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_B 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 0.006 0.000 1.063 909 I CA 0.000 61.306 61.300 0.009 0.000 1.566 909 I CB 0.000 38.007 38.000 0.011 0.000 1.214 910 S N 6.907 122.609 115.700 0.003 0.000 2.588 910 S HA 0.930 5.400 4.470 -0.000 0.000 0.275 910 S C -2.867 171.737 174.600 0.007 0.000 1.130 910 S CA -1.144 57.059 58.200 0.004 0.000 0.855 910 S CB 1.658 64.859 63.200 0.001 0.000 1.116 910 S HN 0.631 nan 8.310 nan 0.000 0.472 911 P HA 0.362 nan 4.420 nan 0.000 0.269 911 P C -2.656 174.657 177.300 0.021 0.000 1.215 911 P CA -0.901 62.208 63.100 0.015 0.000 0.780 911 P CB -0.889 30.821 31.700 0.016 0.000 0.898 912 P HA 0.213 nan 4.420 nan 0.000 0.271 912 P C -2.437 174.896 177.300 0.055 0.000 1.216 912 P CA -1.115 62.010 63.100 0.040 0.000 0.776 912 P CB -0.952 30.774 31.700 0.043 0.000 0.881 913 P HA -0.032 nan 4.420 nan 0.000 0.265 913 P C 0.406 177.759 177.300 0.087 0.000 1.187 913 P CA 0.364 63.526 63.100 0.103 0.000 0.766 913 P CB -0.053 31.769 31.700 0.204 0.000 0.820 914 T N 1.815 116.407 114.554 0.064 0.000 2.897 914 T HA 0.015 4.365 4.350 -0.000 0.000 0.304 914 T C 1.159 175.877 174.700 0.029 0.000 1.051 914 T CA 0.533 62.657 62.100 0.040 0.000 1.132 914 T CB -0.137 68.750 68.868 0.032 0.000 1.066 914 T HN 0.422 nan 8.240 nan 0.000 0.518 915 A N 4.522 127.350 122.820 0.014 0.000 2.379 915 A HA 0.238 4.558 4.320 -0.000 0.000 0.236 915 A C 1.505 179.084 177.584 -0.009 0.000 1.272 915 A CA -0.201 51.834 52.037 -0.003 0.000 0.886 915 A CB -0.118 18.880 19.000 -0.003 0.000 0.962 915 A HN 0.796 nan 8.150 nan 0.000 0.504 916 N N -0.197 118.502 118.700 -0.002 0.000 2.268 916 N HA 0.292 5.032 4.740 -0.000 0.000 0.204 916 N C -0.561 174.945 175.510 -0.006 0.000 1.124 916 N CA 0.389 53.437 53.050 -0.003 0.000 0.838 916 N CB 0.175 38.664 38.487 0.003 0.000 0.994 916 N HN 0.431 nan 8.380 nan 0.000 0.489 917 L N -0.528 120.687 121.223 -0.014 0.000 2.370 917 L HA 0.346 4.686 4.340 -0.000 0.000 0.266 917 L C -0.140 176.700 176.870 -0.050 0.000 1.002 917 L CA -0.993 53.834 54.840 -0.021 0.000 0.818 917 L CB 2.235 44.291 42.059 -0.006 0.000 1.325 917 L HN -0.096 nan 8.230 nan 0.000 0.418 918 D N 1.981 122.352 120.400 -0.048 0.000 2.351 918 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 918 D C 0.187 176.426 176.300 -0.102 0.000 1.137 918 D CA -0.067 53.891 54.000 -0.069 0.000 0.879 918 D CB 1.171 41.943 40.800 -0.047 0.000 1.181 918 D HN 0.368 nan 8.370 nan 0.000 0.448 919 R N 1.831 122.236 120.500 -0.158 0.000 2.472 919 R HA 0.047 4.387 4.340 -0.000 0.000 0.279 919 R C 1.415 177.618 176.300 -0.161 0.000 0.953 919 R CA 0.016 55.968 56.100 -0.247 0.000 1.088 919 R CB 0.142 30.135 30.300 -0.511 0.000 1.197 919 R HN 0.395 nan 8.270 nan 0.000 0.536 920 S N -0.520 115.123 115.700 -0.095 0.000 2.528 920 S HA 0.102 4.572 4.470 -0.000 0.000 0.219 920 S C 1.037 175.618 174.600 -0.033 0.000 0.985 920 S CA 0.181 58.346 58.200 -0.058 0.000 0.914 920 S CB 0.067 63.240 63.200 -0.046 0.000 0.776 920 S HN 0.209 nan 8.310 nan 0.000 0.526 921 N N 1.244 119.926 118.700 -0.030 0.000 2.416 921 N HA 0.151 4.891 4.740 -0.000 0.000 0.267 921 N C -1.562 173.948 175.510 -0.001 0.000 1.294 921 N CA 0.094 53.138 53.050 -0.011 0.000 0.891 921 N CB 0.575 39.056 38.487 -0.011 0.000 1.238 921 N HN 0.226 nan 8.380 nan 0.000 0.508 922 D N 1.255 121.656 120.400 0.002 0.000 2.464 922 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 922 D C 0.909 177.255 176.300 0.078 0.000 1.104 922 D CA -0.257 53.764 54.000 0.035 0.000 0.883 922 D CB 0.879 41.691 40.800 0.021 0.000 1.050 922 D HN -0.044 nan 8.370 nan 0.000 0.524 923 K N 1.754 122.188 120.400 0.057 0.000 2.167 923 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 923 K C 1.761 178.397 176.600 0.060 0.000 1.052 923 K CA 0.514 56.832 56.287 0.052 0.000 0.956 923 K CB 0.164 32.682 32.500 0.029 0.000 0.735 923 K HN 0.246 nan 8.250 nan 0.000 0.451 924 V N 0.767 120.720 119.914 0.065 0.000 2.407 924 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 924 V C 2.144 178.280 176.094 0.071 0.000 1.055 924 V CA 1.483 63.815 62.300 0.052 0.000 1.049 924 V CB -0.676 31.174 31.823 0.046 0.000 0.662 924 V HN 0.175 nan 8.190 nan 0.000 0.455 925 Y N 0.933 121.230 120.300 -0.006 0.000 2.263 925 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 925 Y C 2.662 178.558 175.900 -0.006 0.000 1.130 925 Y CA 2.055 60.152 58.100 -0.006 0.000 1.179 925 Y CB 0.011 38.469 38.460 -0.004 0.000 0.998 925 Y HN 0.361 nan 8.280 nan 0.000 0.532 926 E N -0.114 120.203 120.200 0.194 0.000 2.051 926 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 926 E C 1.777 178.400 176.600 0.038 0.000 0.991 926 E CA 1.715 58.184 56.400 0.114 0.000 0.799 926 E CB -0.290 29.459 29.700 0.083 0.000 0.748 926 E HN 0.633 nan 8.360 nan 0.000 0.449 927 N N -0.186 118.527 118.700 0.022 0.000 2.039 927 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 927 N C 2.025 177.514 175.510 -0.034 0.000 1.044 927 N CA 1.503 54.551 53.050 -0.004 0.000 0.847 927 N CB -0.098 38.388 38.487 -0.002 0.000 1.030 927 N HN -0.005 nan 8.380 nan 0.000 0.422 928 V N 1.423 121.299 119.914 -0.064 0.000 2.277 928 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 928 V C 2.328 178.350 176.094 -0.120 0.000 1.067 928 V CA 2.037 64.271 62.300 -0.111 0.000 1.047 928 V CB -1.060 30.653 31.823 -0.182 0.000 0.649 928 V HN 0.437 nan 8.190 nan 0.000 0.447 929 T N 0.062 114.540 114.554 -0.127 0.000 2.684 929 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 929 T C 1.863 176.540 174.700 -0.039 0.000 1.036 929 T CA 1.741 63.790 62.100 -0.085 0.000 1.148 929 T CB -0.746 68.111 68.868 -0.020 0.000 0.863 929 T HN 0.670 nan 8.240 nan 0.000 0.436 930 G N 1.389 110.178 108.800 -0.019 0.000 2.422 930 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 930 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 930 G C 1.535 176.426 174.900 -0.016 0.000 1.146 930 G CA 0.947 46.042 45.100 -0.009 0.000 0.769 930 G HN 0.446 nan 8.290 nan 0.000 0.547 931 L N 0.926 122.133 121.223 -0.027 0.000 2.046 931 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 931 L C 2.783 179.633 176.870 -0.033 0.000 1.077 931 L CA 1.489 56.312 54.840 -0.028 0.000 0.747 931 L CB -0.715 41.323 42.059 -0.036 0.000 0.896 931 L HN 0.071 nan 8.230 nan 0.000 0.432 932 V N 0.128 120.013 119.914 -0.048 0.000 2.427 932 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 932 V C 2.735 178.812 176.094 -0.027 0.000 1.051 932 V CA 1.610 63.881 62.300 -0.049 0.000 1.048 932 V CB -0.768 31.013 31.823 -0.070 0.000 0.666 932 V HN 0.426 nan 8.190 nan 0.000 0.456 933 K N 0.633 121.021 120.400 -0.020 0.000 2.044 933 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 933 K C 2.308 178.908 176.600 -0.000 0.000 1.049 933 K CA 1.759 58.042 56.287 -0.006 0.000 0.927 933 K CB -0.948 31.552 32.500 -0.001 0.000 0.713 933 K HN 0.483 nan 8.250 nan 0.000 0.443 934 A N 1.297 124.116 122.820 -0.001 0.000 1.865 934 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 934 A C 2.591 180.180 177.584 0.009 0.000 1.191 934 A CA 1.991 54.031 52.037 0.005 0.000 0.623 934 A CB -0.902 18.101 19.000 0.004 0.000 0.826 934 A HN 0.068 nan 8.150 nan 0.000 0.444 935 V N 0.060 119.975 119.914 0.002 0.000 2.324 935 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 935 V C 2.446 178.550 176.094 0.016 0.000 1.060 935 V CA 2.300 64.604 62.300 0.007 0.000 1.042 935 V CB -0.703 31.117 31.823 -0.005 0.000 0.650 935 V HN 0.579 nan 8.190 nan 0.000 0.450 936 I N -0.465 120.112 120.570 0.012 0.000 2.179 936 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 936 I C 2.548 178.677 176.117 0.020 0.000 1.088 936 I CA 1.584 62.895 61.300 0.018 0.000 1.357 936 I CB -0.386 37.623 38.000 0.014 0.000 1.051 936 I HN 0.314 nan 8.210 nan 0.000 0.409 937 E N 1.105 121.316 120.200 0.018 0.000 2.045 937 E HA -0.337 4.013 4.350 -0.000 0.000 0.212 937 E C 2.208 178.824 176.600 0.027 0.000 1.039 937 E CA 2.126 58.539 56.400 0.021 0.000 0.860 937 E CB -0.491 29.221 29.700 0.020 0.000 0.776 937 E HN 0.319 nan 8.360 nan 0.000 0.467 938 M N -0.028 119.590 119.600 0.030 0.000 2.124 938 M HA -0.295 4.185 4.480 -0.000 0.000 0.253 938 M C 2.031 178.349 176.300 0.031 0.000 1.077 938 M CA 2.676 57.998 55.300 0.037 0.000 1.085 938 M CB -0.264 32.357 32.600 0.036 0.000 1.320 938 M HN 0.168 nan 8.290 nan 0.000 0.404 939 S N 0.276 115.992 115.700 0.026 0.000 2.383 939 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 939 S C 1.796 176.407 174.600 0.019 0.000 1.026 939 S CA 1.401 59.614 58.200 0.021 0.000 0.981 939 S CB -0.502 62.714 63.200 0.027 0.000 0.818 939 S HN 0.659 nan 8.310 nan 0.000 0.472 940 S N 2.576 118.288 115.700 0.021 0.000 2.348 940 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 940 S C 1.747 176.361 174.600 0.023 0.000 1.033 940 S CA 1.122 59.334 58.200 0.020 0.000 1.010 940 S CB -0.322 62.890 63.200 0.019 0.000 0.891 940 S HN 0.331 nan 8.310 nan 0.000 0.442 941 K N 0.921 121.339 120.400 0.030 0.000 2.296 941 K HA 0.325 4.645 4.320 -0.000 0.000 0.200 941 K C 1.832 178.462 176.600 0.050 0.000 1.048 941 K CA 0.247 56.557 56.287 0.039 0.000 0.966 941 K CB -0.269 32.256 32.500 0.042 0.000 0.754 941 K HN 0.376 nan 8.250 nan 0.000 0.466 942 I N 0.492 121.088 120.570 0.044 0.000 2.315 942 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 942 I C 2.216 178.361 176.117 0.046 0.000 1.117 942 I CA 1.147 62.478 61.300 0.051 0.000 1.404 942 I CB 0.042 38.045 38.000 0.006 0.000 1.071 942 I HN 0.225 nan 8.210 nan 0.000 0.419 943 Q N 1.717 121.532 119.800 0.026 0.000 1.991 943 Q HA -0.230 4.110 4.340 -0.000 0.000 0.213 943 Q C -0.921 175.107 176.000 0.046 0.000 1.022 943 Q CA 3.384 59.200 55.803 0.022 0.000 0.877 943 Q CB -1.216 27.532 28.738 0.015 0.000 0.970 943 Q HN 0.349 nan 8.270 nan 0.000 0.414 944 P HA 0.151 nan 4.420 nan 0.000 0.245 944 P C -0.786 176.568 177.300 0.089 0.000 1.206 944 P CA 0.758 63.894 63.100 0.060 0.000 0.781 944 P CB -0.030 31.696 31.700 0.042 0.000 0.994 945 A N 2.092 124.986 122.820 0.124 0.000 2.488 945 A HA 0.415 4.735 4.320 -0.000 0.000 0.249 945 A C -2.273 175.444 177.584 0.221 0.000 1.083 945 A CA -0.958 51.174 52.037 0.158 0.000 0.768 945 A CB -0.739 18.377 19.000 0.193 0.000 1.017 945 A HN 0.102 nan 8.150 nan 0.000 0.496 946 P HA 0.275 nan 4.420 nan 0.000 0.278 946 P C -2.018 175.015 177.300 -0.445 0.000 1.266 946 P CA -1.676 61.399 63.100 -0.042 0.000 0.807 946 P CB 0.154 31.822 31.700 -0.053 0.000 1.094 947 P HA -0.219 nan 4.420 nan 0.000 0.216 947 P C 0.795 177.696 177.300 -0.665 0.000 1.154 947 P CA 1.798 64.155 63.100 -1.238 0.000 0.865 947 P CB -0.322 31.051 31.700 -0.546 0.000 0.789 948 E N -0.391 119.605 120.200 -0.340 0.000 2.472 948 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 948 E C 1.678 178.190 176.600 -0.147 0.000 1.046 948 E CA 0.826 57.111 56.400 -0.192 0.000 0.871 948 E CB -0.499 29.130 29.700 -0.119 0.000 0.806 948 E HN 0.470 nan 8.360 nan 0.000 0.533 949 E N -0.601 119.498 120.200 -0.169 0.000 2.306 949 E HA -0.023 4.327 4.350 -0.000 0.000 0.201 949 E C 1.527 178.132 176.600 0.008 0.000 0.874 949 E CA 0.289 56.656 56.400 -0.055 0.000 0.972 949 E CB -0.047 29.650 29.700 -0.005 0.000 0.957 949 E HN 0.447 nan 8.360 nan 0.000 0.492 950 Y N 0.248 120.558 120.300 0.015 0.000 2.200 950 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 950 Y C 2.091 177.999 175.900 0.014 0.000 1.137 950 Y CA 0.356 58.466 58.100 0.018 0.000 1.163 950 Y CB -1.182 37.293 38.460 0.025 0.000 0.988 950 Y HN -0.254 nan 8.280 nan 0.000 0.518 951 V N 2.160 122.101 119.914 0.046 0.000 2.250 951 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 951 V C -0.123 176.001 176.094 0.050 0.000 1.060 951 V CA 2.684 65.021 62.300 0.061 0.000 1.030 951 V CB -1.945 29.857 31.823 -0.035 0.000 0.643 951 V HN 0.332 nan 8.190 nan 0.000 0.445 952 P HA -0.124 nan 4.420 nan 0.000 0.218 952 P C 1.903 179.227 177.300 0.040 0.000 1.149 952 P CA 1.461 64.574 63.100 0.022 0.000 0.817 952 P CB -0.136 31.569 31.700 0.007 0.000 0.785 953 M N -1.103 118.535 119.600 0.063 0.000 2.108 953 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 953 M C 1.889 178.223 176.300 0.057 0.000 1.066 953 M CA 1.664 57.003 55.300 0.064 0.000 1.107 953 M CB -1.047 31.604 32.600 0.086 0.000 1.356 953 M HN -0.197 nan 8.290 nan 0.000 0.406 954 V N 0.355 120.313 119.914 0.073 0.000 2.407 954 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 954 V C 2.247 178.363 176.094 0.038 0.000 1.055 954 V CA 1.648 63.982 62.300 0.057 0.000 1.049 954 V CB -0.829 31.037 31.823 0.071 0.000 0.662 954 V HN 0.437 nan 8.190 nan 0.000 0.455 955 K N -0.293 120.128 120.400 0.036 0.000 2.032 955 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 955 K C 2.246 178.857 176.600 0.018 0.000 1.048 955 K CA 1.491 57.792 56.287 0.022 0.000 0.927 955 K CB -0.298 32.212 32.500 0.017 0.000 0.712 955 K HN 0.402 nan 8.250 nan 0.000 0.441 956 E N 0.764 120.976 120.200 0.020 0.000 2.055 956 E HA -0.212 4.138 4.350 -0.000 0.000 0.209 956 E C 2.184 178.791 176.600 0.012 0.000 1.036 956 E CA 1.253 57.662 56.400 0.015 0.000 0.849 956 E CB -0.747 28.964 29.700 0.018 0.000 0.767 956 E HN 0.047 nan 8.360 nan 0.000 0.461 957 V N 0.842 120.765 119.914 0.015 0.000 2.370 957 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 957 V C 2.350 178.448 176.094 0.006 0.000 1.068 957 V CA 2.137 64.443 62.300 0.009 0.000 1.061 957 V CB -1.125 30.706 31.823 0.013 0.000 0.656 957 V HN 0.394 nan 8.190 nan 0.000 0.455 958 G N -0.751 108.055 108.800 0.009 0.000 2.394 958 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 958 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 958 G C 1.570 176.471 174.900 0.003 0.000 1.165 958 G CA 0.700 45.804 45.100 0.006 0.000 0.784 958 G HN 0.442 nan 8.290 nan 0.000 0.535 959 L N 0.745 121.970 121.223 0.004 0.000 1.990 959 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 959 L C 3.455 180.325 176.870 0.000 0.000 1.072 959 L CA 1.320 56.162 54.840 0.003 0.000 0.755 959 L CB -0.498 41.563 42.059 0.004 0.000 0.889 959 L HN 0.325 nan 8.230 nan 0.000 0.432 960 A N -0.215 122.605 122.820 -0.000 0.000 1.908 960 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 960 A C 2.178 179.757 177.584 -0.008 0.000 1.181 960 A CA 1.926 53.961 52.037 -0.004 0.000 0.627 960 A CB -0.734 18.263 19.000 -0.005 0.000 0.818 960 A HN 0.355 nan 8.150 nan 0.000 0.445 961 L N -0.359 120.859 121.223 -0.008 0.000 2.056 961 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 961 L C 2.375 179.240 176.870 -0.009 0.000 1.078 961 L CA 2.298 57.132 54.840 -0.011 0.000 0.749 961 L CB -0.698 41.355 42.059 -0.009 0.000 0.901 961 L HN 0.454 nan 8.230 nan 0.000 0.433 962 R N -1.194 119.302 120.500 -0.006 0.000 2.075 962 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 962 R C 2.013 178.309 176.300 -0.006 0.000 1.126 962 R CA 1.904 58.001 56.100 -0.006 0.000 0.963 962 R CB -0.348 29.950 30.300 -0.003 0.000 0.858 962 R HN 0.483 nan 8.270 nan 0.000 0.435 963 T N 1.853 116.404 114.554 -0.005 0.000 2.720 963 T HA -0.199 4.150 4.350 -0.000 0.000 0.268 963 T C 1.710 176.406 174.700 -0.006 0.000 1.037 963 T CA 1.316 63.414 62.100 -0.004 0.000 1.144 963 T CB -0.348 68.519 68.868 -0.001 0.000 0.864 963 T HN 0.156 nan 8.240 nan 0.000 0.444 964 L N 1.147 122.364 121.223 -0.009 0.000 1.970 964 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 964 L C 2.303 179.165 176.870 -0.014 0.000 1.071 964 L CA 1.665 56.497 54.840 -0.013 0.000 0.751 964 L CB -0.879 41.168 42.059 -0.020 0.000 0.889 964 L HN 0.223 nan 8.230 nan 0.000 0.432 965 L N -0.535 120.679 121.223 -0.014 0.000 2.081 965 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 965 L C 2.678 179.538 176.870 -0.016 0.000 1.080 965 L CA 1.269 56.099 54.840 -0.016 0.000 0.754 965 L CB -1.100 40.951 42.059 -0.014 0.000 0.893 965 L HN 0.463 nan 8.230 nan 0.000 0.433 966 A N -0.114 122.699 122.820 -0.013 0.000 1.849 966 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 966 A C 2.381 179.958 177.584 -0.013 0.000 1.202 966 A CA 2.738 54.768 52.037 -0.012 0.000 0.629 966 A CB -1.232 17.763 19.000 -0.008 0.000 0.834 966 A HN 0.385 nan 8.150 nan 0.000 0.447 967 T N -0.151 114.398 114.554 -0.009 0.000 2.624 967 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 967 T C 1.887 176.580 174.700 -0.011 0.000 1.041 967 T CA 1.971 64.068 62.100 -0.006 0.000 1.159 967 T CB -0.705 68.163 68.868 0.000 0.000 0.863 967 T HN 0.182 nan 8.240 nan 0.000 0.434 968 V N 2.127 122.032 119.914 -0.015 0.000 2.324 968 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 968 V C 2.351 178.422 176.094 -0.038 0.000 1.060 968 V CA 1.897 64.182 62.300 -0.024 0.000 1.042 968 V CB -0.667 31.141 31.823 -0.026 0.000 0.650 968 V HN 0.455 nan 8.190 nan 0.000 0.450 969 D N -0.221 120.157 120.400 -0.036 0.000 2.221 969 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 969 D C 2.141 178.411 176.300 -0.049 0.000 0.982 969 D CA 1.262 55.234 54.000 -0.047 0.000 0.857 969 D CB -0.114 40.665 40.800 -0.035 0.000 0.934 969 D HN 0.575 nan 8.370 nan 0.000 0.475 970 E N -0.750 119.430 120.200 -0.033 0.000 2.371 970 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 970 E C 1.734 178.319 176.600 -0.026 0.000 1.012 970 E CA 0.473 56.858 56.400 -0.025 0.000 0.860 970 E CB 0.314 30.006 29.700 -0.013 0.000 0.811 970 E HN 0.081 nan 8.360 nan 0.000 0.502 971 T N 0.573 115.108 114.554 -0.032 0.000 2.852 971 T HA 0.006 4.355 4.350 -0.000 0.000 0.256 971 T C 1.812 176.487 174.700 -0.041 0.000 1.038 971 T CA 0.341 62.427 62.100 -0.023 0.000 1.141 971 T CB -0.048 68.812 68.868 -0.013 0.000 0.869 971 T HN 0.094 nan 8.240 nan 0.000 0.439 972 I N 1.711 122.221 120.570 -0.100 0.000 2.130 972 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 972 I C -0.966 175.043 176.117 -0.180 0.000 1.023 972 I CA 1.712 62.871 61.300 -0.233 0.000 1.293 972 I CB -1.621 36.144 38.000 -0.391 0.000 1.001 972 I HN 0.224 nan 8.210 nan 0.000 0.407 973 P HA -0.009 nan 4.420 nan 0.000 0.247 973 P C 1.242 178.600 177.300 0.096 0.000 1.225 973 P CA 0.940 64.070 63.100 0.050 0.000 0.768 973 P CB -0.046 31.669 31.700 0.027 0.000 1.020 974 L N -2.027 119.238 121.223 0.069 0.000 2.585 974 L HA 0.174 4.514 4.340 -0.000 0.000 0.226 974 L C 0.856 177.782 176.870 0.093 0.000 1.113 974 L CA 0.094 54.974 54.840 0.066 0.000 0.876 974 L CB -0.041 42.040 42.059 0.036 0.000 1.072 974 L HN -0.029 nan 8.230 nan 0.000 0.468 975 L N -0.476 120.847 121.223 0.166 0.000 2.352 975 L HA 0.451 4.791 4.340 -0.000 0.000 0.269 975 L C -2.245 174.723 176.870 0.163 0.000 1.034 975 L CA -2.195 52.748 54.840 0.171 0.000 0.806 975 L CB 0.578 42.741 42.059 0.174 0.000 1.244 975 L HN -0.296 nan 8.230 nan 0.000 0.447 976 P HA -0.019 nan 4.420 nan 0.000 0.264 976 P C 0.125 177.277 177.300 -0.247 0.000 1.193 976 P CA 0.151 63.215 63.100 -0.060 0.000 0.763 976 P CB 0.892 32.578 31.700 -0.023 0.000 0.810 977 A N 3.544 126.088 122.820 -0.459 0.000 1.948 977 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 977 A C 2.096 179.473 177.584 -0.346 0.000 1.177 977 A CA 2.369 53.957 52.037 -0.749 0.000 0.636 977 A CB -1.624 17.137 19.000 -0.399 0.000 0.815 977 A HN 0.594 nan 8.150 nan 0.000 0.449 978 S N -0.322 115.279 115.700 -0.166 0.000 2.402 978 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 978 S C 1.857 176.452 174.600 -0.009 0.000 1.030 978 S CA 1.996 60.157 58.200 -0.064 0.000 1.003 978 S CB -1.164 62.011 63.200 -0.042 0.000 0.813 978 S HN 0.925 nan 8.310 nan 0.000 0.477 979 T N -0.810 113.757 114.554 0.022 0.000 3.060 979 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 979 T C 1.318 176.112 174.700 0.158 0.000 1.079 979 T CA 0.018 62.165 62.100 0.078 0.000 1.013 979 T CB -0.680 68.236 68.868 0.080 0.000 0.975 979 T HN 0.608 nan 8.240 nan 0.000 0.518 980 H N 0.344 119.416 119.070 0.003 0.000 2.422 980 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 980 H C 2.537 177.866 175.328 0.002 0.000 1.098 980 H CA 1.260 57.310 56.048 0.002 0.000 1.315 980 H CB 0.218 29.982 29.762 0.002 0.000 1.382 980 H HN 0.242 nan 8.280 nan 0.000 0.523 981 R N 1.448 122.026 120.500 0.130 0.000 2.066 981 R HA -0.067 4.273 4.340 -0.000 0.000 0.224 981 R C 2.119 178.446 176.300 0.046 0.000 1.122 981 R CA 1.415 57.557 56.100 0.071 0.000 0.974 981 R CB -0.306 30.023 30.300 0.047 0.000 0.871 981 R HN 0.306 nan 8.270 nan 0.000 0.435 982 E N 0.031 120.257 120.200 0.043 0.000 2.038 982 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 982 E C 1.868 178.482 176.600 0.022 0.000 1.000 982 E CA 1.910 58.327 56.400 0.028 0.000 0.803 982 E CB -0.167 29.549 29.700 0.026 0.000 0.750 982 E HN 0.396 nan 8.360 nan 0.000 0.448 983 I N 1.244 121.829 120.570 0.026 0.000 2.264 983 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 983 I C 2.298 178.413 176.117 -0.003 0.000 1.111 983 I CA 1.312 62.617 61.300 0.008 0.000 1.382 983 I CB -0.265 37.736 38.000 0.001 0.000 1.060 983 I HN 0.138 nan 8.210 nan 0.000 0.418 984 E N 0.157 120.357 120.200 0.000 0.000 2.118 984 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 984 E C 2.249 178.848 176.600 -0.002 0.000 0.992 984 E CA 1.293 57.689 56.400 -0.006 0.000 0.804 984 E CB -0.105 29.596 29.700 0.003 0.000 0.741 984 E HN 0.415 nan 8.360 nan 0.000 0.458 985 M N -0.030 119.572 119.600 0.004 0.000 2.156 985 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 985 M C 2.524 178.824 176.300 -0.001 0.000 1.067 985 M CA 1.023 56.325 55.300 0.003 0.000 1.131 985 M CB -1.024 31.580 32.600 0.006 0.000 1.368 985 M HN 0.088 nan 8.290 nan 0.000 0.416 986 A N 0.212 123.031 122.820 -0.002 0.000 1.927 986 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 986 A C 2.132 179.710 177.584 -0.010 0.000 1.185 986 A CA 2.009 54.042 52.037 -0.006 0.000 0.639 986 A CB -0.868 18.128 19.000 -0.007 0.000 0.820 986 A HN 0.609 nan 8.150 nan 0.000 0.451 987 Q N -0.906 118.887 119.800 -0.011 0.000 2.020 987 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 987 Q C 2.204 178.197 176.000 -0.010 0.000 0.982 987 Q CA 1.930 57.725 55.803 -0.013 0.000 0.838 987 Q CB -0.187 28.541 28.738 -0.017 0.000 0.899 987 Q HN 0.602 nan 8.270 nan 0.000 0.423 988 K N 0.512 120.907 120.400 -0.007 0.000 2.059 988 K HA -0.224 4.095 4.320 -0.000 0.000 0.212 988 K C 1.901 178.499 176.600 -0.005 0.000 1.050 988 K CA 1.304 57.588 56.287 -0.005 0.000 0.927 988 K CB -0.453 32.046 32.500 -0.002 0.000 0.714 988 K HN 0.117 nan 8.250 nan 0.000 0.447 989 L N 0.745 121.965 121.223 -0.005 0.000 2.046 989 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 989 L C 1.679 178.545 176.870 -0.007 0.000 1.077 989 L CA 1.613 56.451 54.840 -0.005 0.000 0.747 989 L CB -0.410 41.646 42.059 -0.005 0.000 0.896 989 L HN 0.192 nan 8.230 nan 0.000 0.432 990 L N -0.170 121.047 121.223 -0.011 0.000 2.013 990 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 990 L C 2.522 179.387 176.870 -0.009 0.000 1.073 990 L CA 1.892 56.724 54.840 -0.013 0.000 0.753 990 L CB -0.960 41.089 42.059 -0.017 0.000 0.890 990 L HN 0.488 nan 8.230 nan 0.000 0.432 991 N N -0.315 118.381 118.700 -0.007 0.000 2.036 991 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 991 N C 2.053 177.562 175.510 -0.002 0.000 1.037 991 N CA 1.978 55.026 53.050 -0.004 0.000 0.855 991 N CB -0.188 38.297 38.487 -0.004 0.000 1.033 991 N HN 0.336 nan 8.380 nan 0.000 0.423 992 S N 1.378 117.077 115.700 -0.001 0.000 2.387 992 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 992 S C 1.396 175.997 174.600 0.002 0.000 1.035 992 S CA 1.609 59.810 58.200 0.001 0.000 1.014 992 S CB -0.252 62.949 63.200 0.001 0.000 0.836 992 S HN 0.142 nan 8.310 nan 0.000 0.466 993 D N 0.942 121.342 120.400 0.000 0.000 2.123 993 D HA -0.041 4.599 4.640 -0.000 0.000 0.196 993 D C 1.837 178.139 176.300 0.004 0.000 0.992 993 D CA 1.080 55.081 54.000 0.002 0.000 0.833 993 D CB -0.524 40.274 40.800 -0.004 0.000 0.954 993 D HN 0.413 nan 8.370 nan 0.000 0.455 994 L N 0.535 121.759 121.223 0.001 0.000 2.072 994 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 994 L C 2.180 179.053 176.870 0.006 0.000 1.079 994 L CA 1.767 56.609 54.840 0.004 0.000 0.752 994 L CB -0.945 41.115 42.059 0.002 0.000 0.906 994 L HN 0.071 nan 8.230 nan 0.000 0.436 995 G N -0.850 107.953 108.800 0.004 0.000 2.631 995 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.219 995 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.219 995 G C 1.501 176.405 174.900 0.006 0.000 1.214 995 G CA 1.078 46.181 45.100 0.005 0.000 0.785 995 G HN 0.534 nan 8.290 nan 0.000 0.596 996 E N -0.332 119.872 120.200 0.008 0.000 2.118 996 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 996 E C 2.459 179.066 176.600 0.012 0.000 0.992 996 E CA 1.035 57.441 56.400 0.010 0.000 0.804 996 E CB -0.194 29.514 29.700 0.013 0.000 0.741 996 E HN 0.334 nan 8.360 nan 0.000 0.458 997 L N 0.996 122.227 121.223 0.013 0.000 2.046 997 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 997 L C 2.064 178.943 176.870 0.015 0.000 1.077 997 L CA 1.491 56.340 54.840 0.014 0.000 0.747 997 L CB -0.413 41.655 42.059 0.016 0.000 0.896 997 L HN 0.205 nan 8.230 nan 0.000 0.432 998 I N -0.126 120.453 120.570 0.015 0.000 2.163 998 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 998 I C 2.111 178.234 176.117 0.010 0.000 1.085 998 I CA 1.366 62.676 61.300 0.017 0.000 1.347 998 I CB -0.534 37.473 38.000 0.013 0.000 1.044 998 I HN 0.359 nan 8.210 nan 0.000 0.408 999 N N 0.894 119.595 118.700 0.002 0.000 2.137 999 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 999 N C 1.725 177.219 175.510 -0.027 0.000 1.017 999 N CA 1.231 54.274 53.050 -0.011 0.000 0.859 999 N CB -0.226 38.256 38.487 -0.008 0.000 1.002 999 N HN 0.271 nan 8.380 nan 0.000 0.428 1000 K N 0.550 120.942 120.400 -0.014 0.000 2.116 1000 K HA 0.036 4.355 4.320 -0.000 0.000 0.203 1000 K C 1.970 178.557 176.600 -0.023 0.000 1.052 1000 K CA 0.304 56.579 56.287 -0.020 0.000 0.952 1000 K CB -0.466 32.046 32.500 0.020 0.000 0.729 1000 K HN 0.313 nan 8.250 nan 0.000 0.446 1001 M N 1.358 120.963 119.600 0.007 0.000 2.144 1001 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 1001 M C 1.455 177.804 176.300 0.082 0.000 1.067 1001 M CA 1.693 57.027 55.300 0.057 0.000 1.095 1001 M CB 0.052 32.708 32.600 0.094 0.000 1.365 1001 M HN -0.099 nan 8.290 nan 0.000 0.406 1002 K N 0.579 120.994 120.400 0.026 0.000 2.097 1002 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 1002 K C 1.957 178.549 176.600 -0.014 0.000 1.049 1002 K CA 1.249 57.543 56.287 0.011 0.000 0.933 1002 K CB -0.698 31.793 32.500 -0.014 0.000 0.717 1002 K HN 0.466 nan 8.250 nan 0.000 0.442 1003 L N 0.547 121.708 121.223 -0.104 0.000 2.072 1003 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 1003 L C 2.570 179.422 176.870 -0.029 0.000 1.079 1003 L CA 0.994 55.677 54.840 -0.262 0.000 0.752 1003 L CB -0.647 40.861 42.059 -0.917 0.000 0.906 1003 L HN 0.078 nan 8.230 nan 0.000 0.436 1004 A N -0.378 122.471 122.820 0.048 0.000 1.986 1004 A HA -0.258 4.061 4.320 -0.000 0.000 0.220 1004 A C 2.229 180.009 177.584 0.327 0.000 1.171 1004 A CA 1.677 53.837 52.037 0.205 0.000 0.640 1004 A CB -0.385 18.593 19.000 -0.036 0.000 0.811 1004 A HN 0.518 nan 8.150 nan 0.000 0.451 1005 Q N -1.093 118.864 119.800 0.262 0.000 2.033 1005 Q HA -0.172 4.168 4.340 -0.000 0.000 0.196 1005 Q C 2.252 178.274 176.000 0.037 0.000 0.970 1005 Q CA 1.374 57.280 55.803 0.171 0.000 0.828 1005 Q CB -0.251 28.543 28.738 0.093 0.000 0.895 1005 Q HN 0.774 nan 8.270 nan 0.000 0.440 1006 Q N -0.134 119.621 119.800 -0.074 0.000 2.248 1006 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 1006 Q C 0.355 176.051 176.000 -0.506 0.000 0.984 1006 Q CA 1.379 56.968 55.803 -0.357 0.000 0.875 1006 Q CB 0.026 28.379 28.738 -0.641 0.000 0.910 1006 Q HN 0.430 nan 8.270 nan 0.000 0.433 1007 Y N -1.434 118.920 120.300 0.091 0.000 2.708 1007 Y HA 0.146 4.696 4.550 -0.000 0.000 0.287 1007 Y C 1.125 177.100 175.900 0.125 0.000 1.145 1007 Y CA -0.381 57.797 58.100 0.129 0.000 1.249 1007 Y CB 0.607 39.206 38.460 0.232 0.000 1.152 1007 Y HN -0.055 nan 8.280 nan 0.000 0.532 1008 V N 0.527 120.529 119.914 0.147 0.000 3.141 1008 V HA -0.143 3.976 4.120 -0.000 0.000 0.265 1008 V C 1.426 177.581 176.094 0.102 0.000 1.126 1008 V CA 1.497 63.881 62.300 0.140 0.000 1.141 1008 V CB -0.083 31.794 31.823 0.089 0.000 0.743 1008 V HN 0.442 nan 8.190 nan 0.000 0.492 1009 M N 0.560 120.211 119.600 0.085 0.000 2.371 1009 M HA 0.235 4.715 4.480 -0.000 0.000 0.246 1009 M C 0.758 177.111 176.300 0.089 0.000 1.103 1009 M CA 0.504 55.845 55.300 0.068 0.000 1.010 1009 M CB -0.247 32.377 32.600 0.040 0.000 1.457 1009 M HN 0.620 nan 8.290 nan 0.000 0.486 1010 T N -3.248 111.386 114.554 0.133 0.000 2.907 1010 T HA 0.423 4.772 4.350 -0.000 0.000 0.290 1010 T C 1.189 175.952 174.700 0.105 0.000 1.066 1010 T CA -0.128 62.052 62.100 0.134 0.000 1.012 1010 T CB 1.705 70.701 68.868 0.212 0.000 1.184 1010 T HN 0.182 nan 8.240 nan 0.000 0.522 1011 S N 1.132 116.868 115.700 0.061 0.000 2.368 1011 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 1011 S C 1.993 176.586 174.600 -0.013 0.000 1.044 1011 S CA 1.517 59.725 58.200 0.014 0.000 1.062 1011 S CB -1.284 61.908 63.200 -0.013 0.000 0.931 1011 S HN 0.663 nan 8.310 nan 0.000 0.440 1012 L N 1.592 122.797 121.223 -0.030 0.000 2.651 1012 L HA -0.109 4.231 4.340 -0.000 0.000 0.236 1012 L C 2.819 179.707 176.870 0.030 0.000 1.173 1012 L CA 1.012 55.763 54.840 -0.148 0.000 0.843 1012 L CB -0.797 41.090 42.059 -0.286 0.000 0.964 1012 L HN 0.439 nan 8.230 nan 0.000 0.454 1013 Q N 0.249 120.129 119.800 0.133 0.000 2.084 1013 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 1013 Q C 2.222 178.255 176.000 0.055 0.000 0.978 1013 Q CA 1.573 57.477 55.803 0.168 0.000 0.844 1013 Q CB 0.124 28.961 28.738 0.164 0.000 0.898 1013 Q HN 0.416 nan 8.270 nan 0.000 0.426 1014 Q N -0.263 119.532 119.800 -0.008 0.000 2.269 1014 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 1014 Q C 1.769 177.715 176.000 -0.091 0.000 0.946 1014 Q CA 1.265 57.043 55.803 -0.041 0.000 0.877 1014 Q CB 0.017 28.737 28.738 -0.031 0.000 0.963 1014 Q HN 0.447 nan 8.270 nan 0.000 0.472 1015 E N 0.372 120.470 120.200 -0.169 0.000 2.015 1015 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 1015 E C 1.528 177.995 176.600 -0.222 0.000 0.991 1015 E CA 1.237 57.481 56.400 -0.260 0.000 0.802 1015 E CB -0.280 29.146 29.700 -0.455 0.000 0.759 1015 E HN 0.265 nan 8.360 nan 0.000 0.447 1016 Y N 1.153 121.407 120.300 -0.076 0.000 2.256 1016 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 1016 Y C 2.146 177.981 175.900 -0.108 0.000 1.155 1016 Y CA 1.280 59.335 58.100 -0.075 0.000 1.203 1016 Y CB -0.303 38.133 38.460 -0.040 0.000 0.980 1016 Y HN 0.055 nan 8.280 nan 0.000 0.530 1017 K N 0.265 120.657 120.400 -0.014 0.000 2.057 1017 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 1017 K C 2.043 178.601 176.600 -0.070 0.000 1.049 1017 K CA 1.560 57.780 56.287 -0.112 0.000 0.931 1017 K CB -0.189 32.228 32.500 -0.138 0.000 0.714 1017 K HN 0.272 nan 8.250 nan 0.000 0.440 1018 K N 1.043 121.407 120.400 -0.059 0.000 2.032 1018 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 1018 K C 2.192 178.772 176.600 -0.033 0.000 1.048 1018 K CA 1.616 57.872 56.287 -0.052 0.000 0.927 1018 K CB -0.045 32.416 32.500 -0.065 0.000 0.712 1018 K HN 0.197 nan 8.250 nan 0.000 0.441 1019 Q N 0.048 119.840 119.800 -0.012 0.000 2.226 1019 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 1019 Q C 2.055 178.065 176.000 0.016 0.000 0.975 1019 Q CA 1.232 57.045 55.803 0.017 0.000 0.866 1019 Q CB -0.065 28.714 28.738 0.068 0.000 0.915 1019 Q HN 0.368 nan 8.270 nan 0.000 0.440 1020 M N 0.070 119.669 119.600 -0.001 0.000 2.067 1020 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 1020 M C 2.061 178.361 176.300 -0.000 0.000 1.069 1020 M CA 1.534 56.827 55.300 -0.012 0.000 1.117 1020 M CB -0.382 32.183 32.600 -0.059 0.000 1.334 1020 M HN 0.214 nan 8.290 nan 0.000 0.407 1021 L N -0.695 120.523 121.223 -0.009 0.000 2.042 1021 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 1021 L C 2.529 179.421 176.870 0.036 0.000 1.076 1021 L CA 1.376 56.222 54.840 0.011 0.000 0.749 1021 L CB -1.433 40.623 42.059 -0.006 0.000 0.893 1021 L HN 0.288 nan 8.230 nan 0.000 0.432 1022 T N 0.092 114.653 114.554 0.012 0.000 2.597 1022 T HA -0.307 4.042 4.350 -0.000 0.000 0.267 1022 T C 2.025 176.765 174.700 0.066 0.000 1.053 1022 T CA 1.888 64.002 62.100 0.024 0.000 1.165 1022 T CB -0.400 68.468 68.868 0.000 0.000 0.863 1022 T HN 0.491 nan 8.240 nan 0.000 0.427 1023 A N 1.040 123.887 122.820 0.043 0.000 1.930 1023 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 1023 A C 2.607 180.217 177.584 0.044 0.000 1.175 1023 A CA 1.846 53.906 52.037 0.039 0.000 0.627 1023 A CB -0.999 18.016 19.000 0.026 0.000 0.815 1023 A HN 0.529 nan 8.150 nan 0.000 0.443 1024 A N -1.328 121.521 122.820 0.048 0.000 1.898 1024 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 1024 A C 2.109 179.728 177.584 0.059 0.000 1.181 1024 A CA 1.597 53.659 52.037 0.042 0.000 0.620 1024 A CB -1.005 18.018 19.000 0.038 0.000 0.819 1024 A HN 0.717 nan 8.150 nan 0.000 0.442 1025 H N 0.160 119.224 119.070 -0.010 0.000 2.265 1025 H HA -0.222 4.334 4.556 -0.000 0.000 0.293 1025 H C 2.423 177.744 175.328 -0.012 0.000 1.089 1025 H CA 2.152 58.194 56.048 -0.011 0.000 1.244 1025 H CB -0.308 29.447 29.762 -0.011 0.000 1.355 1025 H HN 0.421 nan 8.280 nan 0.000 0.485 1026 A N 1.281 124.156 122.820 0.091 0.000 1.896 1026 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 1026 A C 2.588 180.147 177.584 -0.042 0.000 1.206 1026 A CA 2.057 54.105 52.037 0.019 0.000 0.647 1026 A CB -1.199 17.823 19.000 0.038 0.000 0.828 1026 A HN 0.438 nan 8.150 nan 0.000 0.455 1027 L N -0.438 120.767 121.223 -0.029 0.000 1.990 1027 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 1027 L C 2.833 179.660 176.870 -0.072 0.000 1.072 1027 L CA 2.514 57.330 54.840 -0.039 0.000 0.755 1027 L CB -1.072 40.973 42.059 -0.023 0.000 0.889 1027 L HN 0.431 nan 8.230 nan 0.000 0.432 1028 A N -1.224 121.533 122.820 -0.106 0.000 1.873 1028 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 1028 A C 2.289 179.781 177.584 -0.153 0.000 1.193 1028 A CA 2.487 54.441 52.037 -0.138 0.000 0.629 1028 A CB -1.296 17.595 19.000 -0.180 0.000 0.826 1028 A HN 0.327 nan 8.150 nan 0.000 0.447 1029 V N 0.728 120.522 119.914 -0.201 0.000 2.287 1029 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 1029 V C 2.197 178.233 176.094 -0.096 0.000 1.053 1029 V CA 2.461 64.662 62.300 -0.164 0.000 1.027 1029 V CB -0.930 30.801 31.823 -0.154 0.000 0.646 1029 V HN 0.538 nan 8.190 nan 0.000 0.447 1030 D N 0.406 120.761 120.400 -0.075 0.000 2.144 1030 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 1030 D C 2.164 178.432 176.300 -0.054 0.000 0.978 1030 D CA 1.511 55.482 54.000 -0.050 0.000 0.833 1030 D CB -0.413 40.366 40.800 -0.034 0.000 0.961 1030 D HN 0.454 nan 8.370 nan 0.000 0.470 1031 A N 0.446 123.227 122.820 -0.065 0.000 2.070 1031 A HA -0.171 4.148 4.320 -0.000 0.000 0.220 1031 A C 2.015 179.550 177.584 -0.082 0.000 1.159 1031 A CA 1.286 53.283 52.037 -0.067 0.000 0.656 1031 A CB -0.219 18.738 19.000 -0.071 0.000 0.800 1031 A HN 0.130 nan 8.150 nan 0.000 0.453 1032 K N -0.530 119.816 120.400 -0.089 0.000 2.099 1032 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 1032 K C 1.637 178.196 176.600 -0.068 0.000 1.047 1032 K CA 0.763 56.992 56.287 -0.097 0.000 0.963 1032 K CB -0.136 32.301 32.500 -0.104 0.000 0.759 1032 K HN 0.324 nan 8.250 nan 0.000 0.451 1033 N N 1.630 120.299 118.700 -0.052 0.000 2.096 1033 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 1033 N C 1.633 177.127 175.510 -0.027 0.000 1.017 1033 N CA 1.084 54.115 53.050 -0.033 0.000 0.870 1033 N CB -0.485 37.986 38.487 -0.027 0.000 1.024 1033 N HN 0.032 nan 8.380 nan 0.000 0.434 1034 L N 1.037 122.240 121.223 -0.033 0.000 1.933 1034 L HA -0.142 4.198 4.340 -0.000 0.000 0.220 1034 L C 2.224 179.081 176.870 -0.023 0.000 1.078 1034 L CA 1.346 56.170 54.840 -0.027 0.000 0.773 1034 L CB -1.354 40.685 42.059 -0.033 0.000 0.890 1034 L HN 0.170 nan 8.230 nan 0.000 0.434 1035 L N -0.018 121.181 121.223 -0.039 0.000 2.082 1035 L HA -0.357 3.982 4.340 -0.000 0.000 0.223 1035 L C 2.197 179.067 176.870 0.000 0.000 1.086 1035 L CA 2.439 57.261 54.840 -0.029 0.000 0.793 1035 L CB -1.325 40.679 42.059 -0.092 0.000 0.896 1035 L HN 0.475 nan 8.230 nan 0.000 0.441 1036 D N -1.046 119.349 120.400 -0.008 0.000 2.117 1036 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 1036 D C 2.331 178.639 176.300 0.014 0.000 0.987 1036 D CA 1.694 55.699 54.000 0.009 0.000 0.829 1036 D CB -0.338 40.464 40.800 0.003 0.000 0.961 1036 D HN 0.337 nan 8.370 nan 0.000 0.460 1037 V N 1.127 121.046 119.914 0.008 0.000 2.332 1037 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 1037 V C 2.447 178.553 176.094 0.021 0.000 1.055 1037 V CA 1.172 63.480 62.300 0.013 0.000 1.038 1037 V CB -0.301 31.528 31.823 0.009 0.000 0.651 1037 V HN 0.171 nan 8.190 nan 0.000 0.450 1038 I N -0.151 120.431 120.570 0.020 0.000 2.676 1038 I HA -0.145 4.025 4.170 -0.000 0.000 0.259 1038 I C 2.008 178.147 176.117 0.036 0.000 1.194 1038 I CA 0.947 62.263 61.300 0.027 0.000 1.473 1038 I CB -0.286 37.728 38.000 0.023 0.000 1.096 1038 I HN 0.320 nan 8.210 nan 0.000 0.443 1039 D N 0.321 120.745 120.400 0.039 0.000 2.091 1039 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 1039 D C 2.162 178.482 176.300 0.033 0.000 0.980 1039 D CA 0.879 54.906 54.000 0.044 0.000 0.831 1039 D CB -0.330 40.503 40.800 0.056 0.000 0.987 1039 D HN 0.149 nan 8.370 nan 0.000 0.460 1040 Q N 0.704 120.521 119.800 0.028 0.000 2.217 1040 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 1040 Q C 2.012 178.027 176.000 0.025 0.000 0.988 1040 Q CA 1.246 57.063 55.803 0.024 0.000 0.878 1040 Q CB -0.606 28.144 28.738 0.020 0.000 0.909 1040 Q HN 0.298 nan 8.270 nan 0.000 0.424 1041 A N 0.710 123.548 122.820 0.031 0.000 1.840 1041 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 1041 A C 2.163 179.768 177.584 0.035 0.000 1.198 1041 A CA 1.331 53.391 52.037 0.038 0.000 0.608 1041 A CB -0.460 18.568 19.000 0.047 0.000 0.839 1041 A HN 0.301 nan 8.150 nan 0.000 0.443 1042 R N -0.330 120.191 120.500 0.034 0.000 2.113 1042 R HA -0.147 4.193 4.340 -0.000 0.000 0.244 1042 R C 2.020 178.333 176.300 0.022 0.000 1.142 1042 R CA 1.848 57.966 56.100 0.029 0.000 0.953 1042 R CB -0.632 29.685 30.300 0.029 0.000 0.860 1042 R HN 0.519 nan 8.270 nan 0.000 0.438 1043 L N 0.399 121.634 121.223 0.020 0.000 2.156 1043 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 1043 L C 2.433 179.310 176.870 0.013 0.000 1.095 1043 L CA 1.091 55.941 54.840 0.015 0.000 0.770 1043 L CB -0.337 41.730 42.059 0.015 0.000 0.914 1043 L HN 0.166 nan 8.230 nan 0.000 0.439 1044 K N -0.303 120.106 120.400 0.015 0.000 2.057 1044 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 1044 K C 2.114 178.720 176.600 0.010 0.000 1.049 1044 K CA 1.469 57.763 56.287 0.011 0.000 0.931 1044 K CB -0.078 32.430 32.500 0.013 0.000 0.714 1044 K HN 0.117 nan 8.250 nan 0.000 0.440 1045 M N 0.867 120.475 119.600 0.015 0.000 2.200 1045 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 1045 M C 1.570 177.876 176.300 0.010 0.000 1.066 1045 M CA 1.451 56.759 55.300 0.014 0.000 1.127 1045 M CB -0.055 32.559 32.600 0.023 0.000 1.379 1045 M HN 0.041 nan 8.290 nan 0.000 0.420 1046 L N -0.475 120.754 121.223 0.010 0.000 2.341 1046 L HA 0.247 4.587 4.340 -0.000 0.000 0.214 1046 L C 1.298 178.171 176.870 0.005 0.000 1.115 1046 L CA 0.143 54.988 54.840 0.007 0.000 0.820 1046 L CB -1.264 40.800 42.059 0.007 0.000 0.944 1046 L HN 0.555 nan 8.230 nan 0.000 0.452 1047 G N 0.000 108.803 108.800 0.005 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 45.102 45.100 0.004 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925