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 1ow7_1_A DATA FIRST_RESID 916 DATA SEQUENCE NLDRSNDKVY ENVTGLVKAV IEMSSKIQPA PPEEYVPMVK EVGLALRTLL DATA SEQUENCE ATVDETIPLL PASTHREIEM AQKLLNSDLG ELINKMKLAQ QYVMTSLQQE DATA SEQUENCE YKKQMLTAAH ALAVDAKNLL DVIDQARLKM LGQT 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 916 N HA 0.000 nan 4.740 nan 0.000 0.220 916 N C 0.000 175.482 175.510 -0.046 0.000 1.280 916 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 916 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 917 L N 2.691 123.883 121.223 -0.052 0.000 2.628 917 L HA -0.034 4.305 4.340 -0.000 0.000 0.292 917 L C 0.190 176.998 176.870 -0.103 0.000 1.250 917 L CA 0.596 55.395 54.840 -0.068 0.000 0.892 917 L CB -0.021 41.997 42.059 -0.068 0.000 1.138 917 L HN 0.324 nan 8.230 nan 0.000 0.502 918 D N 3.210 123.557 120.400 -0.088 0.000 2.295 918 D HA 0.085 4.725 4.640 -0.000 0.000 0.248 918 D C 0.676 176.896 176.300 -0.134 0.000 1.154 918 D CA -0.277 53.664 54.000 -0.098 0.000 0.857 918 D CB 0.826 41.590 40.800 -0.061 0.000 1.117 918 D HN 0.236 nan 8.370 nan 0.000 0.468 919 R N 2.565 122.943 120.500 -0.205 0.000 2.334 919 R HA 0.099 4.439 4.340 -0.000 0.000 0.216 919 R C 1.644 177.874 176.300 -0.117 0.000 0.905 919 R CA -0.034 55.905 56.100 -0.268 0.000 1.064 919 R CB -0.372 29.528 30.300 -0.667 0.000 1.046 919 R HN 0.370 nan 8.270 nan 0.000 0.508 920 S N 1.856 117.510 115.700 -0.077 0.000 2.409 920 S HA -0.139 4.330 4.470 -0.000 0.000 0.237 920 S C 0.962 175.560 174.600 -0.005 0.000 1.060 920 S CA 1.497 59.679 58.200 -0.030 0.000 1.052 920 S CB -0.069 63.115 63.200 -0.026 0.000 0.871 920 S HN 0.397 nan 8.310 nan 0.000 0.465 921 N N 0.922 119.619 118.700 -0.005 0.000 2.588 921 N HA 0.116 4.856 4.740 -0.000 0.000 0.298 921 N C -1.568 173.955 175.510 0.022 0.000 1.718 921 N CA -0.042 53.016 53.050 0.012 0.000 0.888 921 N CB 0.676 39.167 38.487 0.006 0.000 1.389 921 N HN 0.189 nan 8.380 nan 0.000 0.491 922 D N 0.991 121.413 120.400 0.037 0.000 2.428 922 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 922 D C 0.931 177.297 176.300 0.109 0.000 1.123 922 D CA -0.180 53.859 54.000 0.065 0.000 0.869 922 D CB 1.143 41.979 40.800 0.060 0.000 1.032 922 D HN -0.200 nan 8.370 nan 0.000 0.506 923 K N 1.947 122.388 120.400 0.069 0.000 2.155 923 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 923 K C 1.858 178.492 176.600 0.056 0.000 1.052 923 K CA 0.476 56.797 56.287 0.057 0.000 0.948 923 K CB -0.150 32.368 32.500 0.031 0.000 0.728 923 K HN 0.253 nan 8.250 nan 0.000 0.448 924 V N 0.107 120.059 119.914 0.063 0.000 2.261 924 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 924 V C 2.001 178.131 176.094 0.060 0.000 1.047 924 V CA 1.867 64.196 62.300 0.048 0.000 1.015 924 V CB -0.608 31.245 31.823 0.050 0.000 0.642 924 V HN 0.284 nan 8.190 nan 0.000 0.446 925 Y N 0.943 121.238 120.300 -0.007 0.000 2.274 925 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 925 Y C 2.548 178.444 175.900 -0.007 0.000 1.145 925 Y CA 2.145 60.241 58.100 -0.007 0.000 1.203 925 Y CB -0.099 38.358 38.460 -0.005 0.000 0.984 925 Y HN 0.370 nan 8.280 nan 0.000 0.533 926 E N -0.362 119.880 120.200 0.070 0.000 2.107 926 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 926 E C 1.630 178.184 176.600 -0.077 0.000 0.982 926 E CA 1.106 57.508 56.400 0.003 0.000 0.809 926 E CB -0.015 29.732 29.700 0.078 0.000 0.756 926 E HN 0.516 nan 8.360 nan 0.000 0.459 927 N N 0.107 118.774 118.700 -0.055 0.000 2.171 927 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 927 N C 1.899 177.354 175.510 -0.091 0.000 1.021 927 N CA 0.743 53.759 53.050 -0.057 0.000 0.854 927 N CB -0.294 38.174 38.487 -0.031 0.000 0.994 927 N HN 0.023 nan 8.380 nan 0.000 0.426 928 V N 1.347 121.187 119.914 -0.124 0.000 2.332 928 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 928 V C 2.182 178.165 176.094 -0.186 0.000 1.055 928 V CA 1.809 64.023 62.300 -0.143 0.000 1.038 928 V CB -0.921 30.808 31.823 -0.158 0.000 0.651 928 V HN 0.348 nan 8.190 nan 0.000 0.450 929 T N 0.143 114.526 114.554 -0.284 0.000 2.720 929 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 929 T C 1.855 176.472 174.700 -0.139 0.000 1.037 929 T CA 1.617 63.563 62.100 -0.258 0.000 1.144 929 T CB -0.652 68.020 68.868 -0.326 0.000 0.864 929 T HN 0.638 nan 8.240 nan 0.000 0.444 930 G N 1.220 109.955 108.800 -0.108 0.000 2.422 930 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 930 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 930 G C 1.510 176.376 174.900 -0.056 0.000 1.146 930 G CA 0.665 45.726 45.100 -0.065 0.000 0.769 930 G HN 0.412 nan 8.290 nan 0.000 0.547 931 L N 0.918 122.102 121.223 -0.064 0.000 2.056 931 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 931 L C 2.841 179.678 176.870 -0.056 0.000 1.078 931 L CA 1.346 56.154 54.840 -0.052 0.000 0.749 931 L CB -0.588 41.439 42.059 -0.054 0.000 0.901 931 L HN 0.076 nan 8.230 nan 0.000 0.433 932 V N -0.300 119.569 119.914 -0.075 0.000 2.427 932 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 932 V C 2.564 178.625 176.094 -0.054 0.000 1.051 932 V CA 1.799 64.054 62.300 -0.074 0.000 1.048 932 V CB -0.670 31.097 31.823 -0.094 0.000 0.666 932 V HN 0.445 nan 8.190 nan 0.000 0.456 933 K N -0.049 120.321 120.400 -0.051 0.000 2.211 933 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 933 K C 2.222 178.809 176.600 -0.020 0.000 1.050 933 K CA 1.212 57.480 56.287 -0.033 0.000 0.945 933 K CB -0.227 32.254 32.500 -0.031 0.000 0.732 933 K HN 0.493 nan 8.250 nan 0.000 0.451 934 A N 0.754 123.561 122.820 -0.022 0.000 1.898 934 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 934 A C 2.249 179.830 177.584 -0.006 0.000 1.183 934 A CA 0.886 52.917 52.037 -0.011 0.000 0.622 934 A CB -0.448 18.545 19.000 -0.011 0.000 0.824 934 A HN 0.044 nan 8.150 nan 0.000 0.444 935 V N 0.278 120.183 119.914 -0.014 0.000 2.490 935 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 935 V C 2.342 178.435 176.094 -0.000 0.000 1.061 935 V CA 1.896 64.191 62.300 -0.009 0.000 1.064 935 V CB -0.569 31.238 31.823 -0.027 0.000 0.670 935 V HN 0.554 nan 8.190 nan 0.000 0.461 936 I N -0.336 120.230 120.570 -0.006 0.000 2.286 936 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 936 I C 2.556 178.679 176.117 0.009 0.000 1.104 936 I CA 1.573 62.875 61.300 0.003 0.000 1.397 936 I CB -0.227 37.771 38.000 -0.004 0.000 1.072 936 I HN 0.369 nan 8.210 nan 0.000 0.417 937 E N 0.914 121.118 120.200 0.008 0.000 2.150 937 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 937 E C 2.340 178.952 176.600 0.021 0.000 0.985 937 E CA 0.961 57.369 56.400 0.013 0.000 0.814 937 E CB 0.052 29.759 29.700 0.012 0.000 0.752 937 E HN 0.328 nan 8.360 nan 0.000 0.466 938 M N 0.242 119.855 119.600 0.022 0.000 2.132 938 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 938 M C 2.152 178.465 176.300 0.022 0.000 1.065 938 M CA 1.356 56.674 55.300 0.030 0.000 1.122 938 M CB -0.068 32.550 32.600 0.029 0.000 1.365 938 M HN 0.073 nan 8.290 nan 0.000 0.411 939 S N 0.886 116.597 115.700 0.018 0.000 2.368 939 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 939 S C 1.833 176.441 174.600 0.014 0.000 1.029 939 S CA 1.733 59.942 58.200 0.016 0.000 0.988 939 S CB -0.370 62.847 63.200 0.028 0.000 0.838 939 S HN 0.735 nan 8.310 nan 0.000 0.462 940 S N 1.143 116.853 115.700 0.017 0.000 2.481 940 S HA 0.109 4.579 4.470 -0.000 0.000 0.231 940 S C 1.359 175.969 174.600 0.017 0.000 0.996 940 S CA 0.576 58.785 58.200 0.015 0.000 0.942 940 S CB -0.170 63.038 63.200 0.015 0.000 0.768 940 S HN 0.386 nan 8.310 nan 0.000 0.520 941 K N 0.019 120.432 120.400 0.023 0.000 2.355 941 K HA 0.404 4.724 4.320 -0.000 0.000 0.198 941 K C 1.546 178.170 176.600 0.040 0.000 1.039 941 K CA -0.026 56.281 56.287 0.033 0.000 1.075 941 K CB -0.013 32.511 32.500 0.042 0.000 0.870 941 K HN 0.327 nan 8.250 nan 0.000 0.540 942 I N 1.649 122.231 120.570 0.020 0.000 2.179 942 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 942 I C 2.480 178.594 176.117 -0.004 0.000 1.088 942 I CA 1.481 62.779 61.300 -0.004 0.000 1.357 942 I CB 0.133 38.094 38.000 -0.066 0.000 1.051 942 I HN 0.254 nan 8.210 nan 0.000 0.409 943 Q N 0.414 120.211 119.800 -0.005 0.000 2.062 943 Q HA -0.233 4.106 4.340 -0.000 0.000 0.209 943 Q C -0.481 175.537 176.000 0.029 0.000 0.996 943 Q CA 2.454 58.258 55.803 0.002 0.000 0.859 943 Q CB -1.066 27.672 28.738 -0.001 0.000 0.920 943 Q HN 0.449 nan 8.270 nan 0.000 0.415 944 P HA 0.024 nan 4.420 nan 0.000 0.233 944 P C -0.857 176.487 177.300 0.073 0.000 1.167 944 P CA 0.575 63.703 63.100 0.046 0.000 0.770 944 P CB 0.093 31.815 31.700 0.036 0.000 0.837 945 A N 0.761 123.644 122.820 0.105 0.000 2.371 945 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 945 A C -2.334 175.398 177.584 0.247 0.000 1.089 945 A CA -1.106 51.031 52.037 0.166 0.000 0.794 945 A CB -0.413 18.714 19.000 0.213 0.000 1.029 945 A HN 0.015 nan 8.150 nan 0.000 0.488 946 P HA 0.350 nan 4.420 nan 0.000 0.281 946 P C -2.189 174.995 177.300 -0.194 0.000 1.281 946 P CA -1.552 61.588 63.100 0.068 0.000 0.811 946 P CB 0.400 32.098 31.700 -0.004 0.000 1.154 947 P HA -0.102 nan 4.420 nan 0.000 0.221 947 P C 0.776 177.665 177.300 -0.685 0.000 1.150 947 P CA 1.304 63.731 63.100 -1.120 0.000 0.800 947 P CB -0.048 31.345 31.700 -0.512 0.000 0.787 948 E N -0.294 119.709 120.200 -0.327 0.000 2.265 948 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 948 E C 1.630 178.138 176.600 -0.154 0.000 0.996 948 E CA 1.026 57.311 56.400 -0.192 0.000 0.832 948 E CB -0.465 29.170 29.700 -0.108 0.000 0.756 948 E HN 0.452 nan 8.360 nan 0.000 0.491 949 E N -0.833 119.276 120.200 -0.152 0.000 2.290 949 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 949 E C 1.282 177.889 176.600 0.011 0.000 0.948 949 E CA 0.333 56.707 56.400 -0.044 0.000 0.895 949 E CB 0.103 29.814 29.700 0.017 0.000 0.865 949 E HN 0.493 nan 8.360 nan 0.000 0.486 950 Y N -1.506 118.799 120.300 0.008 0.000 2.500 950 Y HA 0.189 4.739 4.550 0.000 0.000 0.270 950 Y C 1.753 177.657 175.900 0.006 0.000 1.134 950 Y CA -0.072 58.033 58.100 0.009 0.000 1.293 950 Y CB -0.415 38.055 38.460 0.016 0.000 1.063 950 Y HN -0.242 nan 8.280 nan 0.000 0.534 951 V N 1.926 121.799 119.914 -0.069 0.000 2.379 951 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 951 V C -0.331 175.773 176.094 0.018 0.000 1.044 951 V CA 1.699 63.996 62.300 -0.005 0.000 1.036 951 V CB -1.337 30.425 31.823 -0.101 0.000 0.664 951 V HN 0.273 nan 8.190 nan 0.000 0.453 952 P HA -0.145 nan 4.420 nan 0.000 0.216 952 P C 1.969 179.285 177.300 0.027 0.000 1.153 952 P CA 1.519 64.621 63.100 0.004 0.000 0.848 952 P CB -0.068 31.628 31.700 -0.007 0.000 0.787 953 M N -1.160 118.470 119.600 0.051 0.000 2.108 953 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 953 M C 1.822 178.156 176.300 0.056 0.000 1.066 953 M CA 1.725 57.062 55.300 0.061 0.000 1.107 953 M CB -0.713 31.944 32.600 0.095 0.000 1.356 953 M HN -0.212 nan 8.290 nan 0.000 0.406 954 V N -0.093 119.866 119.914 0.075 0.000 2.548 954 V HA -0.238 3.881 4.120 -0.000 0.000 0.249 954 V C 2.053 178.168 176.094 0.035 0.000 1.055 954 V CA 1.549 63.884 62.300 0.059 0.000 1.065 954 V CB -0.608 31.263 31.823 0.079 0.000 0.681 954 V HN 0.430 nan 8.190 nan 0.000 0.462 955 K N -0.220 120.197 120.400 0.029 0.000 2.147 955 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 955 K C 2.144 178.750 176.600 0.010 0.000 1.049 955 K CA 1.426 57.722 56.287 0.015 0.000 0.936 955 K CB -0.100 32.405 32.500 0.008 0.000 0.722 955 K HN 0.553 nan 8.250 nan 0.000 0.446 956 E N 0.308 120.515 120.200 0.013 0.000 2.072 956 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 956 E C 2.070 178.672 176.600 0.004 0.000 0.982 956 E CA 0.902 57.306 56.400 0.007 0.000 0.803 956 E CB 0.056 29.761 29.700 0.008 0.000 0.755 956 E HN 0.026 nan 8.360 nan 0.000 0.453 957 V N 0.993 120.912 119.914 0.008 0.000 2.324 957 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 957 V C 2.363 178.456 176.094 -0.001 0.000 1.060 957 V CA 2.129 64.430 62.300 0.002 0.000 1.042 957 V CB -0.961 30.867 31.823 0.008 0.000 0.650 957 V HN 0.409 nan 8.190 nan 0.000 0.450 958 G N -0.395 108.407 108.800 0.003 0.000 2.422 958 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 958 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 958 G C 1.571 176.469 174.900 -0.003 0.000 1.146 958 G CA 1.068 46.168 45.100 0.000 0.000 0.769 958 G HN 0.483 nan 8.290 nan 0.000 0.547 959 L N 1.223 122.444 121.223 -0.003 0.000 2.093 959 L HA 0.235 4.575 4.340 -0.000 0.000 0.208 959 L C 2.900 179.765 176.870 -0.008 0.000 1.085 959 L CA 2.092 56.929 54.840 -0.005 0.000 0.755 959 L CB -0.570 41.486 42.059 -0.004 0.000 0.904 959 L HN 0.197 nan 8.230 nan 0.000 0.435 960 A N -0.634 122.180 122.820 -0.010 0.000 1.929 960 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 960 A C 2.194 179.767 177.584 -0.019 0.000 1.176 960 A CA 1.649 53.677 52.037 -0.016 0.000 0.628 960 A CB -0.889 18.099 19.000 -0.020 0.000 0.816 960 A HN 0.478 nan 8.150 nan 0.000 0.444 961 L N -0.145 121.069 121.223 -0.016 0.000 2.056 961 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 961 L C 2.380 179.241 176.870 -0.014 0.000 1.078 961 L CA 1.733 56.563 54.840 -0.017 0.000 0.749 961 L CB -0.596 41.455 42.059 -0.013 0.000 0.901 961 L HN 0.312 nan 8.230 nan 0.000 0.433 962 R N -1.172 119.322 120.500 -0.011 0.000 2.081 962 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 962 R C 2.052 178.346 176.300 -0.011 0.000 1.131 962 R CA 1.898 57.992 56.100 -0.010 0.000 0.960 962 R CB -0.799 29.496 30.300 -0.008 0.000 0.856 962 R HN 0.413 nan 8.270 nan 0.000 0.436 963 T N 1.817 116.365 114.554 -0.011 0.000 2.746 963 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 963 T C 1.736 176.428 174.700 -0.013 0.000 1.039 963 T CA 1.148 63.242 62.100 -0.011 0.000 1.142 963 T CB -0.207 68.654 68.868 -0.011 0.000 0.866 963 T HN 0.104 nan 8.240 nan 0.000 0.444 964 L N 0.967 122.180 121.223 -0.017 0.000 2.017 964 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 964 L C 2.124 178.984 176.870 -0.017 0.000 1.073 964 L CA 1.610 56.439 54.840 -0.019 0.000 0.745 964 L CB -0.654 41.389 42.059 -0.026 0.000 0.894 964 L HN 0.237 nan 8.230 nan 0.000 0.432 965 L N -0.638 120.575 121.223 -0.016 0.000 2.141 965 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 965 L C 2.663 179.523 176.870 -0.017 0.000 1.094 965 L CA 0.922 55.752 54.840 -0.017 0.000 0.763 965 L CB -1.016 41.034 42.059 -0.015 0.000 0.908 965 L HN 0.410 nan 8.230 nan 0.000 0.437 966 A N 0.090 122.901 122.820 -0.014 0.000 1.858 966 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 966 A C 2.383 179.959 177.584 -0.014 0.000 1.190 966 A CA 2.369 54.398 52.037 -0.013 0.000 0.617 966 A CB -0.958 18.036 19.000 -0.010 0.000 0.827 966 A HN 0.348 nan 8.150 nan 0.000 0.443 967 T N -0.123 114.425 114.554 -0.011 0.000 2.684 967 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 967 T C 1.854 176.547 174.700 -0.013 0.000 1.036 967 T CA 1.745 63.840 62.100 -0.008 0.000 1.148 967 T CB -0.529 68.338 68.868 -0.003 0.000 0.863 967 T HN 0.149 nan 8.240 nan 0.000 0.436 968 V N 1.924 121.829 119.914 -0.016 0.000 2.490 968 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 968 V C 2.344 178.415 176.094 -0.039 0.000 1.061 968 V CA 1.543 63.829 62.300 -0.024 0.000 1.064 968 V CB -0.552 31.256 31.823 -0.024 0.000 0.670 968 V HN 0.422 nan 8.190 nan 0.000 0.461 969 D N 0.052 120.431 120.400 -0.035 0.000 2.178 969 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 969 D C 2.172 178.446 176.300 -0.045 0.000 0.980 969 D CA 1.125 55.098 54.000 -0.044 0.000 0.842 969 D CB -0.016 40.766 40.800 -0.031 0.000 0.948 969 D HN 0.574 nan 8.370 nan 0.000 0.472 970 E N -0.616 119.565 120.200 -0.030 0.000 2.435 970 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 970 E C 1.464 178.049 176.600 -0.025 0.000 1.029 970 E CA 0.449 56.834 56.400 -0.024 0.000 0.865 970 E CB 0.303 29.996 29.700 -0.013 0.000 0.833 970 E HN 0.113 nan 8.360 nan 0.000 0.510 971 T N 0.938 115.474 114.554 -0.030 0.000 3.035 971 T HA 0.073 4.423 4.350 -0.000 0.000 0.259 971 T C 1.897 176.569 174.700 -0.046 0.000 1.078 971 T CA 0.100 62.186 62.100 -0.024 0.000 1.132 971 T CB 0.091 68.951 68.868 -0.013 0.000 0.900 971 T HN 0.094 nan 8.240 nan 0.000 0.480 972 I N 1.733 122.243 120.570 -0.100 0.000 2.151 972 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 972 I C -0.807 175.201 176.117 -0.182 0.000 1.080 972 I CA 1.502 62.667 61.300 -0.225 0.000 1.339 972 I CB -1.374 36.412 38.000 -0.356 0.000 1.039 972 I HN 0.156 nan 8.210 nan 0.000 0.409 973 P HA -0.147 nan 4.420 nan 0.000 0.220 973 P C 1.373 178.717 177.300 0.073 0.000 1.144 973 P CA 1.308 64.423 63.100 0.025 0.000 0.800 973 P CB -0.032 31.675 31.700 0.010 0.000 0.772 974 L N -2.797 118.455 121.223 0.049 0.000 2.592 974 L HA 0.170 4.509 4.340 -0.000 0.000 0.227 974 L C 0.780 177.696 176.870 0.075 0.000 1.127 974 L CA -0.009 54.862 54.840 0.053 0.000 0.884 974 L CB -0.319 41.757 42.059 0.029 0.000 1.065 974 L HN -0.034 nan 8.230 nan 0.000 0.457 975 L N -0.212 121.091 121.223 0.133 0.000 2.322 975 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 975 L C -2.300 174.687 176.870 0.195 0.000 1.012 975 L CA -2.187 52.743 54.840 0.149 0.000 0.815 975 L CB 1.200 43.340 42.059 0.135 0.000 1.295 975 L HN -0.288 nan 8.230 nan 0.000 0.438 976 P HA -0.046 nan 4.420 nan 0.000 0.261 976 P C 0.178 177.359 177.300 -0.198 0.000 1.183 976 P CA 0.164 63.248 63.100 -0.026 0.000 0.761 976 P CB 0.796 32.489 31.700 -0.011 0.000 0.785 977 A N 3.716 126.262 122.820 -0.456 0.000 2.084 977 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 977 A C 2.059 179.399 177.584 -0.405 0.000 1.161 977 A CA 2.117 53.614 52.037 -0.900 0.000 0.653 977 A CB -1.368 17.330 19.000 -0.504 0.000 0.802 977 A HN 0.590 nan 8.150 nan 0.000 0.457 978 S N -0.643 114.944 115.700 -0.188 0.000 2.474 978 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 978 S C 1.643 176.231 174.600 -0.020 0.000 0.997 978 S CA 1.649 59.802 58.200 -0.078 0.000 0.949 978 S CB -0.914 62.257 63.200 -0.048 0.000 0.766 978 S HN 0.820 nan 8.310 nan 0.000 0.517 979 T N -1.832 112.733 114.554 0.017 0.000 3.014 979 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 979 T C 1.425 176.226 174.700 0.168 0.000 1.060 979 T CA 0.170 62.323 62.100 0.088 0.000 1.040 979 T CB -0.837 68.091 68.868 0.100 0.000 0.971 979 T HN 0.589 nan 8.240 nan 0.000 0.497 980 H N 0.915 119.987 119.070 0.004 0.000 2.400 980 H HA -0.064 4.492 4.556 -0.000 0.000 0.295 980 H C 2.631 177.961 175.328 0.004 0.000 1.118 980 H CA 1.255 57.306 56.048 0.004 0.000 1.256 980 H CB 0.067 29.831 29.762 0.003 0.000 1.365 980 H HN 0.172 nan 8.280 nan 0.000 0.502 981 R N 0.864 121.444 120.500 0.134 0.000 2.093 981 R HA -0.070 4.269 4.340 -0.000 0.000 0.224 981 R C 2.114 178.442 176.300 0.047 0.000 1.101 981 R CA 0.476 56.618 56.100 0.071 0.000 0.979 981 R CB -0.024 30.306 30.300 0.051 0.000 0.877 981 R HN 0.470 nan 8.270 nan 0.000 0.441 982 E N 0.458 120.686 120.200 0.047 0.000 2.153 982 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 982 E C 1.948 178.563 176.600 0.026 0.000 0.988 982 E CA 0.880 57.299 56.400 0.032 0.000 0.811 982 E CB 0.054 29.773 29.700 0.031 0.000 0.746 982 E HN 0.313 nan 8.360 nan 0.000 0.466 983 I N 0.363 120.951 120.570 0.030 0.000 2.286 983 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 983 I C 2.197 178.314 176.117 -0.000 0.000 1.104 983 I CA 0.924 62.231 61.300 0.011 0.000 1.397 983 I CB -0.131 37.868 38.000 -0.001 0.000 1.072 983 I HN 0.063 nan 8.210 nan 0.000 0.417 984 E N 0.257 120.460 120.200 0.004 0.000 2.204 984 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 984 E C 2.218 178.820 176.600 0.003 0.000 0.990 984 E CA 1.088 57.487 56.400 -0.002 0.000 0.821 984 E CB 0.164 29.868 29.700 0.007 0.000 0.750 984 E HN 0.307 nan 8.360 nan 0.000 0.477 985 M N -0.439 119.167 119.600 0.009 0.000 2.193 985 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 985 M C 2.419 178.722 176.300 0.005 0.000 1.071 985 M CA 1.092 56.397 55.300 0.008 0.000 1.140 985 M CB -1.008 31.599 32.600 0.012 0.000 1.369 985 M HN 0.119 nan 8.290 nan 0.000 0.423 986 A N -0.052 122.771 122.820 0.004 0.000 1.940 986 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 986 A C 2.159 179.741 177.584 -0.003 0.000 1.176 986 A CA 1.604 53.641 52.037 0.001 0.000 0.631 986 A CB -0.724 18.276 19.000 0.001 0.000 0.814 986 A HN 0.599 nan 8.150 nan 0.000 0.446 987 Q N -0.665 119.132 119.800 -0.005 0.000 2.079 987 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 987 Q C 2.140 178.137 176.000 -0.006 0.000 0.974 987 Q CA 1.614 57.411 55.803 -0.009 0.000 0.840 987 Q CB -0.139 28.591 28.738 -0.013 0.000 0.898 987 Q HN 0.653 nan 8.270 nan 0.000 0.430 988 K N 0.305 120.703 120.400 -0.003 0.000 2.026 988 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 988 K C 2.074 178.674 176.600 0.000 0.000 1.048 988 K CA 0.960 57.247 56.287 -0.001 0.000 0.929 988 K CB -0.250 32.251 32.500 0.002 0.000 0.713 988 K HN 0.074 nan 8.250 nan 0.000 0.439 989 L N 1.794 123.017 121.223 0.001 0.000 2.013 989 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 989 L C 1.879 178.748 176.870 -0.000 0.000 1.073 989 L CA 1.627 56.468 54.840 0.002 0.000 0.753 989 L CB -0.518 41.542 42.059 0.002 0.000 0.890 989 L HN 0.187 nan 8.230 nan 0.000 0.432 990 L N -0.571 120.650 121.223 -0.004 0.000 2.012 990 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 990 L C 2.377 179.245 176.870 -0.004 0.000 1.073 990 L CA 1.486 56.322 54.840 -0.007 0.000 0.748 990 L CB -0.746 41.306 42.059 -0.012 0.000 0.891 990 L HN 0.399 nan 8.230 nan 0.000 0.431 991 N N -0.749 117.949 118.700 -0.004 0.000 2.205 991 N HA -0.187 4.552 4.740 -0.000 0.000 0.186 991 N C 2.049 177.559 175.510 0.001 0.000 1.015 991 N CA 1.559 54.607 53.050 -0.002 0.000 0.862 991 N CB -0.158 38.328 38.487 -0.003 0.000 0.986 991 N HN 0.236 nan 8.380 nan 0.000 0.429 992 S N 1.094 116.795 115.700 0.002 0.000 2.355 992 S HA -0.117 4.352 4.470 -0.000 0.000 0.222 992 S C 1.211 175.815 174.600 0.007 0.000 1.031 992 S CA 1.202 59.405 58.200 0.005 0.000 0.993 992 S CB -0.113 63.091 63.200 0.006 0.000 0.859 992 S HN 0.163 nan 8.310 nan 0.000 0.453 993 D N 1.167 121.571 120.400 0.007 0.000 2.144 993 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 993 D C 1.837 178.142 176.300 0.010 0.000 0.984 993 D CA 0.718 54.724 54.000 0.010 0.000 0.834 993 D CB -0.556 40.248 40.800 0.006 0.000 0.955 993 D HN 0.355 nan 8.370 nan 0.000 0.465 994 L N 0.862 122.089 121.223 0.005 0.000 2.093 994 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 994 L C 2.143 179.018 176.870 0.008 0.000 1.085 994 L CA 1.795 56.639 54.840 0.006 0.000 0.755 994 L CB -0.949 41.111 42.059 0.002 0.000 0.904 994 L HN 0.055 nan 8.230 nan 0.000 0.435 995 G N -0.962 107.842 108.800 0.007 0.000 2.459 995 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 995 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 995 G C 1.444 176.350 174.900 0.010 0.000 1.183 995 G CA 0.845 45.949 45.100 0.007 0.000 0.776 995 G HN 0.522 nan 8.290 nan 0.000 0.552 996 E N -0.273 119.935 120.200 0.013 0.000 2.153 996 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 996 E C 2.362 178.975 176.600 0.021 0.000 0.988 996 E CA 0.719 57.130 56.400 0.019 0.000 0.811 996 E CB -0.138 29.576 29.700 0.023 0.000 0.746 996 E HN 0.366 nan 8.360 nan 0.000 0.466 997 L N 0.844 122.079 121.223 0.020 0.000 2.072 997 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 997 L C 1.969 178.852 176.870 0.022 0.000 1.079 997 L CA 1.438 56.291 54.840 0.022 0.000 0.752 997 L CB -0.187 41.885 42.059 0.021 0.000 0.906 997 L HN 0.091 nan 8.230 nan 0.000 0.436 998 I N -0.085 120.496 120.570 0.018 0.000 2.226 998 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 998 I C 2.106 178.229 176.117 0.010 0.000 1.100 998 I CA 1.144 62.455 61.300 0.018 0.000 1.374 998 I CB -0.473 37.534 38.000 0.012 0.000 1.057 998 I HN 0.390 nan 8.210 nan 0.000 0.413 999 N N 1.149 119.850 118.700 0.002 0.000 2.018 999 N HA -0.188 4.552 4.740 -0.000 0.000 0.196 999 N C 1.753 177.246 175.510 -0.029 0.000 1.043 999 N CA 1.309 54.351 53.050 -0.014 0.000 0.856 999 N CB -0.272 38.212 38.487 -0.005 0.000 1.042 999 N HN 0.163 nan 8.380 nan 0.000 0.423 1000 K N 0.844 121.242 120.400 -0.005 0.000 2.103 1000 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 1000 K C 1.981 178.574 176.600 -0.012 0.000 1.048 1000 K CA 0.713 57.001 56.287 0.000 0.000 0.930 1000 K CB -0.596 31.941 32.500 0.062 0.000 0.716 1000 K HN 0.392 nan 8.250 nan 0.000 0.444 1001 M N 1.054 120.663 119.600 0.015 0.000 2.149 1001 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 1001 M C 1.709 178.065 176.300 0.092 0.000 1.064 1001 M CA 1.719 57.059 55.300 0.067 0.000 1.102 1001 M CB 0.018 32.683 32.600 0.109 0.000 1.369 1001 M HN 0.010 nan 8.290 nan 0.000 0.408 1002 K N 0.260 120.667 120.400 0.011 0.000 2.031 1002 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 1002 K C 1.967 178.506 176.600 -0.103 0.000 1.049 1002 K CA 1.176 57.445 56.287 -0.030 0.000 0.939 1002 K CB -0.194 32.276 32.500 -0.051 0.000 0.717 1002 K HN 0.359 nan 8.250 nan 0.000 0.438 1003 L N 0.796 121.907 121.223 -0.185 0.000 1.990 1003 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 1003 L C 2.615 179.379 176.870 -0.177 0.000 1.072 1003 L CA 1.424 56.047 54.840 -0.361 0.000 0.755 1003 L CB -0.726 40.858 42.059 -0.792 0.000 0.889 1003 L HN 0.250 nan 8.230 nan 0.000 0.432 1004 A N -0.610 122.198 122.820 -0.020 0.000 1.903 1004 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 1004 A C 2.192 179.903 177.584 0.211 0.000 1.191 1004 A CA 2.210 54.348 52.037 0.168 0.000 0.638 1004 A CB -0.665 18.371 19.000 0.060 0.000 0.823 1004 A HN 0.522 nan 8.150 nan 0.000 0.451 1005 Q N -1.387 118.520 119.800 0.177 0.000 2.050 1005 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 1005 Q C 2.422 178.417 176.000 -0.010 0.000 0.980 1005 Q CA 1.847 57.718 55.803 0.114 0.000 0.840 1005 Q CB -0.179 28.580 28.738 0.035 0.000 0.898 1005 Q HN 0.852 nan 8.270 nan 0.000 0.424 1006 Q N -0.197 119.512 119.800 -0.152 0.000 2.030 1006 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 1006 Q C 0.446 176.254 176.000 -0.320 0.000 0.986 1006 Q CA 1.507 57.102 55.803 -0.347 0.000 0.843 1006 Q CB 0.007 28.348 28.738 -0.663 0.000 0.904 1006 Q HN 0.495 nan 8.270 nan 0.000 0.420 1007 Y N -0.103 120.234 120.300 0.061 0.000 2.676 1007 Y HA 0.228 4.778 4.550 -0.000 0.000 0.331 1007 Y C 0.057 176.019 175.900 0.104 0.000 1.128 1007 Y CA -0.868 57.292 58.100 0.100 0.000 1.360 1007 Y CB 0.490 39.059 38.460 0.181 0.000 1.176 1007 Y HN -0.037 nan 8.280 nan 0.000 0.518 1008 V N 2.764 122.785 119.914 0.177 0.000 2.585 1008 V HA -0.014 4.106 4.120 -0.000 0.000 0.296 1008 V C 0.602 176.771 176.094 0.125 0.000 1.035 1008 V CA -0.096 62.297 62.300 0.155 0.000 1.084 1008 V CB 0.363 32.254 31.823 0.114 0.000 0.953 1008 V HN 0.714 nan 8.190 nan 0.000 0.483 1009 M N 3.344 123.012 119.600 0.114 0.000 3.008 1009 M HA -0.113 4.366 4.480 -0.000 0.000 0.213 1009 M C 0.283 176.635 176.300 0.087 0.000 0.575 1009 M CA 1.420 56.771 55.300 0.084 0.000 0.809 1009 M CB -3.187 29.453 32.600 0.066 0.000 2.887 1009 M HN 1.004 nan 8.290 nan 0.000 0.325 1010 T N -2.580 112.044 114.554 0.115 0.000 2.940 1010 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 1010 T C 1.129 175.862 174.700 0.055 0.000 1.045 1010 T CA 0.097 62.256 62.100 0.099 0.000 1.018 1010 T CB 1.973 70.939 68.868 0.163 0.000 1.151 1010 T HN 0.302 nan 8.240 nan 0.000 0.529 1011 S N 0.700 116.411 115.700 0.017 0.000 2.537 1011 S HA 0.006 4.476 4.470 -0.000 0.000 0.240 1011 S C 1.452 176.016 174.600 -0.060 0.000 0.981 1011 S CA 0.316 58.504 58.200 -0.019 0.000 0.948 1011 S CB -0.726 62.455 63.200 -0.031 0.000 0.759 1011 S HN 0.651 nan 8.310 nan 0.000 0.531 1012 L N 0.527 121.711 121.223 -0.065 0.000 2.640 1012 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 1012 L C 2.654 179.504 176.870 -0.034 0.000 1.123 1012 L CA 0.293 55.035 54.840 -0.163 0.000 0.900 1012 L CB -0.559 41.279 42.059 -0.369 0.000 1.146 1012 L HN 0.458 nan 8.230 nan 0.000 0.484 1013 Q N 1.080 120.933 119.800 0.087 0.000 2.096 1013 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 1013 Q C 2.115 178.157 176.000 0.069 0.000 0.982 1013 Q CA 2.014 57.909 55.803 0.153 0.000 0.850 1013 Q CB 0.042 28.858 28.738 0.131 0.000 0.901 1013 Q HN 0.548 nan 8.270 nan 0.000 0.422 1014 Q N 0.341 120.137 119.800 -0.007 0.000 2.016 1014 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 1014 Q C 1.796 177.741 176.000 -0.092 0.000 0.978 1014 Q CA 1.867 57.646 55.803 -0.041 0.000 0.833 1014 Q CB -0.164 28.545 28.738 -0.049 0.000 0.895 1014 Q HN 0.358 nan 8.270 nan 0.000 0.427 1015 E N -0.453 119.633 120.200 -0.191 0.000 2.331 1015 E HA -0.181 4.168 4.350 -0.000 0.000 0.199 1015 E C 1.257 177.662 176.600 -0.324 0.000 1.008 1015 E CA 1.131 57.353 56.400 -0.296 0.000 0.843 1015 E CB -0.224 29.207 29.700 -0.448 0.000 0.761 1015 E HN 0.480 nan 8.360 nan 0.000 0.507 1016 Y N 0.314 120.602 120.300 -0.021 0.000 2.397 1016 Y HA 0.155 4.705 4.550 -0.000 0.000 0.292 1016 Y C 1.858 177.731 175.900 -0.045 0.000 1.115 1016 Y CA 0.746 58.844 58.100 -0.002 0.000 1.208 1016 Y CB 0.101 38.604 38.460 0.071 0.000 1.046 1016 Y HN -0.002 nan 8.280 nan 0.000 0.552 1017 K N 0.231 120.662 120.400 0.052 0.000 2.103 1017 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 1017 K C 1.910 178.490 176.600 -0.033 0.000 1.052 1017 K CA 0.982 57.237 56.287 -0.053 0.000 0.945 1017 K CB -0.098 32.345 32.500 -0.095 0.000 0.722 1017 K HN 0.251 nan 8.250 nan 0.000 0.443 1018 K N 1.183 121.564 120.400 -0.032 0.000 2.097 1018 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 1018 K C 2.162 178.752 176.600 -0.016 0.000 1.049 1018 K CA 1.319 57.585 56.287 -0.036 0.000 0.933 1018 K CB 0.029 32.494 32.500 -0.058 0.000 0.717 1018 K HN 0.229 nan 8.250 nan 0.000 0.442 1019 Q N -0.022 119.787 119.800 0.014 0.000 2.187 1019 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 1019 Q C 2.052 178.080 176.000 0.046 0.000 0.957 1019 Q CA 0.849 56.679 55.803 0.045 0.000 0.857 1019 Q CB 0.064 28.872 28.738 0.117 0.000 0.929 1019 Q HN 0.302 nan 8.270 nan 0.000 0.453 1020 M N 0.286 119.908 119.600 0.037 0.000 2.067 1020 M HA -0.204 4.275 4.480 -0.000 0.000 0.260 1020 M C 1.944 178.250 176.300 0.010 0.000 1.069 1020 M CA 1.508 56.815 55.300 0.010 0.000 1.117 1020 M CB -0.066 32.507 32.600 -0.045 0.000 1.334 1020 M HN 0.243 nan 8.290 nan 0.000 0.407 1021 L N -1.131 120.092 121.223 -0.000 0.000 2.042 1021 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 1021 L C 2.339 179.234 176.870 0.043 0.000 1.076 1021 L CA 1.454 56.303 54.840 0.015 0.000 0.749 1021 L CB -1.197 40.859 42.059 -0.004 0.000 0.893 1021 L HN 0.336 nan 8.230 nan 0.000 0.432 1022 T N -0.126 114.442 114.554 0.023 0.000 2.788 1022 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 1022 T C 2.001 176.742 174.700 0.068 0.000 1.044 1022 T CA 1.301 63.420 62.100 0.032 0.000 1.139 1022 T CB -0.139 68.733 68.868 0.006 0.000 0.867 1022 T HN 0.460 nan 8.240 nan 0.000 0.454 1023 A N 1.399 124.251 122.820 0.053 0.000 1.873 1023 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 1023 A C 2.650 180.265 177.584 0.052 0.000 1.186 1023 A CA 1.734 53.800 52.037 0.049 0.000 0.616 1023 A CB -1.137 17.886 19.000 0.038 0.000 0.823 1023 A HN 0.488 nan 8.150 nan 0.000 0.442 1024 A N -0.820 122.030 122.820 0.051 0.000 1.877 1024 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 1024 A C 2.023 179.636 177.584 0.048 0.000 1.186 1024 A CA 2.164 54.225 52.037 0.040 0.000 0.620 1024 A CB -0.984 18.037 19.000 0.034 0.000 0.822 1024 A HN 0.806 nan 8.150 nan 0.000 0.443 1025 H N -0.234 118.833 119.070 -0.006 0.000 2.321 1025 H HA 0.003 4.559 4.556 -0.000 0.000 0.300 1025 H C 2.170 177.495 175.328 -0.005 0.000 1.087 1025 H CA 2.056 58.100 56.048 -0.006 0.000 1.319 1025 H CB -0.202 29.556 29.762 -0.006 0.000 1.379 1025 H HN 0.401 nan 8.280 nan 0.000 0.501 1026 A N 0.582 123.483 122.820 0.134 0.000 1.940 1026 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 1026 A C 2.370 179.948 177.584 -0.010 0.000 1.176 1026 A CA 1.571 53.650 52.037 0.071 0.000 0.631 1026 A CB -0.906 18.140 19.000 0.077 0.000 0.814 1026 A HN 0.500 nan 8.150 nan 0.000 0.446 1027 L N -0.176 121.040 121.223 -0.012 0.000 2.012 1027 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 1027 L C 2.706 179.539 176.870 -0.062 0.000 1.073 1027 L CA 2.351 57.175 54.840 -0.027 0.000 0.748 1027 L CB -0.909 41.140 42.059 -0.015 0.000 0.891 1027 L HN 0.344 nan 8.230 nan 0.000 0.431 1028 A N -1.305 121.453 122.820 -0.103 0.000 1.902 1028 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 1028 A C 2.300 179.792 177.584 -0.153 0.000 1.181 1028 A CA 1.986 53.940 52.037 -0.139 0.000 0.623 1028 A CB -1.137 17.750 19.000 -0.188 0.000 0.818 1028 A HN 0.318 nan 8.150 nan 0.000 0.443 1029 V N 0.583 120.380 119.914 -0.196 0.000 2.343 1029 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 1029 V C 1.975 178.029 176.094 -0.067 0.000 1.051 1029 V CA 2.347 64.565 62.300 -0.137 0.000 1.036 1029 V CB -0.713 31.049 31.823 -0.102 0.000 0.654 1029 V HN 0.498 nan 8.190 nan 0.000 0.451 1030 D N -0.078 120.291 120.400 -0.051 0.000 2.312 1030 D HA -0.008 4.632 4.640 -0.000 0.000 0.211 1030 D C 2.052 178.333 176.300 -0.031 0.000 0.964 1030 D CA 1.252 55.234 54.000 -0.028 0.000 0.877 1030 D CB -0.026 40.764 40.800 -0.016 0.000 0.924 1030 D HN 0.461 nan 8.370 nan 0.000 0.515 1031 A N 0.430 123.222 122.820 -0.046 0.000 1.935 1031 A HA -0.078 4.241 4.320 -0.000 0.000 0.214 1031 A C 2.084 179.641 177.584 -0.045 0.000 1.178 1031 A CA 0.767 52.777 52.037 -0.045 0.000 0.640 1031 A CB -0.085 18.880 19.000 -0.058 0.000 0.825 1031 A HN -0.085 nan 8.150 nan 0.000 0.447 1032 K N 0.792 121.161 120.400 -0.052 0.000 2.057 1032 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 1032 K C 1.768 178.357 176.600 -0.018 0.000 1.050 1032 K CA 1.472 57.734 56.287 -0.041 0.000 0.935 1032 K CB -0.502 31.968 32.500 -0.049 0.000 0.715 1032 K HN 0.623 nan 8.250 nan 0.000 0.439 1033 N N 0.807 119.497 118.700 -0.017 0.000 2.309 1033 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 1033 N C 1.868 177.379 175.510 0.000 0.000 1.018 1033 N CA 0.597 53.645 53.050 -0.004 0.000 0.876 1033 N CB 0.072 38.557 38.487 -0.003 0.000 0.972 1033 N HN 0.084 nan 8.380 nan 0.000 0.434 1034 L N 1.462 122.682 121.223 -0.006 0.000 2.072 1034 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 1034 L C 2.214 179.087 176.870 0.006 0.000 1.079 1034 L CA 1.018 55.857 54.840 -0.002 0.000 0.752 1034 L CB -0.787 41.266 42.059 -0.009 0.000 0.906 1034 L HN 0.185 nan 8.230 nan 0.000 0.436 1035 L N -0.787 120.439 121.223 0.005 0.000 2.083 1035 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 1035 L C 1.845 178.738 176.870 0.038 0.000 1.083 1035 L CA 1.927 56.783 54.840 0.026 0.000 0.752 1035 L CB -0.533 41.541 42.059 0.025 0.000 0.899 1035 L HN 0.346 nan 8.230 nan 0.000 0.433 1036 D N -0.759 119.657 120.400 0.027 0.000 2.123 1036 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 1036 D C 2.269 178.584 176.300 0.024 0.000 0.976 1036 D CA 0.947 54.964 54.000 0.028 0.000 0.831 1036 D CB -0.110 40.703 40.800 0.021 0.000 0.974 1036 D HN 0.147 nan 8.370 nan 0.000 0.469 1037 V N 0.844 120.770 119.914 0.020 0.000 2.343 1037 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 1037 V C 2.380 178.489 176.094 0.025 0.000 1.051 1037 V CA 1.144 63.457 62.300 0.021 0.000 1.036 1037 V CB -0.278 31.556 31.823 0.018 0.000 0.654 1037 V HN 0.202 nan 8.190 nan 0.000 0.451 1038 I N -0.228 120.356 120.570 0.025 0.000 2.394 1038 I HA -0.185 3.984 4.170 -0.000 0.000 0.251 1038 I C 2.163 178.299 176.117 0.031 0.000 1.136 1038 I CA 1.218 62.534 61.300 0.027 0.000 1.425 1038 I CB -0.322 37.692 38.000 0.023 0.000 1.079 1038 I HN 0.318 nan 8.210 nan 0.000 0.425 1039 D N 0.363 120.783 120.400 0.034 0.000 2.117 1039 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 1039 D C 2.237 178.551 176.300 0.023 0.000 0.982 1039 D CA 0.990 55.009 54.000 0.031 0.000 0.828 1039 D CB -0.189 40.633 40.800 0.037 0.000 0.967 1039 D HN 0.229 nan 8.370 nan 0.000 0.464 1040 Q N 0.182 119.996 119.800 0.023 0.000 2.170 1040 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 1040 Q C 2.022 178.035 176.000 0.022 0.000 0.976 1040 Q CA 0.982 56.797 55.803 0.020 0.000 0.858 1040 Q CB -0.303 28.447 28.738 0.019 0.000 0.907 1040 Q HN 0.255 nan 8.270 nan 0.000 0.433 1041 A N 0.520 123.357 122.820 0.028 0.000 2.067 1041 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 1041 A C 2.073 179.675 177.584 0.030 0.000 1.156 1041 A CA 0.683 52.741 52.037 0.035 0.000 0.683 1041 A CB -0.177 18.853 19.000 0.049 0.000 0.808 1041 A HN 0.208 nan 8.150 nan 0.000 0.455 1042 R N -0.554 119.961 120.500 0.025 0.000 2.119 1042 R HA 0.138 4.478 4.340 -0.000 0.000 0.222 1042 R C 1.801 178.109 176.300 0.013 0.000 1.088 1042 R CA 0.871 56.983 56.100 0.019 0.000 0.984 1042 R CB -0.318 29.991 30.300 0.016 0.000 0.884 1042 R HN 0.459 nan 8.270 nan 0.000 0.447 1043 L N 0.685 121.915 121.223 0.012 0.000 2.093 1043 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 1043 L C 2.237 179.112 176.870 0.008 0.000 1.085 1043 L CA 1.333 56.178 54.840 0.008 0.000 0.755 1043 L CB -0.330 41.733 42.059 0.007 0.000 0.904 1043 L HN 0.130 nan 8.230 nan 0.000 0.435 1044 K N -0.656 119.751 120.400 0.012 0.000 2.211 1044 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 1044 K C 2.141 178.747 176.600 0.010 0.000 1.050 1044 K CA 1.032 57.325 56.287 0.010 0.000 0.945 1044 K CB 0.070 32.577 32.500 0.013 0.000 0.732 1044 K HN 0.238 nan 8.250 nan 0.000 0.451 1045 M N 0.322 119.930 119.600 0.013 0.000 2.191 1045 M HA -0.024 4.455 4.480 -0.000 0.000 0.262 1045 M C 2.084 178.389 176.300 0.008 0.000 1.083 1045 M CA 1.221 56.529 55.300 0.013 0.000 1.154 1045 M CB -0.510 32.101 32.600 0.019 0.000 1.344 1045 M HN 0.097 nan 8.290 nan 0.000 0.431 1046 L N 0.012 121.240 121.223 0.007 0.000 2.353 1046 L HA -0.065 4.275 4.340 -0.000 0.000 0.220 1046 L C 0.964 177.835 176.870 0.002 0.000 1.133 1046 L CA 0.707 55.549 54.840 0.003 0.000 0.798 1046 L CB -1.077 40.982 42.059 0.001 0.000 0.922 1046 L HN 0.646 nan 8.230 nan 0.000 0.445 1047 G N 0.903 109.704 108.800 0.003 0.000 2.341 1047 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.278 1047 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.278 1047 G C -0.032 174.868 174.900 0.001 0.000 1.111 1047 G CA -0.028 45.073 45.100 0.002 0.000 0.982 1047 G HN 0.427 nan 8.290 nan 0.000 0.502 1048 Q N 0.499 120.299 119.800 0.001 0.000 2.340 1048 Q HA 0.563 4.903 4.340 -0.000 0.000 0.249 1048 Q C 1.419 177.420 176.000 0.000 0.000 0.957 1048 Q CA 0.177 55.980 55.803 0.000 0.000 0.882 1048 Q CB 0.604 29.342 28.738 0.000 0.000 1.235 1048 Q HN 0.596 nan 8.270 nan 0.000 0.439 1049 T N 0.000 114.554 114.554 -0.000 0.000 3.816 1049 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1049 T CA 0.000 62.100 62.100 -0.000 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