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 3b71_1_C DATA FIRST_RESID 909 DATA SEQUENCE ISPPPTANLD RSNDKVYENV TGLVKAVIEM SSKIQPAPPE EYVPMVKEVG DATA SEQUENCE LALRTLLATV DETIPLLPAS THREIEMAQK LLNSDLGELI NKMKLAQQYV DATA SEQUENCE MTSLQQEYKK QMLTAAHALA VDAKNLLDVI DQARLKMLG 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 909 I HA 0.000 nan 4.170 nan 0.000 0.288 909 I C 0.000 176.120 176.117 0.005 0.000 1.063 909 I CA 0.000 61.303 61.300 0.004 0.000 1.566 909 I CB 0.000 38.005 38.000 0.009 0.000 1.214 910 S N 2.485 118.187 115.700 0.003 0.000 2.661 910 S HA 0.843 5.313 4.470 -0.000 0.000 0.285 910 S C -2.802 171.803 174.600 0.007 0.000 1.138 910 S CA -0.813 57.390 58.200 0.004 0.000 0.855 910 S CB 1.837 65.038 63.200 0.002 0.000 1.136 910 S HN 0.617 nan 8.310 nan 0.000 0.484 911 P HA 0.475 nan 4.420 nan 0.000 0.273 911 P C -2.732 174.580 177.300 0.019 0.000 1.250 911 P CA -0.824 62.285 63.100 0.014 0.000 0.793 911 P CB -1.304 30.405 31.700 0.014 0.000 1.011 912 P HA 0.306 nan 4.420 nan 0.000 0.274 912 P C -2.341 174.991 177.300 0.052 0.000 1.237 912 P CA -1.110 62.013 63.100 0.038 0.000 0.793 912 P CB -1.202 30.523 31.700 0.041 0.000 0.977 913 P HA -0.041 nan 4.420 nan 0.000 0.264 913 P C 0.025 177.373 177.300 0.081 0.000 1.179 913 P CA 0.338 63.509 63.100 0.118 0.000 0.763 913 P CB 0.031 31.890 31.700 0.264 0.000 0.806 914 T N 1.210 115.800 114.554 0.061 0.000 2.918 914 T HA 0.314 4.664 4.350 -0.000 0.000 0.302 914 T C 1.211 175.922 174.700 0.018 0.000 1.045 914 T CA 0.102 62.221 62.100 0.033 0.000 1.114 914 T CB 0.227 69.109 68.868 0.024 0.000 0.965 914 T HN 0.362 nan 8.240 nan 0.000 0.540 915 A N 4.076 126.899 122.820 0.005 0.000 2.218 915 A HA 0.133 4.453 4.320 -0.000 0.000 0.209 915 A C 1.961 179.536 177.584 -0.016 0.000 1.168 915 A CA 0.080 52.110 52.037 -0.012 0.000 0.804 915 A CB -0.225 18.770 19.000 -0.009 0.000 0.834 915 A HN 0.879 nan 8.150 nan 0.000 0.482 916 N N 0.185 118.880 118.700 -0.007 0.000 2.609 916 N HA 0.033 4.773 4.740 -0.000 0.000 0.190 916 N C 0.088 175.591 175.510 -0.012 0.000 1.157 916 N CA 0.678 53.723 53.050 -0.008 0.000 0.918 916 N CB -0.072 38.413 38.487 -0.003 0.000 0.978 916 N HN 0.481 nan 8.380 nan 0.000 0.448 917 L N -0.508 120.704 121.223 -0.019 0.000 2.301 917 L HA 0.382 4.722 4.340 -0.000 0.000 0.264 917 L C -0.262 176.577 176.870 -0.052 0.000 1.016 917 L CA -1.084 53.741 54.840 -0.026 0.000 0.821 917 L CB 1.518 43.569 42.059 -0.014 0.000 1.346 917 L HN -0.271 nan 8.230 nan 0.000 0.429 918 D N 0.487 120.854 120.400 -0.054 0.000 2.443 918 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 918 D C 0.713 176.948 176.300 -0.108 0.000 1.097 918 D CA -0.399 53.556 54.000 -0.074 0.000 0.865 918 D CB 0.859 41.630 40.800 -0.049 0.000 1.034 918 D HN 0.235 nan 8.370 nan 0.000 0.511 919 R N 1.913 122.299 120.500 -0.190 0.000 2.328 919 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 919 R C 1.725 177.919 176.300 -0.176 0.000 1.056 919 R CA 0.129 56.052 56.100 -0.295 0.000 1.016 919 R CB -0.844 29.093 30.300 -0.604 0.000 0.872 919 R HN 0.305 nan 8.270 nan 0.000 0.471 920 S N 1.133 116.766 115.700 -0.113 0.000 2.419 920 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 920 S C 0.983 175.558 174.600 -0.042 0.000 1.019 920 S CA 1.128 59.287 58.200 -0.068 0.000 0.982 920 S CB 0.016 63.186 63.200 -0.050 0.000 0.789 920 S HN 0.317 nan 8.310 nan 0.000 0.490 921 N N 0.652 119.329 118.700 -0.038 0.000 2.194 921 N HA 0.137 4.877 4.740 -0.000 0.000 0.231 921 N C -1.042 174.467 175.510 -0.002 0.000 1.247 921 N CA -0.038 53.003 53.050 -0.015 0.000 0.884 921 N CB 0.642 39.121 38.487 -0.013 0.000 1.146 921 N HN 0.190 nan 8.380 nan 0.000 0.516 922 D N 1.157 121.555 120.400 -0.004 0.000 2.639 922 D HA 0.151 4.791 4.640 -0.000 0.000 0.233 922 D C 1.091 177.437 176.300 0.077 0.000 1.161 922 D CA -0.115 53.903 54.000 0.031 0.000 1.003 922 D CB 0.264 41.070 40.800 0.010 0.000 1.034 922 D HN -0.065 nan 8.370 nan 0.000 0.514 923 K N 0.404 120.837 120.400 0.055 0.000 2.304 923 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 923 K C 1.607 178.248 176.600 0.069 0.000 1.044 923 K CA 0.864 57.185 56.287 0.056 0.000 0.932 923 K CB 0.361 32.882 32.500 0.036 0.000 0.735 923 K HN 0.253 nan 8.250 nan 0.000 0.468 924 V N -0.205 119.758 119.914 0.083 0.000 2.255 924 V HA -0.252 3.868 4.120 -0.000 0.000 0.243 924 V C 1.845 177.995 176.094 0.093 0.000 1.038 924 V CA 1.646 63.990 62.300 0.074 0.000 1.008 924 V CB -0.715 31.152 31.823 0.073 0.000 0.645 924 V HN 0.253 nan 8.190 nan 0.000 0.449 925 Y N 1.034 121.336 120.300 0.002 0.000 2.030 925 Y HA -0.339 4.211 4.550 -0.000 0.000 0.274 925 Y C 2.824 178.725 175.900 0.002 0.000 1.153 925 Y CA 2.493 60.594 58.100 0.002 0.000 1.115 925 Y CB -0.399 38.062 38.460 0.002 0.000 0.969 925 Y HN 0.297 nan 8.280 nan 0.000 0.488 926 E N -0.104 120.248 120.200 0.254 0.000 2.164 926 E HA -0.344 4.006 4.350 -0.000 0.000 0.206 926 E C 1.908 178.543 176.600 0.059 0.000 1.032 926 E CA 1.966 58.449 56.400 0.139 0.000 0.832 926 E CB -0.417 29.342 29.700 0.099 0.000 0.742 926 E HN 0.658 nan 8.360 nan 0.000 0.460 927 N N -0.906 117.819 118.700 0.042 0.000 2.250 927 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 927 N C 1.855 177.355 175.510 -0.015 0.000 1.017 927 N CA 0.781 53.839 53.050 0.013 0.000 0.866 927 N CB 0.290 38.786 38.487 0.015 0.000 0.985 927 N HN 0.013 nan 8.380 nan 0.000 0.429 928 V N 1.073 120.960 119.914 -0.044 0.000 2.307 928 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 928 V C 2.135 178.173 176.094 -0.095 0.000 1.045 928 V CA 1.649 63.899 62.300 -0.084 0.000 1.024 928 V CB -0.694 31.045 31.823 -0.139 0.000 0.651 928 V HN 0.367 nan 8.190 nan 0.000 0.449 929 T N 0.389 114.877 114.554 -0.110 0.000 2.699 929 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 929 T C 1.918 176.600 174.700 -0.031 0.000 1.036 929 T CA 1.644 63.699 62.100 -0.076 0.000 1.147 929 T CB -0.793 68.057 68.868 -0.030 0.000 0.862 929 T HN 0.619 nan 8.240 nan 0.000 0.446 930 G N 1.551 110.342 108.800 -0.014 0.000 2.491 930 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 930 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 930 G C 1.485 176.379 174.900 -0.010 0.000 1.180 930 G CA 0.928 46.026 45.100 -0.004 0.000 0.774 930 G HN 0.427 nan 8.290 nan 0.000 0.562 931 L N 0.574 121.786 121.223 -0.019 0.000 2.127 931 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 931 L C 2.852 179.709 176.870 -0.022 0.000 1.089 931 L CA 1.241 56.069 54.840 -0.020 0.000 0.757 931 L CB -0.185 41.857 42.059 -0.028 0.000 0.899 931 L HN 0.113 nan 8.230 nan 0.000 0.434 932 V N -1.092 118.803 119.914 -0.032 0.000 2.302 932 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 932 V C 2.498 178.586 176.094 -0.009 0.000 1.036 932 V CA 1.536 63.819 62.300 -0.027 0.000 1.020 932 V CB -0.489 31.308 31.823 -0.043 0.000 0.657 932 V HN 0.311 nan 8.190 nan 0.000 0.453 933 K N 0.593 120.989 120.400 -0.008 0.000 2.163 933 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 933 K C 2.121 178.726 176.600 0.008 0.000 1.048 933 K CA 1.908 58.197 56.287 0.003 0.000 0.928 933 K CB -0.617 31.886 32.500 0.005 0.000 0.716 933 K HN 0.514 nan 8.250 nan 0.000 0.459 934 A N -0.071 122.753 122.820 0.006 0.000 1.898 934 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 934 A C 2.287 179.880 177.584 0.016 0.000 1.181 934 A CA 1.510 53.553 52.037 0.012 0.000 0.620 934 A CB -0.581 18.424 19.000 0.009 0.000 0.819 934 A HN 0.086 nan 8.150 nan 0.000 0.442 935 V N 0.990 120.912 119.914 0.013 0.000 2.220 935 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 935 V C 2.454 178.563 176.094 0.025 0.000 1.049 935 V CA 2.197 64.509 62.300 0.020 0.000 1.003 935 V CB -0.743 31.091 31.823 0.018 0.000 0.634 935 V HN 0.596 nan 8.190 nan 0.000 0.444 936 I N -0.091 120.493 120.570 0.023 0.000 2.335 936 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 936 I C 2.495 178.625 176.117 0.022 0.000 1.129 936 I CA 1.881 63.196 61.300 0.025 0.000 1.402 936 I CB -0.648 37.365 38.000 0.021 0.000 1.069 936 I HN 0.424 nan 8.210 nan 0.000 0.424 937 E N 1.819 122.031 120.200 0.021 0.000 2.001 937 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 937 E C 2.273 178.890 176.600 0.028 0.000 0.994 937 E CA 1.688 58.102 56.400 0.023 0.000 0.815 937 E CB -0.386 29.327 29.700 0.022 0.000 0.770 937 E HN 0.345 nan 8.360 nan 0.000 0.453 938 M N 0.483 120.101 119.600 0.031 0.000 2.405 938 M HA -0.333 4.146 4.480 -0.000 0.000 0.256 938 M C 2.080 178.399 176.300 0.031 0.000 1.067 938 M CA 3.368 58.690 55.300 0.038 0.000 1.073 938 M CB -0.565 32.056 32.600 0.036 0.000 1.273 938 M HN 0.231 nan 8.290 nan 0.000 0.443 939 S N -0.118 115.596 115.700 0.023 0.000 2.359 939 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 939 S C 1.962 176.571 174.600 0.016 0.000 1.035 939 S CA 1.675 59.884 58.200 0.016 0.000 1.018 939 S CB -1.056 62.154 63.200 0.016 0.000 0.876 939 S HN 0.671 nan 8.310 nan 0.000 0.448 940 S N 1.994 117.706 115.700 0.019 0.000 2.380 940 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 940 S C 1.882 176.494 174.600 0.021 0.000 1.050 940 S CA 1.974 60.184 58.200 0.017 0.000 1.100 940 S CB -0.350 62.861 63.200 0.018 0.000 0.984 940 S HN 0.524 nan 8.310 nan 0.000 0.434 941 K N 0.007 120.424 120.400 0.029 0.000 2.051 941 K HA 0.181 4.501 4.320 -0.000 0.000 0.212 941 K C 1.562 178.188 176.600 0.044 0.000 1.032 941 K CA 0.608 56.916 56.287 0.036 0.000 0.982 941 K CB -0.485 32.040 32.500 0.042 0.000 1.002 941 K HN 0.093 nan 8.250 nan 0.000 0.452 942 I N 0.938 121.547 120.570 0.065 0.000 4.830 942 I HA -0.616 3.554 4.170 -0.000 0.000 0.043 942 I C 1.837 177.997 176.117 0.072 0.000 0.632 942 I CA 2.494 63.839 61.300 0.076 0.000 0.452 942 I CB -1.724 36.289 38.000 0.022 0.000 0.469 942 I HN 0.679 nan 8.210 nan 0.000 0.154 943 Q N 0.911 120.731 119.800 0.033 0.000 2.165 943 Q HA -0.221 4.119 4.340 -0.000 0.000 0.215 943 Q C -0.778 175.249 176.000 0.046 0.000 1.010 943 Q CA 3.426 59.244 55.803 0.024 0.000 0.896 943 Q CB -0.741 28.003 28.738 0.009 0.000 0.956 943 Q HN 0.678 nan 8.270 nan 0.000 0.413 944 P HA 0.111 nan 4.420 nan 0.000 0.240 944 P C -0.695 176.651 177.300 0.076 0.000 1.190 944 P CA 0.665 63.797 63.100 0.053 0.000 0.781 944 P CB 0.177 31.900 31.700 0.038 0.000 0.931 945 A N 1.726 124.614 122.820 0.114 0.000 2.312 945 A HA 0.657 4.977 4.320 -0.000 0.000 0.328 945 A C -2.403 175.297 177.584 0.193 0.000 1.158 945 A CA -1.892 50.221 52.037 0.126 0.000 0.821 945 A CB 0.478 19.548 19.000 0.117 0.000 1.170 945 A HN -0.016 nan 8.150 nan 0.000 0.490 946 P HA 0.295 nan 4.420 nan 0.000 0.282 946 P C -2.253 174.727 177.300 -0.533 0.000 1.287 946 P CA -1.419 61.653 63.100 -0.047 0.000 0.792 946 P CB 0.039 31.707 31.700 -0.053 0.000 1.163 947 P HA -0.181 nan 4.420 nan 0.000 0.216 947 P C 1.243 178.190 177.300 -0.587 0.000 1.150 947 P CA 1.686 64.177 63.100 -1.016 0.000 0.843 947 P CB -0.177 31.293 31.700 -0.383 0.000 0.787 948 E N -0.292 119.714 120.200 -0.323 0.000 2.171 948 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 948 E C 1.856 178.354 176.600 -0.169 0.000 0.997 948 E CA 1.287 57.575 56.400 -0.187 0.000 0.810 948 E CB -0.543 29.088 29.700 -0.115 0.000 0.738 948 E HN 0.479 nan 8.360 nan 0.000 0.467 949 E N -0.742 119.337 120.200 -0.201 0.000 2.127 949 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 949 E C 1.923 178.496 176.600 -0.044 0.000 0.964 949 E CA 0.730 57.074 56.400 -0.094 0.000 0.832 949 E CB -0.076 29.606 29.700 -0.030 0.000 0.790 949 E HN 0.491 nan 8.360 nan 0.000 0.465 950 Y N -0.280 120.028 120.300 0.014 0.000 2.420 950 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 950 Y C 2.010 177.918 175.900 0.013 0.000 1.119 950 Y CA 0.006 58.115 58.100 0.016 0.000 1.229 950 Y CB -0.904 37.570 38.460 0.022 0.000 1.026 950 Y HN -0.255 nan 8.280 nan 0.000 0.554 951 V N 2.205 122.134 119.914 0.026 0.000 2.220 951 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 951 V C -0.030 176.097 176.094 0.055 0.000 1.049 951 V CA 2.454 64.800 62.300 0.078 0.000 1.003 951 V CB -1.920 29.897 31.823 -0.010 0.000 0.634 951 V HN 0.257 nan 8.190 nan 0.000 0.444 952 P HA -0.213 nan 4.420 nan 0.000 0.217 952 P C 1.966 179.289 177.300 0.039 0.000 1.148 952 P CA 1.719 64.830 63.100 0.018 0.000 0.834 952 P CB -0.169 31.531 31.700 -0.000 0.000 0.783 953 M N -1.380 118.258 119.600 0.062 0.000 2.144 953 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 953 M C 1.674 178.013 176.300 0.065 0.000 1.067 953 M CA 1.685 57.028 55.300 0.072 0.000 1.095 953 M CB -0.533 32.133 32.600 0.109 0.000 1.365 953 M HN -0.135 nan 8.290 nan 0.000 0.406 954 V N -0.835 119.125 119.914 0.077 0.000 2.407 954 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 954 V C 2.034 178.152 176.094 0.040 0.000 1.041 954 V CA 1.393 63.729 62.300 0.060 0.000 1.040 954 V CB -0.632 31.235 31.823 0.074 0.000 0.671 954 V HN 0.316 nan 8.190 nan 0.000 0.455 955 K N 0.501 120.923 120.400 0.037 0.000 2.107 955 K HA -0.222 4.098 4.320 -0.000 0.000 0.211 955 K C 2.154 178.766 176.600 0.019 0.000 1.049 955 K CA 1.757 58.058 56.287 0.023 0.000 0.927 955 K CB -0.274 32.237 32.500 0.018 0.000 0.714 955 K HN 0.437 nan 8.250 nan 0.000 0.452 956 E N -0.115 120.099 120.200 0.022 0.000 2.150 956 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 956 E C 2.061 178.671 176.600 0.016 0.000 0.985 956 E CA 0.957 57.368 56.400 0.018 0.000 0.814 956 E CB -0.150 29.562 29.700 0.021 0.000 0.752 956 E HN 0.120 nan 8.360 nan 0.000 0.466 957 V N 0.930 120.855 119.914 0.019 0.000 2.358 957 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 957 V C 2.426 178.525 176.094 0.009 0.000 1.047 957 V CA 1.954 64.263 62.300 0.013 0.000 1.035 957 V CB -1.041 30.791 31.823 0.015 0.000 0.658 957 V HN 0.311 nan 8.190 nan 0.000 0.452 958 G N -0.231 108.576 108.800 0.011 0.000 2.421 958 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 958 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 958 G C 1.630 176.533 174.900 0.006 0.000 1.171 958 G CA 1.017 46.121 45.100 0.008 0.000 0.775 958 G HN 0.428 nan 8.290 nan 0.000 0.543 959 L N 0.852 122.079 121.223 0.007 0.000 2.021 959 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 959 L C 3.286 180.159 176.870 0.004 0.000 1.074 959 L CA 1.732 56.575 54.840 0.006 0.000 0.760 959 L CB -0.220 41.843 42.059 0.007 0.000 0.889 959 L HN 0.304 nan 8.230 nan 0.000 0.433 960 A N -1.537 121.285 122.820 0.004 0.000 2.119 960 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 960 A C 2.046 179.629 177.584 -0.001 0.000 1.152 960 A CA 0.784 52.822 52.037 0.002 0.000 0.708 960 A CB -0.365 18.637 19.000 0.002 0.000 0.805 960 A HN 0.315 nan 8.150 nan 0.000 0.460 961 L N -0.258 120.964 121.223 -0.002 0.000 2.068 961 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 961 L C 2.357 179.226 176.870 -0.002 0.000 1.076 961 L CA 1.811 56.648 54.840 -0.004 0.000 0.753 961 L CB -0.637 41.420 42.059 -0.004 0.000 0.910 961 L HN 0.387 nan 8.230 nan 0.000 0.439 962 R N -0.676 119.824 120.500 -0.000 0.000 2.091 962 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 962 R C 1.910 178.210 176.300 0.001 0.000 1.136 962 R CA 2.138 58.238 56.100 0.000 0.000 0.959 962 R CB -0.697 29.603 30.300 0.001 0.000 0.856 962 R HN 0.457 nan 8.270 nan 0.000 0.437 963 T N 2.426 116.981 114.554 0.002 0.000 2.622 963 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 963 T C 1.839 176.541 174.700 0.004 0.000 1.047 963 T CA 1.433 63.535 62.100 0.004 0.000 1.159 963 T CB -0.486 68.385 68.868 0.005 0.000 0.863 963 T HN 0.181 nan 8.240 nan 0.000 0.422 964 L N 1.072 122.296 121.223 0.001 0.000 2.021 964 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 964 L C 2.201 179.072 176.870 0.002 0.000 1.074 964 L CA 1.724 56.564 54.840 0.000 0.000 0.760 964 L CB -0.936 41.119 42.059 -0.007 0.000 0.889 964 L HN 0.273 nan 8.230 nan 0.000 0.433 965 L N -0.888 120.335 121.223 -0.000 0.000 2.056 965 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 965 L C 2.695 179.565 176.870 0.001 0.000 1.078 965 L CA 1.257 56.097 54.840 0.000 0.000 0.749 965 L CB -1.158 40.900 42.059 -0.002 0.000 0.901 965 L HN 0.339 nan 8.230 nan 0.000 0.433 966 A N -0.053 122.767 122.820 0.001 0.000 1.884 966 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 966 A C 2.424 180.010 177.584 0.004 0.000 1.197 966 A CA 2.744 54.782 52.037 0.001 0.000 0.637 966 A CB -1.205 17.797 19.000 0.002 0.000 0.827 966 A HN 0.432 nan 8.150 nan 0.000 0.450 967 T N -0.395 114.163 114.554 0.007 0.000 2.788 967 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 967 T C 1.855 176.563 174.700 0.014 0.000 1.044 967 T CA 1.473 63.580 62.100 0.012 0.000 1.139 967 T CB -0.451 68.426 68.868 0.016 0.000 0.867 967 T HN 0.181 nan 8.240 nan 0.000 0.454 968 V N 2.287 122.208 119.914 0.012 0.000 2.407 968 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 968 V C 2.295 178.397 176.094 0.012 0.000 1.055 968 V CA 1.636 63.946 62.300 0.016 0.000 1.049 968 V CB -0.680 31.151 31.823 0.014 0.000 0.662 968 V HN 0.435 nan 8.190 nan 0.000 0.455 969 D N 0.471 120.873 120.400 0.003 0.000 2.120 969 D HA -0.201 4.438 4.640 -0.000 0.000 0.191 969 D C 2.086 178.383 176.300 -0.005 0.000 0.994 969 D CA 1.625 55.621 54.000 -0.006 0.000 0.838 969 D CB -0.631 40.163 40.800 -0.010 0.000 0.976 969 D HN 0.540 nan 8.370 nan 0.000 0.447 970 E N 0.075 120.275 120.200 -0.000 0.000 2.233 970 E HA -0.245 4.105 4.350 -0.000 0.000 0.210 970 E C 1.988 178.594 176.600 0.011 0.000 1.046 970 E CA 1.601 58.003 56.400 0.004 0.000 0.844 970 E CB -0.548 29.156 29.700 0.007 0.000 0.741 970 E HN 0.302 nan 8.360 nan 0.000 0.465 971 T N 1.059 115.624 114.554 0.018 0.000 2.894 971 T HA 0.027 4.377 4.350 -0.000 0.000 0.258 971 T C 2.084 176.811 174.700 0.046 0.000 1.043 971 T CA 0.564 62.683 62.100 0.031 0.000 1.141 971 T CB -0.095 68.793 68.868 0.034 0.000 0.873 971 T HN 0.114 nan 8.240 nan 0.000 0.449 972 I N 2.251 122.847 120.570 0.045 0.000 2.264 972 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 972 I C -0.500 175.663 176.117 0.077 0.000 1.111 972 I CA 1.110 62.460 61.300 0.083 0.000 1.382 972 I CB -1.427 36.589 38.000 0.026 0.000 1.060 972 I HN 0.223 nan 8.210 nan 0.000 0.418 973 P HA -0.103 nan 4.420 nan 0.000 0.223 973 P C 1.136 178.475 177.300 0.064 0.000 1.151 973 P CA 1.341 64.431 63.100 -0.017 0.000 0.787 973 P CB -0.091 31.591 31.700 -0.030 0.000 0.788 974 L N -3.340 117.924 121.223 0.068 0.000 2.872 974 L HA 0.382 4.722 4.340 -0.000 0.000 0.245 974 L C 0.535 177.446 176.870 0.069 0.000 1.211 974 L CA -0.202 54.675 54.840 0.061 0.000 1.013 974 L CB -0.730 41.350 42.059 0.035 0.000 1.326 974 L HN -0.241 nan 8.230 nan 0.000 0.525 975 L N -0.218 121.072 121.223 0.111 0.000 2.335 975 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 975 L C -1.985 174.916 176.870 0.051 0.000 1.016 975 L CA -1.818 53.064 54.840 0.071 0.000 0.805 975 L CB 0.481 42.584 42.059 0.073 0.000 1.311 975 L HN -0.147 nan 8.230 nan 0.000 0.456 976 P HA 0.020 nan 4.420 nan 0.000 0.266 976 P C -0.391 176.652 177.300 -0.429 0.000 1.193 976 P CA 0.255 63.272 63.100 -0.138 0.000 0.770 976 P CB 0.586 32.206 31.700 -0.133 0.000 0.836 977 A N 2.740 125.430 122.820 -0.216 0.000 1.872 977 A HA -0.135 4.184 4.320 -0.000 0.000 0.214 977 A C 2.126 179.528 177.584 -0.303 0.000 1.187 977 A CA 1.817 53.743 52.037 -0.185 0.000 0.614 977 A CB -1.707 17.367 19.000 0.124 0.000 0.826 977 A HN 0.595 nan 8.150 nan 0.000 0.442 978 S N -1.757 113.842 115.700 -0.168 0.000 2.512 978 S HA -0.103 4.367 4.470 -0.000 0.000 0.253 978 S C 0.812 175.332 174.600 -0.133 0.000 0.984 978 S CA 1.808 59.944 58.200 -0.107 0.000 0.962 978 S CB -0.563 62.591 63.200 -0.077 0.000 0.747 978 S HN 0.458 nan 8.310 nan 0.000 0.525 979 T N 0.699 115.096 114.554 -0.262 0.000 3.905 979 T HA 0.302 4.652 4.350 -0.000 0.000 0.227 979 T C -0.251 174.301 174.700 -0.247 0.000 1.055 979 T CA -0.671 61.314 62.100 -0.192 0.000 1.607 979 T CB 0.019 68.814 68.868 -0.123 0.000 0.781 979 T HN 0.426 nan 8.240 nan 0.000 0.639 980 H N 0.340 119.411 119.070 0.001 0.000 2.545 980 H HA 0.309 4.865 4.556 -0.000 0.000 0.283 980 H C 2.186 177.515 175.328 0.000 0.000 0.997 980 H CA 0.003 56.051 56.048 0.001 0.000 1.269 980 H CB 0.449 30.212 29.762 0.001 0.000 1.451 980 H HN 0.195 nan 8.280 nan 0.000 0.508 981 R N 1.430 121.997 120.500 0.112 0.000 2.103 981 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 981 R C 2.073 178.395 176.300 0.037 0.000 1.142 981 R CA 1.176 57.313 56.100 0.062 0.000 0.960 981 R CB -0.351 29.973 30.300 0.040 0.000 0.858 981 R HN 0.503 nan 8.270 nan 0.000 0.439 982 E N 0.168 120.382 120.200 0.023 0.000 2.077 982 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 982 E C 1.965 178.577 176.600 0.020 0.000 0.989 982 E CA 1.178 57.586 56.400 0.013 0.000 0.800 982 E CB 0.005 29.705 29.700 0.000 0.000 0.746 982 E HN 0.316 nan 8.360 nan 0.000 0.452 983 I N 0.605 121.196 120.570 0.036 0.000 2.400 983 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 983 I C 2.178 178.317 176.117 0.037 0.000 1.109 983 I CA 0.402 61.725 61.300 0.039 0.000 1.425 983 I CB -0.275 37.761 38.000 0.060 0.000 1.094 983 I HN 0.033 nan 8.210 nan 0.000 0.425 984 E N 1.104 121.334 120.200 0.050 0.000 2.086 984 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 984 E C 2.198 178.809 176.600 0.019 0.000 1.012 984 E CA 1.579 57.999 56.400 0.033 0.000 0.812 984 E CB -0.324 29.398 29.700 0.036 0.000 0.743 984 E HN 0.448 nan 8.360 nan 0.000 0.453 985 M N -0.038 119.573 119.600 0.018 0.000 2.200 985 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 985 M C 2.453 178.756 176.300 0.005 0.000 1.066 985 M CA 0.982 56.288 55.300 0.010 0.000 1.127 985 M CB -1.201 31.405 32.600 0.010 0.000 1.379 985 M HN 0.039 nan 8.290 nan 0.000 0.420 986 A N 1.126 123.950 122.820 0.006 0.000 1.869 986 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 986 A C 2.113 179.696 177.584 -0.002 0.000 1.203 986 A CA 2.267 54.305 52.037 0.001 0.000 0.638 986 A CB -1.043 17.958 19.000 0.003 0.000 0.831 986 A HN 0.663 nan 8.150 nan 0.000 0.450 987 Q N -1.085 118.717 119.800 0.002 0.000 2.226 987 Q HA -0.115 4.224 4.340 -0.000 0.000 0.204 987 Q C 1.999 177.998 176.000 -0.002 0.000 0.975 987 Q CA 1.178 56.980 55.803 -0.001 0.000 0.866 987 Q CB -0.158 28.581 28.738 0.003 0.000 0.915 987 Q HN 0.391 nan 8.270 nan 0.000 0.440 988 K N 0.769 121.168 120.400 -0.001 0.000 2.148 988 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 988 K C 1.937 178.534 176.600 -0.004 0.000 1.050 988 K CA 0.517 56.803 56.287 -0.002 0.000 0.942 988 K CB -0.248 32.252 32.500 -0.000 0.000 0.724 988 K HN 0.168 nan 8.250 nan 0.000 0.446 989 L N 1.153 122.373 121.223 -0.006 0.000 2.046 989 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 989 L C 1.910 178.773 176.870 -0.011 0.000 1.077 989 L CA 1.469 56.304 54.840 -0.008 0.000 0.747 989 L CB -0.763 41.290 42.059 -0.011 0.000 0.896 989 L HN 0.009 nan 8.230 nan 0.000 0.432 990 L N -0.216 120.999 121.223 -0.013 0.000 2.127 990 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 990 L C 2.380 179.243 176.870 -0.011 0.000 1.089 990 L CA 1.518 56.349 54.840 -0.015 0.000 0.757 990 L CB -1.236 40.813 42.059 -0.016 0.000 0.899 990 L HN 0.413 nan 8.230 nan 0.000 0.434 991 N N -0.745 117.951 118.700 -0.008 0.000 2.142 991 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 991 N C 1.882 177.388 175.510 -0.005 0.000 1.023 991 N CA 1.621 54.667 53.050 -0.006 0.000 0.852 991 N CB 0.105 38.589 38.487 -0.005 0.000 0.998 991 N HN 0.432 nan 8.380 nan 0.000 0.424 992 S N 0.895 116.592 115.700 -0.005 0.000 2.383 992 S HA -0.087 4.382 4.470 -0.000 0.000 0.227 992 S C 1.346 175.943 174.600 -0.005 0.000 1.026 992 S CA 0.854 59.051 58.200 -0.004 0.000 0.981 992 S CB -0.307 62.891 63.200 -0.004 0.000 0.818 992 S HN 0.191 nan 8.310 nan 0.000 0.472 993 D N 1.763 122.159 120.400 -0.007 0.000 2.103 993 D HA -0.088 4.552 4.640 -0.000 0.000 0.190 993 D C 1.916 178.213 176.300 -0.005 0.000 0.997 993 D CA 1.022 55.017 54.000 -0.008 0.000 0.833 993 D CB -0.629 40.162 40.800 -0.015 0.000 0.961 993 D HN 0.282 nan 8.370 nan 0.000 0.447 994 L N 0.970 122.190 121.223 -0.006 0.000 2.013 994 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 994 L C 2.258 179.127 176.870 -0.002 0.000 1.073 994 L CA 2.394 57.232 54.840 -0.003 0.000 0.753 994 L CB -1.108 40.950 42.059 -0.003 0.000 0.890 994 L HN 0.102 nan 8.230 nan 0.000 0.432 995 G N -1.324 107.474 108.800 -0.003 0.000 2.469 995 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 995 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 995 G C 1.505 176.401 174.900 -0.006 0.000 1.136 995 G CA 0.907 46.005 45.100 -0.004 0.000 0.759 995 G HN 0.578 nan 8.290 nan 0.000 0.562 996 E N -0.383 119.814 120.200 -0.004 0.000 2.031 996 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 996 E C 2.432 179.029 176.600 -0.005 0.000 0.994 996 E CA 0.865 57.263 56.400 -0.004 0.000 0.800 996 E CB -0.223 29.478 29.700 0.002 0.000 0.752 996 E HN 0.269 nan 8.360 nan 0.000 0.447 997 L N 1.406 122.629 121.223 -0.001 0.000 1.997 997 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 997 L C 2.210 179.079 176.870 -0.003 0.000 1.074 997 L CA 1.791 56.631 54.840 0.000 0.000 0.763 997 L CB -0.499 41.563 42.059 0.005 0.000 0.890 997 L HN 0.290 nan 8.230 nan 0.000 0.434 998 I N -0.547 120.022 120.570 -0.001 0.000 2.226 998 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 998 I C 2.014 178.123 176.117 -0.013 0.000 1.100 998 I CA 1.223 62.523 61.300 0.001 0.000 1.374 998 I CB -0.588 37.413 38.000 0.002 0.000 1.057 998 I HN 0.393 nan 8.210 nan 0.000 0.413 999 N N 1.158 119.843 118.700 -0.025 0.000 2.149 999 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 999 N C 1.675 177.134 175.510 -0.085 0.000 1.019 999 N CA 1.162 54.181 53.050 -0.050 0.000 0.857 999 N CB -0.244 38.215 38.487 -0.047 0.000 0.997 999 N HN 0.283 nan 8.380 nan 0.000 0.426 1000 K N 0.468 120.829 120.400 -0.066 0.000 2.243 1000 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 1000 K C 1.898 178.459 176.600 -0.065 0.000 1.051 1000 K CA 0.178 56.413 56.287 -0.088 0.000 0.970 1000 K CB -0.258 32.233 32.500 -0.015 0.000 0.755 1000 K HN 0.323 nan 8.250 nan 0.000 0.465 1001 M N 1.250 120.834 119.600 -0.028 0.000 2.066 1001 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 1001 M C 1.689 178.017 176.300 0.047 0.000 1.074 1001 M CA 1.689 57.005 55.300 0.025 0.000 1.114 1001 M CB -0.046 32.594 32.600 0.066 0.000 1.306 1001 M HN -0.124 nan 8.290 nan 0.000 0.411 1002 K N 0.684 121.089 120.400 0.008 0.000 2.144 1002 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 1002 K C 1.929 178.507 176.600 -0.037 0.000 1.047 1002 K CA 1.609 57.890 56.287 -0.010 0.000 0.927 1002 K CB -0.853 31.628 32.500 -0.032 0.000 0.716 1002 K HN 0.490 nan 8.250 nan 0.000 0.454 1003 L N -0.107 121.052 121.223 -0.106 0.000 2.023 1003 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 1003 L C 2.613 179.538 176.870 0.091 0.000 1.073 1003 L CA 1.173 55.908 54.840 -0.175 0.000 0.745 1003 L CB -0.614 40.995 42.059 -0.750 0.000 0.900 1003 L HN 0.110 nan 8.230 nan 0.000 0.435 1004 A N -0.550 122.356 122.820 0.143 0.000 1.908 1004 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 1004 A C 2.190 179.944 177.584 0.283 0.000 1.181 1004 A CA 1.670 53.883 52.037 0.293 0.000 0.627 1004 A CB -0.584 18.493 19.000 0.128 0.000 0.818 1004 A HN 0.492 nan 8.150 nan 0.000 0.445 1005 Q N -0.904 119.037 119.800 0.236 0.000 2.062 1005 Q HA -0.291 4.049 4.340 -0.000 0.000 0.209 1005 Q C 2.360 178.391 176.000 0.052 0.000 0.996 1005 Q CA 1.870 57.769 55.803 0.160 0.000 0.859 1005 Q CB -0.343 28.452 28.738 0.095 0.000 0.920 1005 Q HN 0.686 nan 8.270 nan 0.000 0.415 1006 Q N -0.316 119.462 119.800 -0.037 0.000 2.118 1006 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 1006 Q C 0.555 176.342 176.000 -0.355 0.000 0.998 1006 Q CA 1.577 57.211 55.803 -0.282 0.000 0.872 1006 Q CB -0.079 28.360 28.738 -0.498 0.000 0.925 1006 Q HN 0.532 nan 8.270 nan 0.000 0.414 1007 Y N -0.563 119.812 120.300 0.125 0.000 2.764 1007 Y HA 0.134 4.684 4.550 -0.000 0.000 0.350 1007 Y C 1.186 177.153 175.900 0.111 0.000 0.982 1007 Y CA -0.385 57.790 58.100 0.125 0.000 1.431 1007 Y CB 0.462 39.029 38.460 0.177 0.000 1.326 1007 Y HN -0.108 nan 8.280 nan 0.000 0.550 1008 V N 0.876 120.890 119.914 0.168 0.000 2.453 1008 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 1008 V C 1.103 177.270 176.094 0.123 0.000 1.068 1008 V CA 1.887 64.272 62.300 0.143 0.000 1.070 1008 V CB -0.069 31.804 31.823 0.083 0.000 0.664 1008 V HN 0.487 nan 8.190 nan 0.000 0.461 1009 M N 1.321 120.990 119.600 0.116 0.000 3.075 1009 M HA 0.317 4.797 4.480 -0.000 0.000 0.340 1009 M C 0.006 176.360 176.300 0.090 0.000 1.329 1009 M CA 0.238 55.591 55.300 0.087 0.000 0.778 1009 M CB 0.372 33.008 32.600 0.060 0.000 1.389 1009 M HN 0.569 nan 8.290 nan 0.000 0.499 1010 T N -3.517 111.102 114.554 0.108 0.000 2.865 1010 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 1010 T C 1.079 175.796 174.700 0.029 0.000 1.119 1010 T CA -0.186 61.964 62.100 0.083 0.000 1.007 1010 T CB 1.585 70.536 68.868 0.140 0.000 1.225 1010 T HN 0.246 nan 8.240 nan 0.000 0.515 1011 S N 0.732 116.424 115.700 -0.014 0.000 2.387 1011 S HA -0.112 4.357 4.470 -0.000 0.000 0.230 1011 S C 1.947 176.486 174.600 -0.101 0.000 1.035 1011 S CA 0.951 59.120 58.200 -0.052 0.000 1.014 1011 S CB -0.953 62.207 63.200 -0.066 0.000 0.836 1011 S HN 0.608 nan 8.310 nan 0.000 0.466 1012 L N 1.840 122.970 121.223 -0.155 0.000 2.201 1012 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 1012 L C 3.038 179.763 176.870 -0.241 0.000 1.105 1012 L CA 1.429 56.080 54.840 -0.316 0.000 0.775 1012 L CB -0.661 41.079 42.059 -0.532 0.000 0.913 1012 L HN 0.581 nan 8.230 nan 0.000 0.440 1013 Q N -0.798 118.988 119.800 -0.022 0.000 2.135 1013 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 1013 Q C 2.032 178.033 176.000 0.002 0.000 0.981 1013 Q CA 1.340 57.192 55.803 0.082 0.000 0.856 1013 Q CB -0.319 28.504 28.738 0.141 0.000 0.902 1013 Q HN 0.311 nan 8.270 nan 0.000 0.425 1014 Q N 0.433 120.207 119.800 -0.043 0.000 2.152 1014 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 1014 Q C 1.845 177.789 176.000 -0.094 0.000 0.985 1014 Q CA 2.089 57.858 55.803 -0.057 0.000 0.863 1014 Q CB -0.067 28.636 28.738 -0.058 0.000 0.904 1014 Q HN 0.672 nan 8.270 nan 0.000 0.422 1015 E N -0.712 119.378 120.200 -0.183 0.000 2.021 1015 E HA -0.128 4.221 4.350 -0.000 0.000 0.189 1015 E C 1.671 178.177 176.600 -0.157 0.000 0.980 1015 E CA 0.977 57.235 56.400 -0.236 0.000 0.803 1015 E CB -0.372 29.068 29.700 -0.432 0.000 0.766 1015 E HN 0.265 nan 8.360 nan 0.000 0.449 1016 Y N 1.470 121.745 120.300 -0.041 0.000 2.256 1016 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 1016 Y C 2.128 177.984 175.900 -0.072 0.000 1.155 1016 Y CA 1.289 59.367 58.100 -0.036 0.000 1.203 1016 Y CB -0.497 37.966 38.460 0.006 0.000 0.980 1016 Y HN 0.057 nan 8.280 nan 0.000 0.530 1017 K N 0.335 120.755 120.400 0.032 0.000 2.020 1017 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 1017 K C 2.118 178.694 176.600 -0.039 0.000 1.050 1017 K CA 2.012 58.261 56.287 -0.065 0.000 0.929 1017 K CB -0.271 32.177 32.500 -0.086 0.000 0.714 1017 K HN 0.209 nan 8.250 nan 0.000 0.443 1018 K N 0.883 121.265 120.400 -0.029 0.000 2.103 1018 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 1018 K C 2.236 178.834 176.600 -0.003 0.000 1.048 1018 K CA 1.510 57.782 56.287 -0.025 0.000 0.930 1018 K CB 0.052 32.530 32.500 -0.037 0.000 0.716 1018 K HN 0.215 nan 8.250 nan 0.000 0.444 1019 Q N -0.207 119.610 119.800 0.029 0.000 2.079 1019 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 1019 Q C 2.150 178.171 176.000 0.035 0.000 0.974 1019 Q CA 1.345 57.180 55.803 0.054 0.000 0.840 1019 Q CB -0.045 28.772 28.738 0.131 0.000 0.898 1019 Q HN 0.381 nan 8.270 nan 0.000 0.430 1020 M N 0.424 120.034 119.600 0.016 0.000 2.082 1020 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 1020 M C 2.236 178.537 176.300 0.001 0.000 1.069 1020 M CA 1.554 56.847 55.300 -0.010 0.000 1.102 1020 M CB -0.586 31.974 32.600 -0.065 0.000 1.336 1020 M HN 0.251 nan 8.290 nan 0.000 0.404 1021 L N -0.213 121.008 121.223 -0.004 0.000 2.083 1021 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 1021 L C 2.787 179.681 176.870 0.041 0.000 1.083 1021 L CA 1.783 56.629 54.840 0.009 0.000 0.752 1021 L CB -1.475 40.578 42.059 -0.010 0.000 0.899 1021 L HN 0.482 nan 8.230 nan 0.000 0.433 1022 T N -2.009 112.565 114.554 0.033 0.000 2.746 1022 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 1022 T C 2.007 176.762 174.700 0.090 0.000 1.039 1022 T CA 0.994 63.130 62.100 0.060 0.000 1.142 1022 T CB -0.429 68.461 68.868 0.036 0.000 0.866 1022 T HN 0.327 nan 8.240 nan 0.000 0.444 1023 A N 2.162 125.014 122.820 0.054 0.000 1.858 1023 A HA 0.340 4.659 4.320 -0.000 0.000 0.216 1023 A C 2.844 180.449 177.584 0.036 0.000 1.190 1023 A CA 1.893 53.953 52.037 0.038 0.000 0.617 1023 A CB -1.453 17.560 19.000 0.022 0.000 0.827 1023 A HN 0.728 nan 8.150 nan 0.000 0.443 1024 A N -1.359 121.484 122.820 0.039 0.000 2.019 1024 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 1024 A C 2.074 179.690 177.584 0.053 0.000 1.164 1024 A CA 1.728 53.786 52.037 0.034 0.000 0.644 1024 A CB -0.950 18.069 19.000 0.032 0.000 0.805 1024 A HN 0.792 nan 8.150 nan 0.000 0.449 1025 H N -0.036 119.029 119.070 -0.009 0.000 2.270 1025 H HA -0.108 4.447 4.556 -0.000 0.000 0.299 1025 H C 2.401 177.723 175.328 -0.010 0.000 1.077 1025 H CA 1.681 57.724 56.048 -0.010 0.000 1.294 1025 H CB -0.215 29.542 29.762 -0.009 0.000 1.371 1025 H HN 0.414 nan 8.280 nan 0.000 0.491 1026 A N 1.795 124.581 122.820 -0.056 0.000 1.881 1026 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 1026 A C 2.527 180.034 177.584 -0.129 0.000 1.215 1026 A CA 1.905 53.879 52.037 -0.106 0.000 0.648 1026 A CB -1.230 17.761 19.000 -0.016 0.000 0.832 1026 A HN 0.457 nan 8.150 nan 0.000 0.455 1027 L N -0.327 120.852 121.223 -0.072 0.000 1.965 1027 L HA -0.273 4.067 4.340 -0.000 0.000 0.226 1027 L C 2.802 179.617 176.870 -0.090 0.000 1.083 1027 L CA 2.862 57.665 54.840 -0.061 0.000 0.790 1027 L CB -1.377 40.663 42.059 -0.032 0.000 0.898 1027 L HN 0.479 nan 8.230 nan 0.000 0.439 1028 A N -1.295 121.464 122.820 -0.102 0.000 1.896 1028 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 1028 A C 2.299 179.785 177.584 -0.163 0.000 1.206 1028 A CA 2.961 54.928 52.037 -0.118 0.000 0.647 1028 A CB -1.437 17.505 19.000 -0.097 0.000 0.828 1028 A HN 0.426 nan 8.150 nan 0.000 0.455 1029 V N 0.445 120.197 119.914 -0.269 0.000 2.282 1029 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 1029 V C 2.221 178.235 176.094 -0.134 0.000 1.057 1029 V CA 2.463 64.624 62.300 -0.232 0.000 1.032 1029 V CB -0.816 30.824 31.823 -0.305 0.000 0.645 1029 V HN 0.539 nan 8.190 nan 0.000 0.447 1030 D N -0.158 120.173 120.400 -0.116 0.000 2.183 1030 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 1030 D C 2.211 178.473 176.300 -0.063 0.000 0.969 1030 D CA 1.419 55.375 54.000 -0.074 0.000 0.842 1030 D CB -0.177 40.587 40.800 -0.059 0.000 0.957 1030 D HN 0.443 nan 8.370 nan 0.000 0.484 1031 A N 0.923 123.700 122.820 -0.071 0.000 1.902 1031 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 1031 A C 2.115 179.653 177.584 -0.077 0.000 1.181 1031 A CA 1.444 53.442 52.037 -0.065 0.000 0.623 1031 A CB -0.381 18.579 19.000 -0.067 0.000 0.818 1031 A HN 0.093 nan 8.150 nan 0.000 0.443 1032 K N -0.659 119.687 120.400 -0.090 0.000 2.283 1032 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 1032 K C 1.890 178.446 176.600 -0.072 0.000 1.048 1032 K CA 1.074 57.302 56.287 -0.098 0.000 0.948 1032 K CB -0.051 32.391 32.500 -0.096 0.000 0.742 1032 K HN 0.491 nan 8.250 nan 0.000 0.458 1033 N N 0.586 119.250 118.700 -0.060 0.000 2.368 1033 N HA -0.093 4.647 4.740 -0.000 0.000 0.176 1033 N C 1.650 177.143 175.510 -0.029 0.000 1.021 1033 N CA 0.384 53.409 53.050 -0.042 0.000 0.888 1033 N CB 0.123 38.585 38.487 -0.042 0.000 0.995 1033 N HN 0.083 nan 8.380 nan 0.000 0.437 1034 L N 1.679 122.883 121.223 -0.031 0.000 1.943 1034 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 1034 L C 2.337 179.200 176.870 -0.011 0.000 1.074 1034 L CA 1.548 56.377 54.840 -0.018 0.000 0.759 1034 L CB -1.485 40.563 42.059 -0.019 0.000 0.888 1034 L HN 0.192 nan 8.230 nan 0.000 0.433 1035 L N 0.266 121.478 121.223 -0.019 0.000 2.151 1035 L HA -0.342 3.998 4.340 -0.000 0.000 0.219 1035 L C 2.184 179.060 176.870 0.011 0.000 1.083 1035 L CA 2.540 57.378 54.840 -0.004 0.000 0.782 1035 L CB -1.210 40.824 42.059 -0.041 0.000 0.891 1035 L HN 0.669 nan 8.230 nan 0.000 0.439 1036 D N -0.792 119.606 120.400 -0.003 0.000 2.104 1036 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 1036 D C 2.076 178.382 176.300 0.010 0.000 0.994 1036 D CA 2.313 56.317 54.000 0.006 0.000 0.830 1036 D CB -0.236 40.562 40.800 -0.004 0.000 0.959 1036 D HN 0.381 nan 8.370 nan 0.000 0.452 1037 V N -0.089 119.828 119.914 0.005 0.000 2.237 1037 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 1037 V C 2.787 178.887 176.094 0.011 0.000 1.046 1037 V CA 1.503 63.806 62.300 0.006 0.000 1.007 1037 V CB -1.070 30.754 31.823 0.003 0.000 0.638 1037 V HN 0.136 nan 8.190 nan 0.000 0.445 1038 I N 1.042 121.622 120.570 0.017 0.000 2.182 1038 I HA -0.347 3.822 4.170 -0.000 0.000 0.248 1038 I C 2.415 178.548 176.117 0.026 0.000 1.073 1038 I CA 2.327 63.642 61.300 0.025 0.000 1.335 1038 I CB -0.611 37.409 38.000 0.033 0.000 1.031 1038 I HN 0.341 nan 8.210 nan 0.000 0.420 1039 D N 0.211 120.630 120.400 0.032 0.000 2.087 1039 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 1039 D C 2.276 178.587 176.300 0.018 0.000 0.993 1039 D CA 1.383 55.403 54.000 0.033 0.000 0.828 1039 D CB -0.407 40.419 40.800 0.043 0.000 0.968 1039 D HN 0.440 nan 8.370 nan 0.000 0.448 1040 Q N 0.226 120.034 119.800 0.012 0.000 2.152 1040 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 1040 Q C 2.161 178.158 176.000 -0.004 0.000 0.985 1040 Q CA 1.464 57.269 55.803 0.004 0.000 0.863 1040 Q CB -0.188 28.550 28.738 0.001 0.000 0.904 1040 Q HN 0.251 nan 8.270 nan 0.000 0.422 1041 A N 1.578 124.395 122.820 -0.006 0.000 1.851 1041 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 1041 A C 2.061 179.639 177.584 -0.009 0.000 1.195 1041 A CA 1.680 53.707 52.037 -0.016 0.000 0.622 1041 A CB -0.484 18.507 19.000 -0.016 0.000 0.831 1041 A HN 0.227 nan 8.150 nan 0.000 0.444 1042 R N -0.555 119.947 120.500 0.003 0.000 2.091 1042 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 1042 R C 2.112 178.413 176.300 0.001 0.000 1.136 1042 R CA 1.379 57.482 56.100 0.005 0.000 0.959 1042 R CB -0.599 29.708 30.300 0.013 0.000 0.856 1042 R HN 0.520 nan 8.270 nan 0.000 0.437 1043 L N 0.950 122.174 121.223 0.002 0.000 1.943 1043 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 1043 L C 2.296 179.164 176.870 -0.004 0.000 1.074 1043 L CA 1.729 56.569 54.840 -0.000 0.000 0.759 1043 L CB -0.365 41.695 42.059 0.002 0.000 0.888 1043 L HN 0.147 nan 8.230 nan 0.000 0.433 1044 K N -0.601 119.794 120.400 -0.008 0.000 2.074 1044 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 1044 K C 2.057 178.650 176.600 -0.012 0.000 1.048 1044 K CA 1.832 58.113 56.287 -0.011 0.000 0.926 1044 K CB -0.337 32.153 32.500 -0.017 0.000 0.713 1044 K HN 0.304 nan 8.250 nan 0.000 0.444 1045 M N 1.005 120.597 119.600 -0.014 0.000 2.331 1045 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 1045 M C 1.376 177.672 176.300 -0.007 0.000 1.072 1045 M CA 1.625 56.918 55.300 -0.012 0.000 1.065 1045 M CB -0.020 32.575 32.600 -0.009 0.000 1.392 1045 M HN 0.154 nan 8.290 nan 0.000 0.427 1046 L N -2.257 118.963 121.223 -0.005 0.000 2.453 1046 L HA 0.361 4.701 4.340 -0.000 0.000 0.190 1046 L C 1.673 178.540 176.870 -0.004 0.000 1.093 1046 L CA 0.100 54.938 54.840 -0.004 0.000 0.834 1046 L CB -1.396 40.661 42.059 -0.003 0.000 1.090 1046 L HN 0.169 nan 8.230 nan 0.000 0.489 1047 G N 0.000 108.797 108.800 -0.004 0.000 5.446 1047 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925