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 1ow6_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 0.000 175.487 175.510 -0.038 0.000 1.280 916 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 916 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 917 L N 2.452 123.649 121.223 -0.043 0.000 2.543 917 L HA 0.070 4.409 4.340 -0.000 0.000 0.285 917 L C 0.181 176.996 176.870 -0.092 0.000 1.236 917 L CA 0.348 55.153 54.840 -0.058 0.000 0.871 917 L CB -0.043 41.983 42.059 -0.055 0.000 1.121 917 L HN 0.395 nan 8.230 nan 0.000 0.501 918 D N 2.703 123.054 120.400 -0.082 0.000 2.295 918 D HA 0.091 4.731 4.640 -0.000 0.000 0.248 918 D C 0.459 176.681 176.300 -0.131 0.000 1.154 918 D CA -0.306 53.637 54.000 -0.096 0.000 0.857 918 D CB 0.850 41.614 40.800 -0.061 0.000 1.117 918 D HN 0.235 nan 8.370 nan 0.000 0.468 919 R N 2.751 123.130 120.500 -0.201 0.000 2.427 919 R HA 0.146 4.486 4.340 -0.000 0.000 0.262 919 R C 1.410 177.626 176.300 -0.140 0.000 0.943 919 R CA -0.109 55.828 56.100 -0.271 0.000 1.081 919 R CB -0.289 29.627 30.300 -0.640 0.000 1.166 919 R HN 0.339 nan 8.270 nan 0.000 0.534 920 S N 1.661 117.310 115.700 -0.087 0.000 2.370 920 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 920 S C 0.865 175.455 174.600 -0.017 0.000 1.033 920 S CA 1.189 59.363 58.200 -0.044 0.000 1.011 920 S CB 0.016 63.195 63.200 -0.034 0.000 0.852 920 S HN 0.400 nan 8.310 nan 0.000 0.457 921 N N 1.472 120.164 118.700 -0.014 0.000 2.642 921 N HA 0.123 4.863 4.740 -0.000 0.000 0.308 921 N C -1.656 173.862 175.510 0.013 0.000 1.914 921 N CA -0.032 53.021 53.050 0.006 0.000 0.893 921 N CB 0.828 39.317 38.487 0.003 0.000 1.322 921 N HN 0.163 nan 8.380 nan 0.000 0.490 922 D N 1.047 121.461 120.400 0.023 0.000 2.485 922 D HA 0.188 4.828 4.640 -0.000 0.000 0.229 922 D C 0.891 177.254 176.300 0.104 0.000 1.101 922 D CA -0.286 53.744 54.000 0.049 0.000 0.906 922 D CB 1.063 41.878 40.800 0.024 0.000 1.019 922 D HN -0.180 nan 8.370 nan 0.000 0.516 923 K N 1.653 122.096 120.400 0.071 0.000 2.148 923 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 923 K C 1.869 178.512 176.600 0.071 0.000 1.050 923 K CA 0.488 56.815 56.287 0.066 0.000 0.942 923 K CB -0.175 32.349 32.500 0.039 0.000 0.724 923 K HN 0.245 nan 8.250 nan 0.000 0.446 924 V N 0.180 120.138 119.914 0.074 0.000 2.343 924 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 924 V C 1.960 178.100 176.094 0.076 0.000 1.051 924 V CA 1.883 64.220 62.300 0.062 0.000 1.036 924 V CB -0.536 31.325 31.823 0.062 0.000 0.654 924 V HN 0.310 nan 8.190 nan 0.000 0.451 925 Y N 0.852 121.152 120.300 0.001 0.000 2.293 925 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 925 Y C 2.554 178.454 175.900 0.001 0.000 1.137 925 Y CA 2.142 60.242 58.100 0.001 0.000 1.202 925 Y CB -0.103 38.357 38.460 0.001 0.000 0.990 925 Y HN 0.367 nan 8.280 nan 0.000 0.537 926 E N -0.285 120.002 120.200 0.145 0.000 2.072 926 E HA -0.207 4.142 4.350 -0.000 0.000 0.191 926 E C 1.652 178.228 176.600 -0.040 0.000 0.985 926 E CA 1.291 57.729 56.400 0.064 0.000 0.801 926 E CB -0.067 29.697 29.700 0.107 0.000 0.750 926 E HN 0.470 nan 8.360 nan 0.000 0.452 927 N N -0.106 118.578 118.700 -0.026 0.000 2.300 927 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 927 N C 1.745 177.217 175.510 -0.064 0.000 1.016 927 N CA 0.603 53.634 53.050 -0.032 0.000 0.876 927 N CB -0.017 38.464 38.487 -0.011 0.000 0.979 927 N HN 0.028 nan 8.380 nan 0.000 0.432 928 V N 0.639 120.493 119.914 -0.099 0.000 2.427 928 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 928 V C 2.057 178.046 176.094 -0.174 0.000 1.051 928 V CA 1.552 63.776 62.300 -0.127 0.000 1.048 928 V CB -0.754 30.978 31.823 -0.152 0.000 0.666 928 V HN 0.312 nan 8.190 nan 0.000 0.456 929 T N 0.239 114.634 114.554 -0.265 0.000 2.788 929 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 929 T C 1.842 176.471 174.700 -0.117 0.000 1.044 929 T CA 1.500 63.461 62.100 -0.232 0.000 1.139 929 T CB -0.425 68.265 68.868 -0.297 0.000 0.867 929 T HN 0.626 nan 8.240 nan 0.000 0.454 930 G N 1.002 109.749 108.800 -0.089 0.000 2.403 930 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 930 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 930 G C 1.492 176.366 174.900 -0.044 0.000 1.154 930 G CA 0.458 45.528 45.100 -0.050 0.000 0.784 930 G HN 0.419 nan 8.290 nan 0.000 0.538 931 L N 0.951 122.143 121.223 -0.051 0.000 2.072 931 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 931 L C 2.838 179.685 176.870 -0.038 0.000 1.079 931 L CA 1.325 56.142 54.840 -0.038 0.000 0.752 931 L CB -0.533 41.504 42.059 -0.037 0.000 0.906 931 L HN 0.056 nan 8.230 nan 0.000 0.436 932 V N -0.117 119.766 119.914 -0.052 0.000 2.332 932 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 932 V C 2.654 178.727 176.094 -0.035 0.000 1.055 932 V CA 2.090 64.362 62.300 -0.046 0.000 1.038 932 V CB -0.728 31.058 31.823 -0.062 0.000 0.651 932 V HN 0.452 nan 8.190 nan 0.000 0.450 933 K N -0.142 120.236 120.400 -0.037 0.000 2.057 933 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 933 K C 2.287 178.877 176.600 -0.017 0.000 1.049 933 K CA 1.499 57.771 56.287 -0.025 0.000 0.931 933 K CB -0.367 32.119 32.500 -0.024 0.000 0.714 933 K HN 0.491 nan 8.250 nan 0.000 0.440 934 A N 0.641 123.451 122.820 -0.018 0.000 1.898 934 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 934 A C 2.256 179.834 177.584 -0.010 0.000 1.181 934 A CA 1.198 53.228 52.037 -0.012 0.000 0.620 934 A CB -0.532 18.461 19.000 -0.012 0.000 0.819 934 A HN 0.086 nan 8.150 nan 0.000 0.442 935 V N 0.225 120.131 119.914 -0.013 0.000 2.392 935 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 935 V C 2.340 178.430 176.094 -0.008 0.000 1.059 935 V CA 2.031 64.325 62.300 -0.011 0.000 1.051 935 V CB -0.585 31.229 31.823 -0.014 0.000 0.658 935 V HN 0.577 nan 8.190 nan 0.000 0.455 936 I N -0.414 120.151 120.570 -0.009 0.000 2.500 936 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 936 I C 2.521 178.637 176.117 -0.001 0.000 1.142 936 I CA 1.322 62.619 61.300 -0.006 0.000 1.451 936 I CB -0.209 37.786 38.000 -0.008 0.000 1.093 936 I HN 0.396 nan 8.210 nan 0.000 0.430 937 E N 1.061 121.260 120.200 -0.001 0.000 2.152 937 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 937 E C 2.343 178.946 176.600 0.004 0.000 0.983 937 E CA 0.845 57.247 56.400 0.003 0.000 0.818 937 E CB 0.081 29.782 29.700 0.002 0.000 0.758 937 E HN 0.335 nan 8.360 nan 0.000 0.467 938 M N 0.272 119.873 119.600 0.002 0.000 2.132 938 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 938 M C 2.024 178.326 176.300 0.004 0.000 1.065 938 M CA 1.367 56.668 55.300 0.003 0.000 1.122 938 M CB 0.023 32.623 32.600 -0.000 0.000 1.365 938 M HN 0.055 nan 8.290 nan 0.000 0.411 939 S N 0.624 116.325 115.700 0.003 0.000 2.395 939 S HA -0.078 4.391 4.470 -0.000 0.000 0.225 939 S C 1.858 176.463 174.600 0.008 0.000 1.027 939 S CA 1.388 59.590 58.200 0.004 0.000 0.965 939 S CB -0.329 62.871 63.200 0.001 0.000 0.812 939 S HN 0.724 nan 8.310 nan 0.000 0.482 940 S N 1.851 117.557 115.700 0.009 0.000 2.442 940 S HA 0.014 4.483 4.470 -0.000 0.000 0.236 940 S C 1.546 176.158 174.600 0.019 0.000 1.007 940 S CA 0.764 58.973 58.200 0.014 0.000 0.965 940 S CB -0.245 62.964 63.200 0.015 0.000 0.773 940 S HN 0.375 nan 8.310 nan 0.000 0.504 941 K N 0.196 120.606 120.400 0.016 0.000 2.323 941 K HA 0.352 4.671 4.320 -0.000 0.000 0.197 941 K C 1.697 178.307 176.600 0.016 0.000 1.043 941 K CA 0.360 56.657 56.287 0.017 0.000 0.997 941 K CB -0.054 32.455 32.500 0.014 0.000 0.807 941 K HN 0.425 nan 8.250 nan 0.000 0.497 942 I N 0.607 121.185 120.570 0.013 0.000 2.716 942 I HA -0.112 4.058 4.170 -0.000 0.000 0.259 942 I C 1.025 177.150 176.117 0.014 0.000 1.172 942 I CA 0.633 61.940 61.300 0.012 0.000 1.478 942 I CB 0.346 38.351 38.000 0.008 0.000 1.104 942 I HN 0.127 nan 8.210 nan 0.000 0.439 943 Q N 0.794 120.603 119.800 0.016 0.000 2.215 943 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 943 Q C -2.361 173.656 176.000 0.028 0.000 0.972 943 Q CA -1.878 53.937 55.803 0.018 0.000 0.889 943 Q CB 1.750 30.497 28.738 0.014 0.000 1.281 943 Q HN -0.059 nan 8.270 nan 0.000 0.456 944 P HA 0.315 nan 4.420 nan 0.000 0.292 944 P C -1.719 175.611 177.300 0.050 0.000 1.283 944 P CA -0.515 62.615 63.100 0.050 0.000 0.835 944 P CB 1.324 33.056 31.700 0.053 0.000 1.017 945 A N 4.186 127.051 122.820 0.075 0.000 2.354 945 A HA 0.516 4.836 4.320 -0.000 0.000 0.269 945 A C -2.125 175.457 177.584 -0.004 0.000 1.109 945 A CA -1.584 50.480 52.037 0.045 0.000 0.800 945 A CB -0.687 18.361 19.000 0.081 0.000 1.045 945 A HN 0.438 nan 8.150 nan 0.000 0.489 946 P HA 0.113 nan 4.420 nan 0.000 0.264 946 P C -2.124 174.946 177.300 -0.384 0.000 1.229 946 P CA -0.935 62.080 63.100 -0.142 0.000 0.780 946 P CB 0.358 31.994 31.700 -0.108 0.000 0.808 947 P HA -0.284 nan 4.420 nan 0.000 0.226 947 P C 1.378 178.015 177.300 -1.104 0.000 1.154 947 P CA 2.091 64.458 63.100 -1.221 0.000 0.901 947 P CB -0.203 31.339 31.700 -0.263 0.000 0.788 948 E N -0.415 119.504 120.200 -0.469 0.000 2.265 948 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 948 E C 1.790 178.237 176.600 -0.254 0.000 0.996 948 E CA 1.215 57.446 56.400 -0.282 0.000 0.832 948 E CB -1.000 28.611 29.700 -0.148 0.000 0.756 948 E HN 0.347 nan 8.360 nan 0.000 0.491 949 E N -0.139 119.883 120.200 -0.296 0.000 2.489 949 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 949 E C 0.199 176.768 176.600 -0.051 0.000 1.057 949 E CA 0.092 56.409 56.400 -0.139 0.000 0.866 949 E CB 0.162 29.806 29.700 -0.093 0.000 0.916 949 E HN 0.623 nan 8.360 nan 0.000 0.500 950 Y N -3.348 116.958 120.300 0.011 0.000 2.507 950 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 950 Y C 1.326 177.231 175.900 0.009 0.000 1.171 950 Y CA -0.539 57.568 58.100 0.012 0.000 1.238 950 Y CB -0.724 37.747 38.460 0.018 0.000 1.148 950 Y HN -0.172 nan 8.280 nan 0.000 0.525 951 V N 1.928 121.975 119.914 0.222 0.000 2.307 951 V HA -0.132 3.987 4.120 -0.000 0.000 0.245 951 V C -0.283 175.868 176.094 0.095 0.000 1.045 951 V CA 1.884 64.275 62.300 0.152 0.000 1.024 951 V CB -1.596 30.276 31.823 0.081 0.000 0.651 951 V HN 0.248 nan 8.190 nan 0.000 0.449 952 P HA -0.155 nan 4.420 nan 0.000 0.218 952 P C 1.891 179.223 177.300 0.052 0.000 1.148 952 P CA 1.588 64.716 63.100 0.047 0.000 0.822 952 P CB -0.056 31.665 31.700 0.034 0.000 0.784 953 M N -1.418 118.228 119.600 0.077 0.000 2.123 953 M HA -0.111 4.368 4.480 -0.000 0.000 0.263 953 M C 1.822 178.151 176.300 0.049 0.000 1.069 953 M CA 1.511 56.852 55.300 0.068 0.000 1.133 953 M CB -0.595 32.066 32.600 0.102 0.000 1.356 953 M HN -0.250 nan 8.290 nan 0.000 0.415 954 V N 0.066 120.014 119.914 0.057 0.000 2.626 954 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 954 V C 2.098 178.206 176.094 0.023 0.000 1.067 954 V CA 1.557 63.873 62.300 0.027 0.000 1.081 954 V CB -0.708 31.127 31.823 0.020 0.000 0.686 954 V HN 0.422 nan 8.190 nan 0.000 0.468 955 K N -0.070 120.348 120.400 0.031 0.000 2.026 955 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 955 K C 2.244 178.853 176.600 0.016 0.000 1.048 955 K CA 1.543 57.843 56.287 0.022 0.000 0.929 955 K CB -0.149 32.364 32.500 0.023 0.000 0.713 955 K HN 0.525 nan 8.250 nan 0.000 0.439 956 E N 0.245 120.456 120.200 0.019 0.000 2.085 956 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 956 E C 2.019 178.625 176.600 0.009 0.000 0.994 956 E CA 1.361 57.769 56.400 0.014 0.000 0.801 956 E CB -0.066 29.643 29.700 0.016 0.000 0.743 956 E HN 0.080 nan 8.360 nan 0.000 0.453 957 V N 0.882 120.801 119.914 0.008 0.000 2.343 957 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 957 V C 2.401 178.495 176.094 0.000 0.000 1.051 957 V CA 2.015 64.317 62.300 0.002 0.000 1.036 957 V CB -0.952 30.871 31.823 -0.000 0.000 0.654 957 V HN 0.391 nan 8.190 nan 0.000 0.451 958 G N -0.142 108.660 108.800 0.002 0.000 2.422 958 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 958 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 958 G C 1.580 176.480 174.900 -0.000 0.000 1.146 958 G CA 1.173 46.274 45.100 0.001 0.000 0.769 958 G HN 0.469 nan 8.290 nan 0.000 0.547 959 L N 1.198 122.422 121.223 0.002 0.000 2.093 959 L HA 0.263 4.602 4.340 -0.000 0.000 0.208 959 L C 2.888 179.757 176.870 -0.001 0.000 1.085 959 L CA 2.141 56.981 54.840 0.001 0.000 0.755 959 L CB -0.637 41.424 42.059 0.003 0.000 0.904 959 L HN 0.193 nan 8.230 nan 0.000 0.435 960 A N -0.763 122.056 122.820 -0.002 0.000 1.968 960 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 960 A C 2.161 179.742 177.584 -0.006 0.000 1.169 960 A CA 1.497 53.532 52.037 -0.003 0.000 0.638 960 A CB -0.812 18.186 19.000 -0.003 0.000 0.812 960 A HN 0.490 nan 8.150 nan 0.000 0.446 961 L N -0.461 120.759 121.223 -0.006 0.000 2.156 961 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 961 L C 2.246 179.111 176.870 -0.008 0.000 1.095 961 L CA 1.569 56.404 54.840 -0.008 0.000 0.770 961 L CB -0.502 41.553 42.059 -0.008 0.000 0.914 961 L HN 0.287 nan 8.230 nan 0.000 0.439 962 R N -1.157 119.339 120.500 -0.006 0.000 2.092 962 R HA -0.081 4.258 4.340 -0.000 0.000 0.231 962 R C 2.011 178.307 176.300 -0.007 0.000 1.119 962 R CA 1.700 57.796 56.100 -0.006 0.000 0.970 962 R CB -0.533 29.764 30.300 -0.005 0.000 0.864 962 R HN 0.400 nan 8.270 nan 0.000 0.440 963 T N 1.837 116.387 114.554 -0.007 0.000 2.746 963 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 963 T C 1.729 176.423 174.700 -0.009 0.000 1.039 963 T CA 1.093 63.189 62.100 -0.007 0.000 1.142 963 T CB -0.193 68.672 68.868 -0.005 0.000 0.866 963 T HN 0.118 nan 8.240 nan 0.000 0.444 964 L N 1.015 122.232 121.223 -0.010 0.000 2.017 964 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 964 L C 2.120 178.982 176.870 -0.014 0.000 1.073 964 L CA 1.656 56.489 54.840 -0.012 0.000 0.745 964 L CB -0.679 41.373 42.059 -0.012 0.000 0.894 964 L HN 0.228 nan 8.230 nan 0.000 0.432 965 L N -0.552 120.663 121.223 -0.014 0.000 2.141 965 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 965 L C 2.675 179.534 176.870 -0.018 0.000 1.094 965 L CA 0.936 55.767 54.840 -0.016 0.000 0.763 965 L CB -0.927 41.124 42.059 -0.014 0.000 0.908 965 L HN 0.428 nan 8.230 nan 0.000 0.437 966 A N -0.270 122.541 122.820 -0.015 0.000 1.873 966 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 966 A C 2.370 179.943 177.584 -0.018 0.000 1.186 966 A CA 2.234 54.262 52.037 -0.016 0.000 0.616 966 A CB -0.854 18.139 19.000 -0.012 0.000 0.823 966 A HN 0.326 nan 8.150 nan 0.000 0.442 967 T N -0.248 114.296 114.554 -0.016 0.000 2.708 967 T HA -0.124 4.225 4.350 -0.000 0.000 0.266 967 T C 1.867 176.554 174.700 -0.022 0.000 1.037 967 T CA 1.639 63.729 62.100 -0.017 0.000 1.146 967 T CB -0.418 68.442 68.868 -0.014 0.000 0.865 967 T HN 0.137 nan 8.240 nan 0.000 0.435 968 V N 1.880 121.779 119.914 -0.025 0.000 2.407 968 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 968 V C 2.353 178.420 176.094 -0.046 0.000 1.055 968 V CA 1.603 63.883 62.300 -0.032 0.000 1.049 968 V CB -0.548 31.257 31.823 -0.030 0.000 0.662 968 V HN 0.412 nan 8.190 nan 0.000 0.455 969 D N -0.024 120.351 120.400 -0.041 0.000 2.182 969 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 969 D C 2.128 178.397 176.300 -0.053 0.000 0.986 969 D CA 1.154 55.124 54.000 -0.049 0.000 0.847 969 D CB -0.048 40.731 40.800 -0.035 0.000 0.942 969 D HN 0.550 nan 8.370 nan 0.000 0.467 970 E N -0.948 119.228 120.200 -0.039 0.000 2.479 970 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 970 E C 1.048 177.628 176.600 -0.034 0.000 1.049 970 E CA 0.243 56.624 56.400 -0.032 0.000 0.870 970 E CB 0.462 30.150 29.700 -0.021 0.000 0.944 970 E HN 0.117 nan 8.360 nan 0.000 0.492 971 T N 0.372 114.900 114.554 -0.043 0.000 3.015 971 T HA 0.135 4.485 4.350 -0.000 0.000 0.250 971 T C 1.838 176.503 174.700 -0.059 0.000 1.057 971 T CA -0.139 61.939 62.100 -0.037 0.000 1.066 971 T CB 0.245 69.096 68.868 -0.029 0.000 0.959 971 T HN 0.075 nan 8.240 nan 0.000 0.488 972 I N 1.906 122.408 120.570 -0.113 0.000 2.151 972 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 972 I C -0.836 175.147 176.117 -0.224 0.000 1.080 972 I CA 1.479 62.638 61.300 -0.236 0.000 1.339 972 I CB -1.091 36.691 38.000 -0.364 0.000 1.039 972 I HN 0.163 nan 8.210 nan 0.000 0.409 973 P HA -0.144 nan 4.420 nan 0.000 0.219 973 P C 1.406 178.747 177.300 0.069 0.000 1.146 973 P CA 1.312 64.416 63.100 0.007 0.000 0.808 973 P CB -0.043 31.656 31.700 -0.002 0.000 0.779 974 L N -2.525 118.721 121.223 0.038 0.000 2.591 974 L HA 0.128 4.468 4.340 -0.000 0.000 0.228 974 L C 0.695 177.603 176.870 0.064 0.000 1.133 974 L CA 0.077 54.944 54.840 0.045 0.000 0.880 974 L CB -0.559 41.513 42.059 0.021 0.000 1.033 974 L HN -0.036 nan 8.230 nan 0.000 0.450 975 L N -0.765 120.526 121.223 0.112 0.000 2.333 975 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 975 L C -2.361 174.615 176.870 0.176 0.000 1.010 975 L CA -2.261 52.650 54.840 0.118 0.000 0.818 975 L CB 1.153 43.272 42.059 0.099 0.000 1.306 975 L HN -0.298 nan 8.230 nan 0.000 0.430 976 P HA -0.058 nan 4.420 nan 0.000 0.263 976 P C 0.179 177.398 177.300 -0.136 0.000 1.175 976 P CA 0.178 63.273 63.100 -0.008 0.000 0.761 976 P CB 0.774 32.469 31.700 -0.008 0.000 0.794 977 A N 3.574 126.170 122.820 -0.373 0.000 2.024 977 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 977 A C 2.195 179.570 177.584 -0.348 0.000 1.164 977 A CA 2.101 53.683 52.037 -0.759 0.000 0.643 977 A CB -1.615 17.096 19.000 -0.482 0.000 0.806 977 A HN 0.607 nan 8.150 nan 0.000 0.451 978 S N -0.272 115.330 115.700 -0.165 0.000 2.462 978 S HA -0.182 4.288 4.470 -0.000 0.000 0.243 978 S C 1.562 176.146 174.600 -0.027 0.000 1.003 978 S CA 2.172 60.328 58.200 -0.073 0.000 0.970 978 S CB -0.941 62.232 63.200 -0.044 0.000 0.762 978 S HN 0.890 nan 8.310 nan 0.000 0.510 979 T N -3.259 111.299 114.554 0.008 0.000 2.959 979 T HA 0.288 4.638 4.350 -0.000 0.000 0.254 979 T C 1.331 176.123 174.700 0.153 0.000 1.003 979 T CA 0.081 62.226 62.100 0.074 0.000 0.950 979 T CB -0.762 68.157 68.868 0.084 0.000 1.090 979 T HN 0.599 nan 8.240 nan 0.000 0.503 980 H N 0.991 120.061 119.070 -0.001 0.000 2.394 980 H HA -0.034 4.521 4.556 -0.001 0.000 0.297 980 H C 2.610 177.938 175.328 -0.000 0.000 1.113 980 H CA 1.167 57.214 56.048 -0.001 0.000 1.277 980 H CB 0.117 29.878 29.762 -0.000 0.000 1.370 980 H HN 0.128 nan 8.280 nan 0.000 0.506 981 R N 0.892 121.472 120.500 0.132 0.000 2.075 981 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 981 R C 2.174 178.501 176.300 0.044 0.000 1.114 981 R CA 0.607 56.748 56.100 0.069 0.000 0.972 981 R CB -0.163 30.165 30.300 0.047 0.000 0.869 981 R HN 0.475 nan 8.270 nan 0.000 0.437 982 E N 0.471 120.696 120.200 0.042 0.000 2.118 982 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 982 E C 1.984 178.597 176.600 0.022 0.000 0.992 982 E CA 1.056 57.472 56.400 0.027 0.000 0.804 982 E CB -0.005 29.710 29.700 0.025 0.000 0.741 982 E HN 0.304 nan 8.360 nan 0.000 0.458 983 I N 0.319 120.905 120.570 0.027 0.000 2.353 983 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 983 I C 2.210 178.328 176.117 0.001 0.000 1.119 983 I CA 0.867 62.173 61.300 0.010 0.000 1.417 983 I CB -0.125 37.877 38.000 0.003 0.000 1.078 983 I HN 0.063 nan 8.210 nan 0.000 0.421 984 E N 0.298 120.502 120.200 0.008 0.000 2.150 984 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 984 E C 2.195 178.797 176.600 0.003 0.000 0.985 984 E CA 1.108 57.509 56.400 0.001 0.000 0.814 984 E CB 0.142 29.848 29.700 0.010 0.000 0.752 984 E HN 0.270 nan 8.360 nan 0.000 0.466 985 M N -0.500 119.105 119.600 0.008 0.000 2.200 985 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 985 M C 2.262 178.564 176.300 0.004 0.000 1.066 985 M CA 1.013 56.317 55.300 0.007 0.000 1.127 985 M CB -0.859 31.747 32.600 0.010 0.000 1.379 985 M HN 0.128 nan 8.290 nan 0.000 0.420 986 A N -0.433 122.388 122.820 0.002 0.000 2.015 986 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 986 A C 2.136 179.717 177.584 -0.004 0.000 1.163 986 A CA 1.233 53.269 52.037 -0.001 0.000 0.646 986 A CB -0.510 18.489 19.000 -0.001 0.000 0.806 986 A HN 0.582 nan 8.150 nan 0.000 0.448 987 Q N -0.722 119.074 119.800 -0.006 0.000 2.083 987 Q HA -0.079 4.260 4.340 -0.000 0.000 0.198 987 Q C 2.091 178.087 176.000 -0.006 0.000 0.969 987 Q CA 1.304 57.101 55.803 -0.009 0.000 0.838 987 Q CB -0.119 28.612 28.738 -0.013 0.000 0.900 987 Q HN 0.608 nan 8.270 nan 0.000 0.436 988 K N 0.485 120.883 120.400 -0.003 0.000 2.097 988 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 988 K C 2.040 178.639 176.600 -0.001 0.000 1.050 988 K CA 0.678 56.964 56.287 -0.002 0.000 0.938 988 K CB -0.051 32.449 32.500 0.001 0.000 0.718 988 K HN 0.071 nan 8.250 nan 0.000 0.442 989 L N 1.341 122.564 121.223 0.000 0.000 2.093 989 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 989 L C 1.787 178.657 176.870 -0.000 0.000 1.085 989 L CA 1.393 56.234 54.840 0.001 0.000 0.755 989 L CB -0.230 41.830 42.059 0.002 0.000 0.904 989 L HN 0.141 nan 8.230 nan 0.000 0.435 990 L N -0.511 120.710 121.223 -0.003 0.000 2.046 990 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 990 L C 2.349 179.216 176.870 -0.005 0.000 1.077 990 L CA 1.153 55.990 54.840 -0.006 0.000 0.747 990 L CB -0.700 41.354 42.059 -0.009 0.000 0.896 990 L HN 0.365 nan 8.230 nan 0.000 0.432 991 N N -0.741 117.957 118.700 -0.004 0.000 2.166 991 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 991 N C 2.080 177.589 175.510 -0.002 0.000 1.019 991 N CA 1.557 54.605 53.050 -0.004 0.000 0.856 991 N CB -0.135 38.350 38.487 -0.004 0.000 0.993 991 N HN 0.176 nan 8.380 nan 0.000 0.426 992 S N 0.946 116.646 115.700 -0.000 0.000 2.368 992 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 992 S C 1.164 175.765 174.600 0.003 0.000 1.030 992 S CA 1.273 59.474 58.200 0.002 0.000 0.999 992 S CB -0.111 63.091 63.200 0.003 0.000 0.844 992 S HN 0.213 nan 8.310 nan 0.000 0.459 993 D N 0.944 121.345 120.400 0.002 0.000 2.183 993 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 993 D C 1.823 178.124 176.300 0.001 0.000 0.969 993 D CA 0.561 54.564 54.000 0.005 0.000 0.842 993 D CB -0.464 40.339 40.800 0.004 0.000 0.957 993 D HN 0.370 nan 8.370 nan 0.000 0.484 994 L N 1.091 122.313 121.223 -0.002 0.000 2.141 994 L HA 0.075 4.414 4.340 -0.000 0.000 0.209 994 L C 2.087 178.954 176.870 -0.005 0.000 1.094 994 L CA 1.518 56.355 54.840 -0.004 0.000 0.763 994 L CB -0.865 41.191 42.059 -0.005 0.000 0.908 994 L HN 0.009 nan 8.230 nan 0.000 0.437 995 G N -0.617 108.181 108.800 -0.003 0.000 2.545 995 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 995 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 995 G C 1.386 176.284 174.900 -0.003 0.000 1.218 995 G CA 0.901 46.000 45.100 -0.003 0.000 0.787 995 G HN 0.530 nan 8.290 nan 0.000 0.571 996 E N -0.089 120.112 120.200 0.002 0.000 2.160 996 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 996 E C 2.351 178.950 176.600 -0.000 0.000 0.991 996 E CA 0.925 57.328 56.400 0.005 0.000 0.810 996 E CB -0.155 29.553 29.700 0.013 0.000 0.742 996 E HN 0.394 nan 8.360 nan 0.000 0.466 997 L N 0.495 121.715 121.223 -0.006 0.000 2.131 997 L HA -0.023 4.316 4.340 -0.000 0.000 0.206 997 L C 1.924 178.777 176.870 -0.029 0.000 1.087 997 L CA 1.296 56.126 54.840 -0.016 0.000 0.767 997 L CB -0.070 41.979 42.059 -0.017 0.000 0.917 997 L HN 0.068 nan 8.230 nan 0.000 0.441 998 I N 0.043 120.600 120.570 -0.021 0.000 2.226 998 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 998 I C 2.065 178.166 176.117 -0.027 0.000 1.100 998 I CA 1.051 62.338 61.300 -0.020 0.000 1.374 998 I CB -0.532 37.461 38.000 -0.012 0.000 1.057 998 I HN 0.378 nan 8.210 nan 0.000 0.413 999 N N 1.305 119.990 118.700 -0.025 0.000 2.018 999 N HA -0.192 4.547 4.740 -0.000 0.000 0.196 999 N C 1.730 177.206 175.510 -0.057 0.000 1.043 999 N CA 1.364 54.393 53.050 -0.035 0.000 0.856 999 N CB -0.267 38.208 38.487 -0.020 0.000 1.042 999 N HN 0.170 nan 8.380 nan 0.000 0.423 1000 K N 0.624 121.003 120.400 -0.036 0.000 2.209 1000 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 1000 K C 1.935 178.500 176.600 -0.057 0.000 1.048 1000 K CA 0.465 56.736 56.287 -0.027 0.000 0.940 1000 K CB -0.370 32.153 32.500 0.039 0.000 0.729 1000 K HN 0.413 nan 8.250 nan 0.000 0.451 1001 M N 0.882 120.439 119.600 -0.073 0.000 2.200 1001 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 1001 M C 1.596 177.899 176.300 0.005 0.000 1.066 1001 M CA 1.632 56.878 55.300 -0.090 0.000 1.127 1001 M CB 0.074 32.626 32.600 -0.081 0.000 1.379 1001 M HN -0.062 nan 8.290 nan 0.000 0.420 1002 K N 0.445 120.828 120.400 -0.029 0.000 2.062 1002 K HA -0.029 4.290 4.320 -0.000 0.000 0.205 1002 K C 1.954 178.491 176.600 -0.105 0.000 1.051 1002 K CA 1.169 57.431 56.287 -0.041 0.000 0.941 1002 K CB -0.230 32.236 32.500 -0.056 0.000 0.719 1002 K HN 0.360 nan 8.250 nan 0.000 0.440 1003 L N 0.752 121.867 121.223 -0.179 0.000 2.012 1003 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 1003 L C 2.599 179.364 176.870 -0.175 0.000 1.073 1003 L CA 1.345 55.983 54.840 -0.337 0.000 0.748 1003 L CB -0.590 41.057 42.059 -0.688 0.000 0.891 1003 L HN 0.236 nan 8.230 nan 0.000 0.431 1004 A N -0.726 122.087 122.820 -0.012 0.000 1.933 1004 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 1004 A C 2.181 179.899 177.584 0.223 0.000 1.175 1004 A CA 1.513 53.683 52.037 0.221 0.000 0.628 1004 A CB -0.443 18.701 19.000 0.239 0.000 0.814 1004 A HN 0.458 nan 8.150 nan 0.000 0.444 1005 Q N -1.036 118.862 119.800 0.163 0.000 2.170 1005 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 1005 Q C 2.250 178.244 176.000 -0.011 0.000 0.976 1005 Q CA 1.601 57.456 55.803 0.087 0.000 0.858 1005 Q CB -0.126 28.642 28.738 0.051 0.000 0.907 1005 Q HN 0.843 nan 8.270 nan 0.000 0.433 1006 Q N -0.480 119.250 119.800 -0.116 0.000 2.079 1006 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 1006 Q C 0.518 176.353 176.000 -0.274 0.000 0.974 1006 Q CA 1.226 56.845 55.803 -0.306 0.000 0.840 1006 Q CB 0.171 28.545 28.738 -0.606 0.000 0.898 1006 Q HN 0.524 nan 8.270 nan 0.000 0.430 1007 Y N -0.507 119.824 120.300 0.053 0.000 2.571 1007 Y HA 0.217 4.767 4.550 -0.000 0.000 0.275 1007 Y C 0.207 176.160 175.900 0.087 0.000 1.179 1007 Y CA -0.938 57.215 58.100 0.089 0.000 1.242 1007 Y CB 1.040 39.604 38.460 0.173 0.000 1.126 1007 Y HN -0.061 nan 8.280 nan 0.000 0.524 1008 V N 2.921 122.938 119.914 0.171 0.000 2.644 1008 V HA -0.188 3.932 4.120 -0.000 0.000 0.305 1008 V C 0.793 176.945 176.094 0.097 0.000 1.053 1008 V CA 0.551 62.921 62.300 0.117 0.000 1.186 1008 V CB 0.205 32.059 31.823 0.052 0.000 0.895 1008 V HN 0.706 nan 8.190 nan 0.000 0.490 1009 M N 2.753 122.403 119.600 0.083 0.000 2.961 1009 M HA -0.142 4.337 4.480 -0.000 0.000 0.198 1009 M C 0.513 176.856 176.300 0.072 0.000 0.610 1009 M CA 1.640 56.978 55.300 0.063 0.000 0.755 1009 M CB -3.196 29.431 32.600 0.045 0.000 2.707 1009 M HN 1.008 nan 8.290 nan 0.000 0.299 1010 T N -1.622 112.996 114.554 0.106 0.000 2.897 1010 T HA 0.536 4.885 4.350 -0.000 0.000 0.278 1010 T C 1.251 175.986 174.700 0.058 0.000 0.981 1010 T CA 0.120 62.276 62.100 0.093 0.000 0.973 1010 T CB 1.613 70.571 68.868 0.150 0.000 1.092 1010 T HN 0.336 nan 8.240 nan 0.000 0.543 1011 S N 0.243 115.957 115.700 0.023 0.000 2.537 1011 S HA 0.004 4.474 4.470 -0.000 0.000 0.240 1011 S C 1.566 176.137 174.600 -0.047 0.000 0.981 1011 S CA 0.183 58.377 58.200 -0.011 0.000 0.948 1011 S CB -0.600 62.585 63.200 -0.024 0.000 0.759 1011 S HN 0.616 nan 8.310 nan 0.000 0.531 1012 L N 0.733 121.923 121.223 -0.055 0.000 2.585 1012 L HA 0.200 4.540 4.340 -0.000 0.000 0.226 1012 L C 2.664 179.532 176.870 -0.004 0.000 1.113 1012 L CA 0.480 55.232 54.840 -0.146 0.000 0.876 1012 L CB -0.781 41.035 42.059 -0.405 0.000 1.072 1012 L HN 0.499 nan 8.230 nan 0.000 0.468 1013 Q N 0.855 120.715 119.800 0.099 0.000 2.084 1013 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 1013 Q C 2.100 178.173 176.000 0.122 0.000 0.978 1013 Q CA 1.890 57.804 55.803 0.185 0.000 0.844 1013 Q CB 0.113 28.944 28.738 0.155 0.000 0.898 1013 Q HN 0.557 nan 8.270 nan 0.000 0.426 1014 Q N 0.344 120.166 119.800 0.036 0.000 2.020 1014 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 1014 Q C 1.862 177.835 176.000 -0.045 0.000 0.982 1014 Q CA 1.897 57.704 55.803 0.006 0.000 0.838 1014 Q CB -0.176 28.549 28.738 -0.021 0.000 0.899 1014 Q HN 0.346 nan 8.270 nan 0.000 0.423 1015 E N -0.598 119.510 120.200 -0.153 0.000 2.267 1015 E HA -0.194 4.155 4.350 -0.000 0.000 0.197 1015 E C 1.208 177.626 176.600 -0.304 0.000 0.998 1015 E CA 1.274 57.511 56.400 -0.271 0.000 0.830 1015 E CB -0.210 29.223 29.700 -0.444 0.000 0.751 1015 E HN 0.545 nan 8.360 nan 0.000 0.491 1016 Y N 0.439 120.749 120.300 0.018 0.000 2.448 1016 Y HA 0.129 4.678 4.550 -0.000 0.000 0.289 1016 Y C 1.867 177.775 175.900 0.013 0.000 1.114 1016 Y CA 0.617 58.740 58.100 0.038 0.000 1.235 1016 Y CB 0.081 38.604 38.460 0.106 0.000 1.045 1016 Y HN -0.023 nan 8.280 nan 0.000 0.554 1017 K N 0.648 121.129 120.400 0.134 0.000 2.032 1017 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 1017 K C 1.826 178.439 176.600 0.022 0.000 1.048 1017 K CA 1.360 57.682 56.287 0.060 0.000 0.927 1017 K CB -0.283 32.262 32.500 0.076 0.000 0.712 1017 K HN 0.335 nan 8.250 nan 0.000 0.441 1018 K N 1.158 121.562 120.400 0.006 0.000 2.097 1018 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 1018 K C 2.252 178.848 176.600 -0.005 0.000 1.049 1018 K CA 1.230 57.509 56.287 -0.014 0.000 0.933 1018 K CB -0.026 32.450 32.500 -0.041 0.000 0.717 1018 K HN 0.262 nan 8.250 nan 0.000 0.442 1019 Q N 0.080 119.891 119.800 0.019 0.000 2.230 1019 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 1019 Q C 2.022 178.048 176.000 0.044 0.000 0.963 1019 Q CA 0.854 56.685 55.803 0.047 0.000 0.866 1019 Q CB 0.009 28.819 28.738 0.120 0.000 0.931 1019 Q HN 0.334 nan 8.270 nan 0.000 0.452 1020 M N 0.428 120.045 119.600 0.029 0.000 2.064 1020 M HA -0.166 4.313 4.480 -0.000 0.000 0.260 1020 M C 1.936 178.225 176.300 -0.018 0.000 1.073 1020 M CA 1.491 56.776 55.300 -0.025 0.000 1.124 1020 M CB -0.004 32.529 32.600 -0.110 0.000 1.326 1020 M HN 0.189 nan 8.290 nan 0.000 0.410 1021 L N -0.905 120.311 121.223 -0.012 0.000 2.081 1021 L HA -0.257 4.082 4.340 -0.000 0.000 0.212 1021 L C 2.313 179.206 176.870 0.038 0.000 1.080 1021 L CA 1.547 56.394 54.840 0.012 0.000 0.754 1021 L CB -1.298 40.765 42.059 0.007 0.000 0.893 1021 L HN 0.366 nan 8.230 nan 0.000 0.433 1022 T N -0.172 114.392 114.554 0.016 0.000 2.746 1022 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 1022 T C 2.024 176.761 174.700 0.062 0.000 1.039 1022 T CA 1.335 63.447 62.100 0.021 0.000 1.142 1022 T CB -0.196 68.668 68.868 -0.006 0.000 0.866 1022 T HN 0.473 nan 8.240 nan 0.000 0.444 1023 A N 1.323 124.168 122.820 0.041 0.000 1.898 1023 A HA 0.241 4.560 4.320 -0.000 0.000 0.216 1023 A C 2.635 180.243 177.584 0.040 0.000 1.181 1023 A CA 1.674 53.733 52.037 0.037 0.000 0.620 1023 A CB -1.045 17.966 19.000 0.018 0.000 0.819 1023 A HN 0.491 nan 8.150 nan 0.000 0.442 1024 A N -0.784 122.058 122.820 0.036 0.000 1.902 1024 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 1024 A C 2.015 179.626 177.584 0.045 0.000 1.181 1024 A CA 2.045 54.098 52.037 0.027 0.000 0.623 1024 A CB -0.946 18.064 19.000 0.016 0.000 0.818 1024 A HN 0.809 nan 8.150 nan 0.000 0.443 1025 H N -0.366 118.698 119.070 -0.010 0.000 2.387 1025 H HA 0.073 4.629 4.556 -0.001 0.000 0.299 1025 H C 2.029 177.354 175.328 -0.005 0.000 1.090 1025 H CA 1.649 57.693 56.048 -0.006 0.000 1.332 1025 H CB -0.112 29.647 29.762 -0.006 0.000 1.386 1025 H HN 0.402 nan 8.280 nan 0.000 0.516 1026 A N 0.343 123.248 122.820 0.142 0.000 2.015 1026 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 1026 A C 2.253 179.838 177.584 0.001 0.000 1.163 1026 A CA 1.249 53.339 52.037 0.088 0.000 0.646 1026 A CB -0.594 18.455 19.000 0.081 0.000 0.806 1026 A HN 0.518 nan 8.150 nan 0.000 0.448 1027 L N -0.827 120.389 121.223 -0.012 0.000 2.131 1027 L HA 0.151 4.491 4.340 -0.000 0.000 0.206 1027 L C 2.496 179.334 176.870 -0.053 0.000 1.087 1027 L CA 1.873 56.698 54.840 -0.024 0.000 0.767 1027 L CB -0.494 41.557 42.059 -0.014 0.000 0.917 1027 L HN 0.260 nan 8.230 nan 0.000 0.441 1028 A N -1.134 121.628 122.820 -0.095 0.000 1.929 1028 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 1028 A C 2.210 179.715 177.584 -0.131 0.000 1.176 1028 A CA 1.601 53.567 52.037 -0.118 0.000 0.628 1028 A CB -0.893 18.009 19.000 -0.163 0.000 0.816 1028 A HN 0.268 nan 8.150 nan 0.000 0.444 1029 V N 0.528 120.339 119.914 -0.171 0.000 2.427 1029 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 1029 V C 1.847 177.907 176.094 -0.057 0.000 1.051 1029 V CA 2.257 64.485 62.300 -0.121 0.000 1.048 1029 V CB -0.606 31.156 31.823 -0.101 0.000 0.666 1029 V HN 0.473 nan 8.190 nan 0.000 0.456 1030 D N -0.095 120.280 120.400 -0.042 0.000 2.317 1030 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 1030 D C 2.093 178.379 176.300 -0.023 0.000 0.966 1030 D CA 1.151 55.138 54.000 -0.022 0.000 0.876 1030 D CB 0.012 40.805 40.800 -0.012 0.000 0.927 1030 D HN 0.425 nan 8.370 nan 0.000 0.519 1031 A N 0.781 123.582 122.820 -0.032 0.000 1.897 1031 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 1031 A C 2.095 179.663 177.584 -0.027 0.000 1.181 1031 A CA 0.974 52.994 52.037 -0.028 0.000 0.620 1031 A CB -0.213 18.767 19.000 -0.033 0.000 0.821 1031 A HN -0.043 nan 8.150 nan 0.000 0.443 1032 K N 0.295 120.675 120.400 -0.034 0.000 2.097 1032 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 1032 K C 1.817 178.405 176.600 -0.019 0.000 1.049 1032 K CA 1.434 57.704 56.287 -0.029 0.000 0.933 1032 K CB -0.433 32.045 32.500 -0.037 0.000 0.717 1032 K HN 0.616 nan 8.250 nan 0.000 0.442 1033 N N 0.895 119.585 118.700 -0.018 0.000 2.309 1033 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 1033 N C 1.903 177.408 175.510 -0.008 0.000 1.018 1033 N CA 0.502 53.546 53.050 -0.010 0.000 0.876 1033 N CB 0.082 38.565 38.487 -0.007 0.000 0.972 1033 N HN 0.077 nan 8.380 nan 0.000 0.434 1034 L N 1.394 122.610 121.223 -0.011 0.000 2.109 1034 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 1034 L C 2.199 179.064 176.870 -0.008 0.000 1.086 1034 L CA 1.017 55.852 54.840 -0.009 0.000 0.760 1034 L CB -0.710 41.342 42.059 -0.011 0.000 0.910 1034 L HN 0.176 nan 8.230 nan 0.000 0.437 1035 L N -0.650 120.567 121.223 -0.010 0.000 2.012 1035 L HA -0.274 4.065 4.340 -0.000 0.000 0.210 1035 L C 2.122 178.989 176.870 -0.005 0.000 1.073 1035 L CA 2.051 56.886 54.840 -0.008 0.000 0.748 1035 L CB -0.548 41.505 42.059 -0.010 0.000 0.891 1035 L HN 0.345 nan 8.230 nan 0.000 0.431 1036 D N -0.742 119.655 120.400 -0.005 0.000 2.104 1036 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 1036 D C 2.211 178.512 176.300 0.002 0.000 0.994 1036 D CA 1.176 55.175 54.000 -0.002 0.000 0.830 1036 D CB -0.308 40.491 40.800 -0.002 0.000 0.959 1036 D HN 0.155 nan 8.370 nan 0.000 0.452 1037 V N 0.793 120.708 119.914 0.002 0.000 2.343 1037 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 1037 V C 2.418 178.517 176.094 0.009 0.000 1.051 1037 V CA 1.167 63.471 62.300 0.007 0.000 1.036 1037 V CB -0.325 31.503 31.823 0.007 0.000 0.654 1037 V HN 0.208 nan 8.190 nan 0.000 0.451 1038 I N -0.175 120.398 120.570 0.005 0.000 2.546 1038 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 1038 I C 2.110 178.231 176.117 0.006 0.000 1.163 1038 I CA 1.179 62.482 61.300 0.005 0.000 1.457 1038 I CB -0.257 37.742 38.000 -0.002 0.000 1.092 1038 I HN 0.316 nan 8.210 nan 0.000 0.434 1039 D N 0.252 120.654 120.400 0.004 0.000 2.123 1039 D HA -0.141 4.498 4.640 -0.000 0.000 0.200 1039 D C 2.217 178.521 176.300 0.006 0.000 0.976 1039 D CA 0.896 54.898 54.000 0.004 0.000 0.831 1039 D CB -0.182 40.619 40.800 0.002 0.000 0.974 1039 D HN 0.215 nan 8.370 nan 0.000 0.469 1040 Q N 0.183 119.987 119.800 0.007 0.000 2.226 1040 Q HA -0.041 4.298 4.340 -0.000 0.000 0.204 1040 Q C 1.960 177.967 176.000 0.012 0.000 0.975 1040 Q CA 0.960 56.768 55.803 0.008 0.000 0.866 1040 Q CB -0.168 28.575 28.738 0.008 0.000 0.915 1040 Q HN 0.253 nan 8.270 nan 0.000 0.440 1041 A N 0.639 123.469 122.820 0.016 0.000 1.975 1041 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 1041 A C 2.117 179.714 177.584 0.021 0.000 1.170 1041 A CA 0.465 52.517 52.037 0.024 0.000 0.656 1041 A CB -0.171 18.851 19.000 0.036 0.000 0.821 1041 A HN 0.173 nan 8.150 nan 0.000 0.449 1042 R N -0.281 120.228 120.500 0.015 0.000 2.081 1042 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 1042 R C 1.885 178.191 176.300 0.010 0.000 1.131 1042 R CA 1.364 57.471 56.100 0.012 0.000 0.960 1042 R CB -0.519 29.786 30.300 0.008 0.000 0.856 1042 R HN 0.486 nan 8.270 nan 0.000 0.436 1043 L N 0.633 121.861 121.223 0.008 0.000 2.191 1043 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 1043 L C 2.379 179.254 176.870 0.007 0.000 1.103 1043 L CA 1.280 56.124 54.840 0.007 0.000 0.769 1043 L CB -0.330 41.733 42.059 0.005 0.000 0.908 1043 L HN 0.169 nan 8.230 nan 0.000 0.438 1044 K N -0.619 119.786 120.400 0.009 0.000 2.103 1044 K HA -0.065 4.254 4.320 -0.000 0.000 0.204 1044 K C 2.214 178.819 176.600 0.008 0.000 1.052 1044 K CA 0.930 57.222 56.287 0.008 0.000 0.945 1044 K CB 0.074 32.580 32.500 0.009 0.000 0.722 1044 K HN 0.185 nan 8.250 nan 0.000 0.443 1045 M N 0.641 120.248 119.600 0.012 0.000 2.200 1045 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 1045 M C 2.041 178.346 176.300 0.009 0.000 1.066 1045 M CA 1.344 56.651 55.300 0.012 0.000 1.127 1045 M CB -0.446 32.164 32.600 0.016 0.000 1.379 1045 M HN 0.127 nan 8.290 nan 0.000 0.420 1046 L N -0.586 120.642 121.223 0.008 0.000 2.275 1046 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 1046 L C 1.141 178.013 176.870 0.005 0.000 1.119 1046 L CA 0.737 55.581 54.840 0.006 0.000 0.790 1046 L CB -0.708 41.354 42.059 0.005 0.000 0.919 1046 L HN 0.588 nan 8.230 nan 0.000 0.443 1047 G N 0.565 109.368 108.800 0.004 0.000 2.270 1047 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.224 1047 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.224 1047 G C -0.062 174.839 174.900 0.003 0.000 1.079 1047 G CA -0.288 44.813 45.100 0.003 0.000 0.807 1047 G HN 0.337 nan 8.290 nan 0.000 0.492 1048 Q N 0.579 120.381 119.800 0.003 0.000 2.373 1048 Q HA 0.560 4.900 4.340 -0.000 0.000 0.255 1048 Q C 1.451 177.453 176.000 0.002 0.000 0.980 1048 Q CA 0.411 56.215 55.803 0.002 0.000 0.882 1048 Q CB 0.569 29.308 28.738 0.003 0.000 1.249 1048 Q HN 0.590 nan 8.270 nan 0.000 0.438 1049 T N 0.000 114.555 114.554 0.002 0.000 3.816 1049 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1049 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1049 T CB 0.000 68.869 68.868 0.001 0.000 0.612 1049 T HN 0.000 nan 8.240 nan 0.000 0.658