 P C 1.832 179.160 177.300 0.047 0.000 1.148 952 P CA 1.800 64.927 63.100 0.046 0.000 0.822 952 P CB -0.107 31.617 31.700 0.039 0.000 0.784 953 M N -0.831 118.808 119.600 0.065 0.000 2.132 953 M HA -0.083 4.397 4.480 0.001 0.000 0.263 953 M C 2.190 178.508 176.300 0.031 0.000 1.065 953 M CA 1.387 56.718 55.300 0.050 0.000 1.122 953 M CB -0.780 31.859 32.600 0.065 0.000 1.365 953 M HN -0.231 nan 8.290 nan 0.000 0.411 954 V N 0.638 120.574 119.914 0.036 0.000 2.626 954 V HA -0.229 3.891 4.120 0.001 0.000 0.252 954 V C 2.108 178.212 176.094 0.017 0.000 1.067 954 V CA 1.588 63.899 62.300 0.019 0.000 1.081 954 V CB -0.656 31.182 31.823 0.025 0.000 0.686 954 V HN 0.443 nan 8.190 nan 0.000 0.468 955 K N -0.594 119.820 120.400 0.023 0.000 2.155 955 K HA -0.108 4.213 4.320 0.001 0.000 0.203 955 K C 2.183 178.791 176.600 0.012 0.000 1.052 955 K CA 0.838 57.136 56.287 0.017 0.000 0.948 955 K CB -0.077 32.434 32.500 0.019 0.000 0.728 955 K HN 0.358 nan 8.250 nan 0.000 0.448 956 E N 0.634 120.843 120.200 0.014 0.000 2.106 956 E HA -0.125 4.226 4.350 0.001 0.000 0.192 956 E C 2.045 178.648 176.600 0.005 0.000 0.984 956 E CA 0.907 57.313 56.400 0.010 0.000 0.806 956 E CB 0.002 29.709 29.700 0.012 0.000 0.750 956 E HN 0.044 nan 8.360 nan 0.000 0.458 957 V N 0.369 120.286 119.914 0.004 0.000 2.548 957 V HA -0.130 3.990 4.120 0.001 0.000 0.249 957 V C 2.300 178.393 176.094 -0.002 0.000 1.055 957 V CA 1.747 64.046 62.300 -0.001 0.000 1.065 957 V CB -0.668 31.152 31.823 -0.004 0.000 0.681 957 V HN 0.285 nan 8.190 nan 0.000 0.462 958 G N -0.195 108.606 108.800 0.001 0.000 2.408 958 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 958 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 958 G C 1.532 176.431 174.900 -0.000 0.000 1.156 958 G CA 0.825 45.925 45.100 0.000 0.000 0.793 958 G HN 0.432 nan 8.290 nan 0.000 0.535 959 L N 1.502 122.726 121.223 0.001 0.000 2.056 959 L HA 0.218 4.558 4.340 0.001 0.000 0.207 959 L C 2.969 179.838 176.870 -0.002 0.000 1.078 959 L CA 2.099 56.939 54.840 0.000 0.000 0.749 959 L CB -0.777 41.283 42.059 0.002 0.000 0.901 959 L HN 0.209 nan 8.230 nan 0.000 0.433 960 A N -0.546 122.272 122.820 -0.002 0.000 1.902 960 A HA -0.203 4.117 4.320 0.001 0.000 0.217 960 A C 2.251 179.831 177.584 -0.007 0.000 1.181 960 A CA 1.939 53.973 52.037 -0.005 0.000 0.623 960 A CB -1.030 17.967 19.000 -0.005 0.000 0.818 960 A HN 0.503 nan 8.150 nan 0.000 0.443 961 L N 0.786 122.005 121.223 -0.007 0.000 2.017 961 L HA -0.171 4.169 4.340 0.001 0.000 0.208 961 L C 2.579 179.444 176.870 -0.009 0.000 1.073 961 L CA 2.496 57.331 54.840 -0.009 0.000 0.745 961 L CB -0.544 41.510 42.059 -0.009 0.000 0.894 961 L HN 0.542 nan 8.230 nan 0.000 0.432 962 R N -2.283 118.213 120.500 -0.007 0.000 2.148 962 R HA -0.018 4.323 4.340 0.001 0.000 0.223 962 R C 1.852 178.147 176.300 -0.008 0.000 1.088 962 R CA 1.403 57.498 56.100 -0.007 0.000 0.985 962 R CB -1.350 28.947 30.300 -0.005 0.000 0.880 962 R HN 0.256 nan 8.270 nan 0.000 0.451 963 T N 2.136 116.686 114.554 -0.007 0.000 2.788 963 T HA -0.088 4.263 4.350 0.001 0.000 0.268 963 T C 1.710 176.405 174.700 -0.010 0.000 1.044 963 T CA 1.241 63.336 62.100 -0.008 0.000 1.139 963 T CB -0.138 68.726 68.868 -0.006 0.000 0.867 963 T HN 0.143 nan 8.240 nan 0.000 0.454 964 L N 0.843 122.059 121.223 -0.011 0.000 2.056 964 L HA 0.123 4.464 4.340 0.001 0.000 0.207 964 L C 2.074 178.934 176.870 -0.016 0.000 1.078 964 L CA 1.556 56.388 54.840 -0.014 0.000 0.749 964 L CB -0.628 41.422 42.059 -0.014 0.000 0.901 964 L HN 0.226 nan 8.230 nan 0.000 0.433 965 L N -0.539 120.675 121.223 -0.015 0.000 2.093 965 L HA -0.127 4.214 4.340 0.001 0.000 0.208 965 L C 2.682 179.541 176.870 -0.019 0.000 1.085 965 L CA 1.000 55.829 54.840 -0.017 0.000 0.755 965 L CB -0.968 41.082 42.059 -0.014 0.000 0.904 965 L HN 0.398 nan 8.230 nan 0.000 0.435 966 A N -0.217 122.594 122.820 -0.016 0.000 1.877 966 A HA -0.193 4.127 4.320 0.001 0.000 0.216 966 A C 2.370 179.943 177.584 -0.019 0.000 1.186 966 A CA 2.304 54.332 52.037 -0.016 0.000 0.620 966 A CB -0.943 18.050 19.000 -0.012 0.000 0.822 966 A HN 0.335 nan 8.150 nan 0.000 0.443 967 T N -0.149 114.394 114.554 -0.017 0.000 2.720 967 T HA -0.140 4.210 4.350 0.001 0.000 0.268 967 T C 1.848 176.533 174.700 -0.025 0.000 1.037 967 T CA 1.708 63.797 62.100 -0.019 0.000 1.144 967 T CB -0.443 68.416 68.868 -0.015 0.000 0.864 967 T HN 0.155 nan 8.240 nan 0.000 0.444 968 V N 1.965 121.862 119.914 -0.028 0.000 2.490 968 V HA -0.144 3.976 4.120 0.001 0.000 0.250 968 V C 2.229 178.292 176.094 -0.052 0.000 1.061 968 V CA 1.563 63.840 62.300 -0.038 0.000 1.064 968 V CB -0.541 31.260 31.823 -0.035 0.000 0.670 968 V HN 0.438 nan 8.190 nan 0.000 0.461 969 D N 0.116 120.489 120.400 -0.045 0.000 2.178 969 D HA -0.130 4.510 4.640 0.001 0.000 0.202 969 D C 2.114 178.383 176.300 -0.051 0.000 0.974 969 D CA 1.004 54.972 54.000 -0.052 0.000 0.841 969 D CB -0.134 40.644 40.800 -0.036 0.000 0.953 969 D HN 0.566 nan 8.370 nan 0.000 0.478 970 E N -0.255 119.923 120.200 -0.038 0.000 2.427 970 E HA -0.028 4.322 4.350 0.001 0.000 0.196 970 E C 1.276 177.855 176.600 -0.035 0.000 1.028 970 E CA 0.660 57.042 56.400 -0.030 0.000 0.864 970 E CB 0.181 29.868 29.700 -0.021 0.000 0.813 970 E HN 0.217 nan 8.360 nan 0.000 0.514 971 T N 0.598 115.124 114.554 -0.046 0.000 3.039 971 T HA 0.110 4.460 4.350 0.001 0.000 0.250 971 T C 1.983 176.638 174.700 -0.075 0.000 1.052 971 T CA -0.111 61.961 62.100 -0.045 0.000 1.125 971 T CB 0.111 68.956 68.868 -0.038 0.000 0.908 971 T HN 0.046 nan 8.240 nan 0.000 0.473 972 I N 1.902 122.394 120.570 -0.130 0.000 2.113 972 I HA -0.168 4.002 4.170 0.001 0.000 0.242 972 I C -0.772 175.168 176.117 -0.295 0.000 1.064 972 I CA 1.634 62.767 61.300 -0.279 0.000 1.320 972 I CB -1.172 36.618 38.000 -0.349 0.000 1.028 972 I HN 0.170 nan 8.210 nan 0.000 0.406 973 P HA -0.175 nan 4.420 nan 0.000 0.216 973 P C 1.648 178.978 177.300 0.049 0.000 1.153 973 P CA 1.470 64.562 63.100 -0.013 0.000 0.858 973 P CB -0.040 31.656 31.700 -0.007 0.000 0.789 974 L N -2.253 118.979 121.223 0.016 0.000 2.622 974 L HA 0.010 4.350 4.340 0.001 0.000 0.233 974 L C 0.973 177.876 176.870 0.054 0.000 1.156 974 L CA 0.192 55.050 54.840 0.031 0.000 0.866 974 L CB -0.593 41.473 42.059 0.011 0.000 0.980 974 L HN 0.003 nan 8.230 nan 0.000 0.448 975 L N -1.116 120.164 121.223 0.095 0.000 2.332 975 L HA 0.473 4.813 4.340 0.001 0.000 0.269 975 L C -2.225 174.776 176.870 0.219 0.000 1.016 975 L CA -2.265 52.652 54.840 0.128 0.000 0.809 975 L CB 0.791 42.908 42.059 0.096 0.000 1.280 975 L HN -0.295 nan 8.230 nan 0.000 0.447 976 P HA -0.014 nan 4.420 nan 0.000 0.265 976 P C 0.049 177.292 177.300 -0.094 0.000 1.193 976 P CA 0.103 63.221 63.100 0.029 0.000 0.765 976 P CB 0.815 32.525 31.700 0.017 0.000 0.823 977 A N 3.225 125.868 122.820 -0.295 0.000 1.986 977 A HA -0.210 4.111 4.320 0.001 0.000 0.220 977 A C 2.025 179.384 177.584 -0.374 0.000 1.171 977 A CA 2.273 53.927 52.037 -0.639 0.000 0.640 977 A CB -1.545 17.245 19.000 -0.351 0.000 0.811 977 A HN 0.608 nan 8.150 nan 0.000 0.451 978 S N -0.680 114.928 115.700 -0.154 0.000 2.515 978 S HA -0.099 4.371 4.470 0.001 0.000 0.231 978 S C 1.600 176.198 174.600 -0.003 0.000 0.987 978 S CA 1.556 59.718 58.200 -0.064 0.000 0.936 978 S CB -0.894 62.284 63.200 -0.037 0.000 0.766 978 S HN 0.811 nan 8.310 nan 0.000 0.528 979 T N -1.669 112.915 114.554 0.050 0.000 3.037 979 T HA 0.196 4.546 4.350 0.001 0.000 0.251 979 T C 1.443 176.247 174.700 0.174 0.000 1.079 979 T CA 0.144 62.306 62.100 0.105 0.000 1.067 979 T CB -0.729 68.204 68.868 0.110 0.000 0.948 979 T HN 0.589 nan 8.240 nan 0.000 0.496 980 H N 1.228 120.298 119.070 -0.001 0.000 2.265 980 H HA -0.065 4.491 4.556 -0.000 0.000 0.295 980 H C 2.699 178.026 175.328 -0.001 0.000 1.084 980 H CA 1.410 57.457 56.048 -0.001 0.000 1.261 980 H CB -0.008 29.754 29.762 -0.001 0.000 1.360 980 H HN 0.182 nan 8.280 nan 0.000 0.487 981 R N 0.850 121.433 120.500 0.138 0.000 2.096 981 R HA -0.160 4.181 4.340 0.001 0.000 0.240 981 R C 2.335 178.662 176.300 0.046 0.000 1.139 981 R CA 1.697 57.839 56.100 0.069 0.000 0.952 981 R CB -0.419 29.907 30.300 0.043 0.000 0.854 981 R HN 0.504 nan 8.270 nan 0.000 0.436 982 E N -0.187 120.039 120.200 0.043 0.000 2.072 982 E HA -0.158 4.192 4.350 0.001 0.000 0.191 982 E C 1.846 178.458 176.600 0.021 0.000 0.985 982 E CA 1.261 57.677 56.400 0.027 0.000 0.801 982 E CB -0.066 29.649 29.700 0.025 0.000 0.750 982 E HN 0.321 nan 8.360 nan 0.000 0.452 983 I N 1.061 121.646 120.570 0.024 0.000 2.142 983 I HA -0.266 3.905 4.170 0.001 0.000 0.240 983 I C 2.285 178.400 176.117 -0.004 0.000 1.078 983 I CA 1.469 62.771 61.300 0.003 0.000 1.343 983 I CB -0.384 37.608 38.000 -0.013 0.000 1.046 983 I HN 0.158 nan 8.210 nan 0.000 0.405 984 E N 0.477 120.677 120.200 0.001 0.000 2.130 984 E HA -0.301 4.049 4.350 0.001 0.000 0.196 984 E C 2.168 178.769 176.600 0.002 0.000 0.998 984 E CA 1.520 57.919 56.400 -0.002 0.000 0.806 984 E CB -0.222 29.485 29.700 0.011 0.000 0.738 984 E HN 0.489 nan 8.360 nan 0.000 0.459 985 M N 0.546 120.151 119.600 0.008 0.000 2.175 985 M HA -0.111 4.369 4.480 0.001 0.000 0.264 985 M C 2.285 178.587 176.300 0.002 0.000 1.063 985 M CA 1.471 56.775 55.300 0.006 0.000 1.119 985 M CB -0.005 32.601 32.600 0.010 0.000 1.377 985 M HN 0.149 nan 8.290 nan 0.000 0.415 986 A N 0.119 122.939 122.820 0.000 0.000 1.908 986 A HA -0.237 4.083 4.320 0.001 0.000 0.218 986 A C 1.927 179.507 177.584 -0.007 0.000 1.181 986 A CA 1.832 53.867 52.037 -0.004 0.000 0.627 986 A CB -0.805 18.191 19.000 -0.006 0.000 0.818 986 A HN 0.690 nan 8.150 nan 0.000 0.445 987 Q N -0.833 118.962 119.800 -0.009 0.000 2.084 987 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 987 Q C 2.202 178.198 176.000 -0.007 0.000 0.978 987 Q CA 1.862 57.658 55.803 -0.011 0.000 0.844 987 Q CB -0.184 28.545 28.738 -0.014 0.000 0.898 987 Q HN 0.704 nan 8.270 nan 0.000 0.426 988 K N 0.439 120.836 120.400 -0.004 0.000 2.147 988 K HA -0.163 4.158 4.320 0.001 0.000 0.205 988 K C 1.948 178.547 176.600 -0.001 0.000 1.049 988 K CA 0.589 56.875 56.287 -0.002 0.000 0.936 988 K CB -0.047 32.454 32.500 0.001 0.000 0.722 988 K HN 0.061 nan 8.250 nan 0.000 0.446 989 L N 1.171 122.393 121.223 -0.001 0.000 2.141 989 L HA -0.100 4.241 4.340 0.001 0.000 0.209 989 L C 1.642 178.511 176.870 -0.003 0.000 1.094 989 L CA 1.472 56.312 54.840 -0.001 0.000 0.763 989 L CB -0.234 41.824 42.059 -0.001 0.000 0.908 989 L HN 0.214 nan 8.230 nan 0.000 0.437 990 L N -0.727 120.493 121.223 -0.006 0.000 2.056 990 L HA -0.163 4.177 4.340 0.001 0.000 0.207 990 L C 2.183 179.049 176.870 -0.006 0.000 1.078 990 L CA 1.008 55.843 54.840 -0.009 0.000 0.749 990 L CB -0.644 41.408 42.059 -0.012 0.000 0.901 990 L HN 0.323 nan 8.230 nan 0.000 0.433 991 N N -0.760 117.937 118.700 -0.004 0.000 2.309 991 N HA -0.154 4.587 4.740 0.001 0.000 0.182 991 N C 2.032 177.542 175.510 0.000 0.000 1.018 991 N CA 1.205 54.253 53.050 -0.002 0.000 0.876 991 N CB -0.022 38.464 38.487 -0.002 0.000 0.972 991 N HN 0.153 nan 8.380 nan 0.000 0.434 992 S N 0.769 116.470 115.700 0.001 0.000 2.368 992 S HA -0.088 4.383 4.470 0.001 0.000 0.224 992 S C 1.197 175.800 174.600 0.005 0.000 1.029 992 S CA 1.023 59.225 58.200 0.004 0.000 0.988 992 S CB -0.058 63.145 63.200 0.005 0.000 0.838 992 S HN 0.179 nan 8.310 nan 0.000 0.462 993 D N 1.116 121.518 120.400 0.003 0.000 2.178 993 D HA -0.059 4.582 4.640 0.001 0.000 0.202 993 D C 1.859 178.161 176.300 0.003 0.000 0.974 993 D CA 0.657 54.660 54.000 0.004 0.000 0.841 993 D CB -0.452 40.348 40.800 -0.000 0.000 0.953 993 D HN 0.351 nan 8.370 nan 0.000 0.478 994 L N 1.014 122.238 121.223 0.001 0.000 2.027 994 L HA 0.044 4.384 4.340 0.001 0.000 0.206 994 L C 2.211 179.083 176.870 0.003 0.000 1.074 994 L CA 1.975 56.815 54.840 0.000 0.000 0.745 994 L CB -1.009 41.050 42.059 -0.001 0.000 0.898 994 L HN 0.040 nan 8.230 nan 0.000 0.433 995 G N -1.092 107.710 108.800 0.004 0.000 2.446 995 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 995 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 995 G C 1.487 176.392 174.900 0.008 0.000 1.168 995 G CA 0.737 45.840 45.100 0.006 0.000 0.771 995 G HN 0.463 nan 8.290 nan 0.000 0.551 996 E N -0.206 120.001 120.200 0.011 0.000 2.038 996 E HA -0.149 4.201 4.350 0.001 0.000 0.195 996 E C 2.507 179.116 176.600 0.015 0.000 1.000 996 E CA 1.191 57.600 56.400 0.016 0.000 0.803 996 E CB -0.306 29.405 29.700 0.019 0.000 0.750 996 E HN 0.336 nan 8.360 nan 0.000 0.448 997 L N 1.392 122.621 121.223 0.009 0.000 1.971 997 L HA -0.212 4.128 4.340 0.001 0.000 0.215 997 L C 2.269 179.139 176.870 0.001 0.000 1.072 997 L CA 1.655 56.496 54.840 0.001 0.000 0.758 997 L CB -0.614 41.442 42.059 -0.005 0.000 0.889 997 L HN 0.107 nan 8.230 nan 0.000 0.433 998 I N -0.071 120.502 120.570 0.004 0.000 2.208 998 I HA -0.337 3.833 4.170 0.001 0.000 0.245 998 I C 2.114 178.236 176.117 0.009 0.000 1.097 998 I CA 1.463 62.768 61.300 0.008 0.000 1.363 998 I CB -0.598 37.407 38.000 0.008 0.000 1.051 998 I HN 0.419 nan 8.210 nan 0.000 0.413 999 N N 0.705 119.409 118.700 0.006 0.000 2.188 999 N HA -0.116 4.624 4.740 0.001 0.000 0.184 999 N C 1.710 177.215 175.510 -0.008 0.000 1.018 999 N CA 1.006 54.055 53.050 -0.001 0.000 0.858 999 N CB -0.146 38.342 38.487 0.001 0.000 0.989 999 N HN 0.286 nan 8.380 nan 0.000 0.426 1000 K N 0.850 121.257 120.400 0.013 0.000 2.296 1000 K HA 0.024 4.345 4.320 0.001 0.000 0.200 1000 K C 1.904 178.527 176.600 0.038 0.000 1.048 1000 K CA 0.185 56.492 56.287 0.034 0.000 0.966 1000 K CB -0.208 32.337 32.500 0.076 0.000 0.754 1000 K HN 0.325 nan 8.250 nan 0.000 0.466 1001 M N 1.086 120.703 119.600 0.028 0.000 2.064 1001 M HA -0.157 4.324 4.480 0.001 0.000 0.260 1001 M C 1.633 177.997 176.300 0.106 0.000 1.073 1001 M CA 1.677 57.015 55.300 0.063 0.000 1.124 1001 M CB 0.034 32.663 32.600 0.049 0.000 1.326 1001 M HN -0.174 nan 8.290 nan 0.000 0.410 1002 K N 0.879 121.309 120.400 0.051 0.000 2.074 1002 K HA -0.122 4.198 4.320 0.001 0.000 0.209 1002 K C 1.992 178.595 176.600 0.006 0.000 1.048 1002 K CA 1.467 57.771 56.287 0.029 0.000 0.926 1002 K CB -0.948 31.552 32.500 -0.000 0.000 0.713 1002 K HN 0.491 nan 8.250 nan 0.000 0.444 1003 L N 0.291 121.487 121.223 -0.045 0.000 2.046 1003 L HA -0.151 4.189 4.340 0.001 0.000 0.208 1003 L C 2.562 179.468 176.870 0.060 0.000 1.077 1003 L CA 1.212 55.972 54.840 -0.133 0.000 0.747 1003 L CB -0.653 41.056 42.059 -0.583 0.000 0.896 1003 L HN 0.098 nan 8.230 nan 0.000 0.432 1004 A N -0.359 122.544 122.820 0.140 0.000 1.940 1004 A HA -0.261 4.059 4.320 0.001 0.000 0.219 1004 A C 2.214 179.956 177.584 0.264 0.000 1.176 1004 A CA 1.686 53.905 52.037 0.302 0.000 0.631 1004 A CB -0.459 18.748 19.000 0.345 0.000 0.814 1004 A HN 0.516 nan 8.150 nan 0.000 0.446 1005 Q N -1.175 118.737 119.800 0.186 0.000 2.172 1005 Q HA -0.183 4.157 4.340 0.001 0.000 0.200 1005 Q C 2.278 178.293 176.000 0.025 0.000 0.964 1005 Q CA 1.293 57.146 55.803 0.083 0.000 0.855 1005 Q CB -0.126 28.645 28.738 0.055 0.000 0.918 1005 Q HN 0.881 nan 8.270 nan 0.000 0.444 1006 Q N 0.386 120.185 119.800 -0.003 0.000 1.993 1006 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 1006 Q C 0.166 176.041 176.000 -0.210 0.000 0.984 1006 Q CA 1.239 56.933 55.803 -0.182 0.000 0.837 1006 Q CB 0.070 28.584 28.738 -0.374 0.000 0.902 1006 Q HN 0.399 nan 8.270 nan 0.000 0.423 1007 Y N 0.679 120.999 120.300 0.033 0.000 2.994 1007 Y HA 0.121 4.671 4.550 0.000 0.000 0.393 1007 Y C 1.233 177.177 175.900 0.073 0.000 1.118 1007 Y CA -0.534 57.611 58.100 0.074 0.000 1.906 1007 Y CB -0.141 38.413 38.460 0.155 0.000 1.925 1007 Y HN -0.008 nan 8.280 nan 0.000 0.446 1008 V N 0.270 120.259 119.914 0.125 0.000 2.252 1008 V HA -0.318 3.802 4.120 0.001 0.000 0.249 1008 V C 1.302 177.447 176.094 0.084 0.000 1.056 1008 V CA 1.935 64.285 62.300 0.083 0.000 1.022 1008 V CB -0.277 31.556 31.823 0.017 0.000 0.641 1008 V HN 0.565 nan 8.190 nan 0.000 0.445 1009 M N 0.638 120.281 119.600 0.072 0.000 3.234 1009 M HA 0.290 4.770 4.480 0.001 0.000 0.211 1009 M C -0.044 176.305 176.300 0.082 0.000 1.149 1009 M CA 0.041 55.378 55.300 0.062 0.000 1.050 1009 M CB 0.653 33.273 32.600 0.034 0.000 1.281 1009 M HN 0.521 nan 8.290 nan 0.000 0.574 1010 T N -4.087 110.538 114.554 0.119 0.000 2.669 1010 T HA 0.442 4.792 4.350 0.001 0.000 0.283 1010 T C 0.849 175.605 174.700 0.092 0.000 1.019 1010 T CA -0.407 61.770 62.100 0.129 0.000 1.039 1010 T CB 1.136 70.146 68.868 0.236 0.000 1.374 1010 T HN 0.222 nan 8.240 nan 0.000 0.523 1011 S N -0.432 115.308 115.700 0.066 0.000 2.603 1011 S HA 0.222 4.692 4.470 0.001 0.000 0.220 1011 S C 1.351 175.934 174.600 -0.027 0.000 0.967 1011 S CA -0.166 58.044 58.200 0.016 0.000 0.920 1011 S CB -0.684 62.516 63.200 0.001 0.000 0.773 1011 S HN 0.563 nan 8.310 nan 0.000 0.529 1012 L N 0.872 122.089 121.223 -0.011 0.000 2.638 1012 L HA 0.125 4.465 4.340 0.001 0.000 0.232 1012 L C 2.641 179.522 176.870 0.018 0.000 1.099 1012 L CA 0.264 55.029 54.840 -0.124 0.000 0.883 1012 L CB -0.222 41.666 42.059 -0.285 0.000 1.136 1012 L HN 0.385 nan 8.230 nan 0.000 0.492 1013 Q N 0.868 120.754 119.800 0.144 0.000 2.029 1013 Q HA -0.367 3.973 4.340 0.001 0.000 0.209 1013 Q C 1.987 178.072 176.000 0.141 0.000 0.999 1013 Q CA 2.523 58.445 55.803 0.199 0.000 0.857 1013 Q CB -0.486 28.349 28.738 0.161 0.000 0.926 1013 Q HN 0.494 nan 8.270 nan 0.000 0.415 1014 Q N 0.283 120.121 119.800 0.065 0.000 2.124 1014 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 1014 Q C 2.000 177.992 176.000 -0.014 0.000 0.977 1014 Q CA 1.758 57.582 55.803 0.035 0.000 0.850 1014 Q CB -0.042 28.703 28.738 0.012 0.000 0.901 1014 Q HN 0.525 nan 8.270 nan 0.000 0.429 1015 E N -0.545 119.596 120.200 -0.099 0.000 2.072 1015 E HA -0.181 4.169 4.350 0.001 0.000 0.191 1015 E C 1.302 177.785 176.600 -0.195 0.000 0.985 1015 E CA 1.467 57.747 56.400 -0.199 0.000 0.801 1015 E CB -0.405 29.086 29.700 -0.348 0.000 0.750 1015 E HN 0.524 nan 8.360 nan 0.000 0.452 1016 Y N 0.779 121.060 120.300 -0.031 0.000 2.373 1016 Y HA 0.065 4.615 4.550 0.001 0.000 0.293 1016 Y C 2.225 178.127 175.900 0.003 0.000 1.129 1016 Y CA 1.157 59.249 58.100 -0.015 0.000 1.226 1016 Y CB -0.220 38.245 38.460 0.009 0.000 1.000 1016 Y HN 0.060 nan 8.280 nan 0.000 0.549 1017 K N 0.746 121.235 120.400 0.148 0.000 2.057 1017 K HA -0.172 4.148 4.320 0.001 0.000 0.206 1017 K C 1.876 178.482 176.600 0.009 0.000 1.050 1017 K CA 1.318 57.649 56.287 0.074 0.000 0.935 1017 K CB -0.010 32.553 32.500 0.105 0.000 0.715 1017 K HN 0.220 nan 8.250 nan 0.000 0.439 1018 K N 0.497 120.899 120.400 0.003 0.000 2.026 1018 K HA -0.178 4.142 4.320 0.001 0.000 0.208 1018 K C 2.295 178.885 176.600 -0.015 0.000 1.048 1018 K CA 1.684 57.958 56.287 -0.021 0.000 0.929 1018 K CB -0.072 32.404 32.500 -0.040 0.000 0.713 1018 K HN 0.273 nan 8.250 nan 0.000 0.439 1019 Q N 0.282 120.085 119.800 0.005 0.000 2.170 1019 Q HA -0.112 4.228 4.340 0.001 0.000 0.203 1019 Q C 2.076 178.093 176.000 0.029 0.000 0.976 1019 Q CA 1.175 56.993 55.803 0.025 0.000 0.858 1019 Q CB -0.030 28.749 28.738 0.070 0.000 0.907 1019 Q HN 0.356 nan 8.270 nan 0.000 0.433 1020 M N 0.217 119.830 119.600 0.021 0.000 2.132 1020 M HA -0.153 4.327 4.480 0.001 0.000 0.263 1020 M C 1.670 177.951 176.300 -0.033 0.000 1.065 1020 M CA 1.377 56.667 55.300 -0.016 0.000 1.122 1020 M CB 0.121 32.678 32.600 -0.072 0.000 1.365 1020 M HN 0.219 nan 8.290 nan 0.000 0.411 1021 L N -0.568 120.633 121.223 -0.037 0.000 2.141 1021 L HA -0.160 4.181 4.340 0.001 0.000 0.209 1021 L C 2.246 179.125 176.870 0.015 0.000 1.094 1021 L CA 1.286 56.112 54.840 -0.024 0.000 0.763 1021 L CB -0.878 41.161 42.059 -0.033 0.000 0.908 1021 L HN 0.322 nan 8.230 nan 0.000 0.437 1022 T N -0.194 114.364 114.554 0.007 0.000 2.821 1022 T HA -0.101 4.249 4.350 0.001 0.000 0.267 1022 T C 2.041 176.781 174.700 0.066 0.000 1.046 1022 T CA 1.169 63.284 62.100 0.025 0.000 1.139 1022 T CB -0.121 68.746 68.868 -0.002 0.000 0.871 1022 T HN 0.429 nan 8.240 nan 0.000 0.454 1023 A N 1.604 124.447 122.820 0.040 0.000 1.877 1023 A HA 0.140 4.460 4.320 0.001 0.000 0.216 1023 A C 2.658 180.263 177.584 0.035 0.000 1.186 1023 A CA 1.851 53.909 52.037 0.035 0.000 0.620 1023 A CB -1.181 17.830 19.000 0.019 0.000 0.822 1023 A HN 0.493 nan 8.150 nan 0.000 0.443 1024 A N -1.171 121.666 122.820 0.029 0.000 1.908 1024 A HA -0.257 4.063 4.320 0.001 0.000 0.218 1024 A C 2.163 179.770 177.584 0.038 0.000 1.181 1024 A CA 1.861 53.909 52.037 0.019 0.000 0.627 1024 A CB -1.039 17.964 19.000 0.005 0.000 0.818 1024 A HN 0.768 nan 8.150 nan 0.000 0.445 1025 H N 0.066 119.125 119.070 -0.019 0.000 2.352 1025 H HA -0.094 4.462 4.556 0.001 0.000 0.299 1025 H C 2.255 177.577 175.328 -0.011 0.000 1.097 1025 H CA 1.785 57.824 56.048 -0.014 0.000 1.311 1025 H CB -0.198 29.555 29.762 -0.014 0.000 1.377 1025 H HN 0.410 nan 8.280 nan 0.000 0.504 1026 A N 1.272 124.133 122.820 0.068 0.000 1.902 1026 A HA -0.137 4.184 4.320 0.001 0.000 0.217 1026 A C 2.541 180.094 177.584 -0.052 0.000 1.181 1026 A CA 1.320 53.364 52.037 0.011 0.000 0.623 1026 A CB -0.833 18.197 19.000 0.050 0.000 0.818 1026 A HN 0.428 nan 8.150 nan 0.000 0.443 1027 L N -0.286 120.915 121.223 -0.037 0.000 2.079 1027 L HA -0.102 4.238 4.340 0.001 0.000 0.210 1027 L C 2.604 179.434 176.870 -0.067 0.000 1.081 1027 L CA 2.200 57.016 54.840 -0.040 0.000 0.752 1027 L CB -0.689 41.356 42.059 -0.024 0.000 0.896 1027 L HN 0.345 nan 8.230 nan 0.000 0.433 1028 A N -1.530 121.226 122.820 -0.107 0.000 1.897 1028 A HA -0.064 4.257 4.320 0.001 0.000 0.215 1028 A C 2.223 179.720 177.584 -0.145 0.000 1.181 1028 A CA 1.541 53.504 52.037 -0.122 0.000 0.620 1028 A CB -0.931 17.982 19.000 -0.145 0.000 0.821 1028 A HN 0.262 nan 8.150 nan 0.000 0.443 1029 V N 1.081 120.864 119.914 -0.219 0.000 2.295 1029 V HA -0.250 3.870 4.120 0.001 0.000 0.246 1029 V C 1.984 178.026 176.094 -0.087 0.000 1.049 1029 V CA 2.321 64.518 62.300 -0.171 0.000 1.024 1029 V CB -0.809 30.903 31.823 -0.186 0.000 0.648 1029 V HN 0.519 nan 8.190 nan 0.000 0.447 1030 D N 0.234 120.593 120.400 -0.069 0.000 2.264 1030 D HA -0.054 4.587 4.640 0.001 0.000 0.208 1030 D C 2.114 178.392 176.300 -0.036 0.000 0.966 1030 D CA 1.352 55.328 54.000 -0.040 0.000 0.864 1030 D CB -0.135 40.649 40.800 -0.027 0.000 0.933 1030 D HN 0.478 nan 8.370 nan 0.000 0.499 1031 A N 1.260 124.053 122.820 -0.044 0.000 1.897 1031 A HA -0.155 4.166 4.320 0.001 0.000 0.215 1031 A C 2.076 179.640 177.584 -0.033 0.000 1.181 1031 A CA 1.036 53.052 52.037 -0.035 0.000 0.620 1031 A CB -0.221 18.757 19.000 -0.037 0.000 0.821 1031 A HN 0.104 nan 8.150 nan 0.000 0.443 1032 K N -0.033 120.343 120.400 -0.040 0.000 2.097 1032 K HA -0.133 4.187 4.320 0.001 0.000 0.206 1032 K C 1.964 178.549 176.600 -0.025 0.000 1.049 1032 K CA 1.266 57.534 56.287 -0.033 0.000 0.933 1032 K CB -0.254 32.222 32.500 -0.040 0.000 0.717 1032 K HN 0.573 nan 8.250 nan 0.000 0.442 1033 N N 1.255 119.940 118.700 -0.026 0.000 2.244 1033 N HA -0.150 4.590 4.740 0.001 0.000 0.183 1033 N C 1.877 177.379 175.510 -0.014 0.000 1.016 1033 N CA 0.614 53.654 53.050 -0.017 0.000 0.866 1033 N CB 0.112 38.590 38.487 -0.016 0.000 0.980 1033 N HN 0.066 nan 8.380 nan 0.000 0.430 1034 L N 1.647 122.860 121.223 -0.016 0.000 2.005 1034 L HA -0.048 4.292 4.340 0.001 0.000 0.207 1034 L C 2.395 179.257 176.870 -0.013 0.000 1.072 1034 L CA 1.105 55.937 54.840 -0.014 0.000 0.744 1034 L CB -0.885 41.164 42.059 -0.017 0.000 0.895 1034 L HN 0.180 nan 8.230 nan 0.000 0.433 1035 L N -0.636 120.578 121.223 -0.015 0.000 2.021 1035 L HA -0.316 4.024 4.340 0.001 0.000 0.215 1035 L C 2.124 178.988 176.870 -0.009 0.000 1.074 1035 L CA 2.182 57.015 54.840 -0.013 0.000 0.760 1035 L CB -0.628 41.423 42.059 -0.014 0.000 0.889 1035 L HN 0.435 nan 8.230 nan 0.000 0.433 1036 D N -0.872 119.523 120.400 -0.009 0.000 2.144 1036 D HA -0.151 4.489 4.640 0.001 0.000 0.200 1036 D C 2.221 178.520 176.300 -0.002 0.000 0.978 1036 D CA 1.174 55.170 54.000 -0.005 0.000 0.833 1036 D CB -0.007 40.790 40.800 -0.006 0.000 0.961 1036 D HN 0.269 nan 8.370 nan 0.000 0.470 1037 V N 1.305 121.218 119.914 -0.003 0.000 2.427 1037 V HA -0.168 3.952 4.120 0.001 0.000 0.248 1037 V C 2.492 178.587 176.094 0.003 0.000 1.051 1037 V CA 0.898 63.199 62.300 0.002 0.000 1.048 1037 V CB -0.162 31.661 31.823 0.001 0.000 0.666 1037 V HN 0.173 nan 8.190 nan 0.000 0.456 1038 I N -0.068 120.501 120.570 -0.002 0.000 2.315 1038 I HA -0.185 3.986 4.170 0.001 0.000 0.248 1038 I C 2.185 178.303 176.117 0.001 0.000 1.117 1038 I CA 1.334 62.633 61.300 -0.002 0.000 1.404 1038 I CB -0.371 37.623 38.000 -0.010 0.000 1.071 1038 I HN 0.325 nan 8.210 nan 0.000 0.419 1039 D N 0.379 120.779 120.400 -0.000 0.000 2.117 1039 D HA -0.162 4.479 4.640 0.001 0.000 0.198 1039 D C 2.260 178.562 176.300 0.004 0.000 0.982 1039 D CA 0.947 54.948 54.000 0.001 0.000 0.828 1039 D CB -0.219 40.581 40.800 -0.001 0.000 0.967 1039 D HN 0.233 nan 8.370 nan 0.000 0.464 1040 Q N 0.441 120.244 119.800 0.005 0.000 2.124 1040 Q HA -0.047 4.293 4.340 0.001 0.000 0.202 1040 Q C 2.176 178.182 176.000 0.011 0.000 0.977 1040 Q CA 1.127 56.934 55.803 0.007 0.000 0.850 1040 Q CB -0.504 28.239 28.738 0.007 0.000 0.901 1040 Q HN 0.262 nan 8.270 nan 0.000 0.429 1041 A N 0.986 123.815 122.820 0.015 0.000 1.877 1041 A HA -0.206 4.114 4.320 0.001 0.000 0.216 1041 A C 2.206 179.803 177.584 0.021 0.000 1.186 1041 A CA 1.513 53.565 52.037 0.024 0.000 0.620 1041 A CB -0.433 18.586 19.000 0.033 0.000 0.822 1041 A HN 0.266 nan 8.150 nan 0.000 0.443 1042 R N -0.640 119.869 120.500 0.014 0.000 2.073 1042 R HA -0.040 4.300 4.340 0.001 0.000 0.234 1042 R C 2.081 178.387 176.300 0.010 0.000 1.134 1042 R CA 1.576 57.683 56.100 0.012 0.000 0.952 1042 R CB -0.519 29.785 30.300 0.006 0.000 0.850 1042 R HN 0.508 nan 8.270 nan 0.000 0.433 1043 L N 0.680 121.908 121.223 0.008 0.000 2.131 1043 L HA -0.183 4.157 4.340 0.001 0.000 0.210 1043 L C 2.567 179.441 176.870 0.008 0.000 1.092 1043 L CA 1.296 56.140 54.840 0.007 0.000 0.759 1043 L CB -0.316 41.746 42.059 0.005 0.000 0.903 1043 L HN 0.181 nan 8.230 nan 0.000 0.435 1044 K N 0.179 120.585 120.400 0.010 0.000 2.097 1044 K HA -0.189 4.131 4.320 0.001 0.000 0.205 1044 K C 2.242 178.848 176.600 0.010 0.000 1.050 1044 K CA 1.191 57.484 56.287 0.010 0.000 0.938 1044 K CB -0.038 32.470 32.500 0.012 0.000 0.718 1044 K HN 0.148 nan 8.250 nan 0.000 0.442 1045 M N 0.760 120.368 119.600 0.014 0.000 2.117 1045 M HA -0.133 4.348 4.480 0.001 0.000 0.262 1045 M C 1.486 177.792 176.300 0.010 0.000 1.065 1045 M CA 1.411 56.720 55.300 0.015 0.000 1.114 1045 M CB -0.020 32.592 32.600 0.020 0.000 1.361 1045 M HN 0.208 nan 8.290 nan 0.000 0.408 1046 L N 0.239 121.467 121.223 0.008 0.000 2.721 1046 L HA -0.072 4.268 4.340 0.001 0.000 0.241 1046 L C 1.149 178.022 176.870 0.005 0.000 1.168 1046 L CA -0.129 54.715 54.840 0.006 0.000 0.866 1046 L CB -1.192 40.870 42.059 0.005 0.000 0.996 1046 L HN 0.346 nan 8.230 nan 0.000 0.451 1047 G N 0.755 109.558 108.800 0.005 0.000 2.991 1047 G HA2 0.075 4.035 3.960 0.001 0.000 0.262 1047 G HA3 0.075 4.035 3.960 0.001 0.000 0.262 1047 G C 0.122 175.023 174.900 0.003 0.000 0.765 1047 G CA -0.112 44.990 45.100 0.003 0.000 2.051 1047 G HN 0.380 nan 8.290 nan 0.000 0.602 1048 Q N 0.259 120.061 119.800 0.003 0.000 2.327 1048 Q HA 0.468 4.808 4.340 0.001 0.000 0.270 1048 Q C -0.299 175.702 176.000 0.002 0.000 1.022 1048 Q CA -0.413 55.392 55.803 0.003 0.000 0.773 1048 Q CB 2.369 31.109 28.738 0.003 0.000 1.251 1048 Q HN 0.309 nan 8.270 nan 0.000 0.457 1049 T N 0.000 114.555 114.554 0.001 0.000 3.816 1049 T HA 0.000 4.350 4.350 0.001 0.000 0.228 1049 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1049 T CB 0.000 68.868 68.868 0.001 0.000 0.612 1049 T HN 0.000 nan 8.240 nan 0.000 0.658