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 2bc5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMWD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 D N 0.366 120.763 120.400 -0.007 0.000 2.383 2 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 2 D C 1.420 177.727 176.300 0.011 0.000 1.170 2 D CA -0.479 53.521 54.000 -0.001 0.000 0.977 2 D CB 1.023 41.824 40.800 0.001 0.000 1.120 2 D HN 0.407 nan 8.370 nan 0.000 0.481 3 L N 1.197 122.436 121.223 0.027 0.000 1.990 3 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 3 L C 2.091 179.003 176.870 0.071 0.000 1.072 3 L CA 1.956 56.836 54.840 0.067 0.000 0.755 3 L CB -0.681 41.442 42.059 0.106 0.000 0.889 3 L HN 0.475 nan 8.230 nan 0.000 0.432 4 E N -0.755 119.476 120.200 0.052 0.000 2.070 4 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 4 E C 1.804 178.427 176.600 0.038 0.000 1.004 4 E CA 1.566 57.992 56.400 0.044 0.000 0.805 4 E CB -0.084 29.631 29.700 0.026 0.000 0.744 4 E HN 0.588 nan 8.360 nan 0.000 0.451 5 D N 0.293 120.708 120.400 0.026 0.000 2.087 5 D HA -0.177 4.462 4.640 -0.000 0.000 0.192 5 D C 1.650 177.965 176.300 0.025 0.000 0.993 5 D CA 0.914 54.926 54.000 0.019 0.000 0.828 5 D CB -0.622 40.183 40.800 0.009 0.000 0.968 5 D HN 0.144 nan 8.370 nan 0.000 0.448 6 N N 0.386 119.102 118.700 0.025 0.000 2.094 6 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 6 N C 1.856 177.402 175.510 0.059 0.000 1.023 6 N CA 0.860 53.926 53.050 0.027 0.000 0.857 6 N CB -0.269 38.222 38.487 0.006 0.000 1.013 6 N HN 0.185 nan 8.380 nan 0.000 0.426 7 M N 1.139 120.790 119.600 0.085 0.000 2.117 7 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 7 M C 1.764 178.111 176.300 0.079 0.000 1.065 7 M CA 1.198 56.566 55.300 0.112 0.000 1.114 7 M CB -0.916 31.760 32.600 0.126 0.000 1.361 7 M HN 0.093 nan 8.290 nan 0.000 0.408 8 E N -0.266 119.966 120.200 0.053 0.000 2.110 8 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 8 E C 2.022 178.644 176.600 0.037 0.000 0.988 8 E CA 1.499 57.922 56.400 0.039 0.000 0.804 8 E CB -0.486 29.230 29.700 0.026 0.000 0.745 8 E HN 0.479 nan 8.360 nan 0.000 0.458 9 T N 1.849 116.424 114.554 0.035 0.000 2.746 9 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 9 T C 2.160 176.881 174.700 0.035 0.000 1.039 9 T CA 0.790 62.907 62.100 0.028 0.000 1.142 9 T CB -0.204 68.677 68.868 0.021 0.000 0.866 9 T HN 0.079 nan 8.240 nan 0.000 0.444 10 L N 0.920 122.173 121.223 0.050 0.000 2.017 10 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 10 L C 2.638 179.540 176.870 0.052 0.000 1.073 10 L CA 1.255 56.129 54.840 0.057 0.000 0.745 10 L CB -0.563 41.548 42.059 0.086 0.000 0.894 10 L HN 0.237 nan 8.230 nan 0.000 0.432 11 N N 0.022 118.757 118.700 0.059 0.000 2.069 11 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 11 N C 1.478 177.010 175.510 0.035 0.000 1.031 11 N CA 1.716 54.797 53.050 0.052 0.000 0.852 11 N CB -0.028 38.491 38.487 0.053 0.000 1.018 11 N HN 0.215 nan 8.380 nan 0.000 0.423 12 D N -0.227 120.191 120.400 0.030 0.000 2.144 12 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 12 D C 1.384 177.695 176.300 0.019 0.000 0.984 12 D CA 0.763 54.776 54.000 0.022 0.000 0.834 12 D CB -0.493 40.319 40.800 0.018 0.000 0.955 12 D HN 0.375 nan 8.370 nan 0.000 0.465 13 N N 0.405 119.117 118.700 0.021 0.000 2.331 13 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 13 N C 1.866 177.385 175.510 0.016 0.000 1.019 13 N CA 0.157 53.217 53.050 0.017 0.000 0.881 13 N CB -0.008 38.489 38.487 0.016 0.000 0.972 13 N HN 0.118 nan 8.380 nan 0.000 0.435 14 L N 2.486 123.722 121.223 0.020 0.000 2.046 14 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 14 L C 2.188 179.067 176.870 0.015 0.000 1.077 14 L CA 1.767 56.618 54.840 0.018 0.000 0.747 14 L CB -0.420 41.653 42.059 0.023 0.000 0.896 14 L HN 0.158 nan 8.230 nan 0.000 0.432 15 K N -2.165 118.245 120.400 0.016 0.000 2.211 15 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 15 K C 1.733 178.340 176.600 0.011 0.000 1.050 15 K CA 1.426 57.721 56.287 0.014 0.000 0.945 15 K CB -0.771 31.738 32.500 0.014 0.000 0.732 15 K HN 0.197 nan 8.250 nan 0.000 0.451 16 V N 2.101 122.022 119.914 0.011 0.000 2.358 16 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 16 V C 2.319 178.417 176.094 0.007 0.000 1.047 16 V CA 1.543 63.848 62.300 0.009 0.000 1.035 16 V CB -0.420 31.408 31.823 0.008 0.000 0.658 16 V HN 0.303 nan 8.190 nan 0.000 0.452 17 I N -0.120 120.455 120.570 0.008 0.000 2.208 17 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 17 I C 2.561 178.682 176.117 0.006 0.000 1.097 17 I CA 1.742 63.045 61.300 0.006 0.000 1.363 17 I CB -0.326 37.678 38.000 0.006 0.000 1.051 17 I HN 0.328 nan 8.210 nan 0.000 0.413 18 E N 1.025 121.228 120.200 0.006 0.000 2.153 18 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 18 E C 1.921 178.524 176.600 0.005 0.000 0.988 18 E CA 1.203 57.606 56.400 0.006 0.000 0.811 18 E CB 0.140 29.844 29.700 0.007 0.000 0.746 18 E HN 0.397 nan 8.360 nan 0.000 0.466 19 K N -0.142 120.261 120.400 0.006 0.000 2.356 19 K HA 0.254 4.573 4.320 -0.000 0.000 0.195 19 K C 0.546 177.148 176.600 0.004 0.000 1.037 19 K CA 0.290 56.580 56.287 0.005 0.000 1.014 19 K CB 0.427 32.930 32.500 0.005 0.000 0.815 19 K HN 0.025 nan 8.250 nan 0.000 0.507 20 A N 2.251 125.074 122.820 0.004 0.000 2.616 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.234 20 A C 0.448 178.034 177.584 0.003 0.000 1.024 20 A CA 0.733 52.773 52.037 0.004 0.000 0.758 20 A CB 0.052 19.054 19.000 0.004 0.000 0.939 20 A HN 0.251 nan 8.150 nan 0.000 0.510 21 D N 0.043 120.444 120.400 0.003 0.000 2.454 21 D HA 0.067 4.707 4.640 -0.000 0.000 0.214 21 D C -0.014 176.287 176.300 0.002 0.000 1.088 21 D CA 0.721 54.722 54.000 0.002 0.000 0.855 21 D CB 0.222 41.023 40.800 0.002 0.000 1.025 21 D HN 0.842 nan 8.370 nan 0.000 0.502 22 N N -1.514 117.188 118.700 0.002 0.000 2.774 22 N HA 0.380 5.120 4.740 -0.000 0.000 0.264 22 N C 0.418 175.929 175.510 0.002 0.000 1.415 22 N CA -0.469 52.582 53.050 0.002 0.000 0.815 22 N CB 0.964 39.452 38.487 0.001 0.000 1.514 22 N HN -0.249 nan 8.380 nan 0.000 0.523 23 A N 0.083 122.904 122.820 0.001 0.000 1.902 23 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 23 A C 2.151 179.736 177.584 0.001 0.000 1.181 23 A CA 2.271 54.309 52.037 0.001 0.000 0.623 23 A CB -1.663 17.337 19.000 0.001 0.000 0.818 23 A HN 0.906 nan 8.150 nan 0.000 0.443 24 A N -0.242 122.578 122.820 0.001 0.000 1.903 24 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 24 A C 2.126 179.711 177.584 0.002 0.000 1.191 24 A CA 1.977 54.015 52.037 0.001 0.000 0.638 24 A CB -0.777 18.223 19.000 0.001 0.000 0.823 24 A HN 0.706 nan 8.150 nan 0.000 0.451 25 Q N -0.620 119.181 119.800 0.002 0.000 2.084 25 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 25 Q C 2.149 178.151 176.000 0.003 0.000 0.978 25 Q CA 1.687 57.491 55.803 0.003 0.000 0.844 25 Q CB -0.506 28.234 28.738 0.003 0.000 0.898 25 Q HN 0.499 nan 8.270 nan 0.000 0.426 26 V N 1.377 121.293 119.914 0.003 0.000 2.295 26 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 26 V C 2.302 178.397 176.094 0.003 0.000 1.049 26 V CA 2.012 64.314 62.300 0.003 0.000 1.024 26 V CB -0.527 31.298 31.823 0.002 0.000 0.648 26 V HN 0.303 nan 8.190 nan 0.000 0.447 27 K N -0.084 120.317 120.400 0.002 0.000 2.057 27 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 27 K C 1.854 178.456 176.600 0.002 0.000 1.049 27 K CA 1.925 58.213 56.287 0.002 0.000 0.931 27 K CB -0.210 32.290 32.500 0.001 0.000 0.714 27 K HN 0.461 nan 8.250 nan 0.000 0.440 28 D N 0.224 120.625 120.400 0.002 0.000 2.117 28 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 28 D C 1.789 178.091 176.300 0.003 0.000 0.982 28 D CA 1.366 55.367 54.000 0.002 0.000 0.828 28 D CB -0.277 40.524 40.800 0.002 0.000 0.967 28 D HN 0.346 nan 8.370 nan 0.000 0.464 29 A N 0.791 123.613 122.820 0.004 0.000 1.902 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 29 A C 2.409 179.998 177.584 0.007 0.000 1.181 29 A CA 0.931 52.971 52.037 0.006 0.000 0.623 29 A CB -0.810 18.194 19.000 0.007 0.000 0.818 29 A HN 0.191 nan 8.150 nan 0.000 0.443 30 L N -0.780 120.446 121.223 0.005 0.000 2.046 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 30 L C 2.824 179.696 176.870 0.005 0.000 1.077 30 L CA 1.783 56.626 54.840 0.005 0.000 0.747 30 L CB -0.978 41.083 42.059 0.004 0.000 0.896 30 L HN 0.356 nan 8.230 nan 0.000 0.432 31 T N -0.340 114.216 114.554 0.003 0.000 2.684 31 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 31 T C 1.900 176.600 174.700 0.001 0.000 1.036 31 T CA 1.540 63.641 62.100 0.001 0.000 1.148 31 T CB -0.133 68.736 68.868 0.000 0.000 0.863 31 T HN 0.250 nan 8.240 nan 0.000 0.436 32 K N 0.612 121.014 120.400 0.003 0.000 2.147 32 K HA 0.102 4.422 4.320 -0.000 0.000 0.205 32 K C 2.306 178.910 176.600 0.006 0.000 1.049 32 K CA 1.089 57.377 56.287 0.003 0.000 0.936 32 K CB -0.191 32.312 32.500 0.005 0.000 0.722 32 K HN 0.343 nan 8.250 nan 0.000 0.446 33 M N -0.158 119.448 119.600 0.010 0.000 2.175 33 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 33 M C 2.350 178.658 176.300 0.014 0.000 1.063 33 M CA 1.350 56.660 55.300 0.017 0.000 1.119 33 M CB -0.176 32.436 32.600 0.020 0.000 1.377 33 M HN 0.081 nan 8.290 nan 0.000 0.415 34 R N 0.681 121.185 120.500 0.007 0.000 2.083 34 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 34 R C 2.189 178.483 176.300 -0.011 0.000 1.137 34 R CA 1.919 58.020 56.100 0.002 0.000 0.951 34 R CB -0.295 30.005 30.300 -0.001 0.000 0.851 34 R HN 0.358 nan 8.270 nan 0.000 0.434 35 A N 0.456 123.268 122.820 -0.013 0.000 1.898 35 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 35 A C 2.342 179.904 177.584 -0.038 0.000 1.181 35 A CA 1.619 53.641 52.037 -0.025 0.000 0.620 35 A CB -0.786 18.203 19.000 -0.018 0.000 0.819 35 A HN 0.551 nan 8.150 nan 0.000 0.442 36 A N -0.102 122.703 122.820 -0.024 0.000 1.902 36 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 36 A C 2.507 180.055 177.584 -0.061 0.000 1.181 36 A CA 2.110 54.130 52.037 -0.028 0.000 0.623 36 A CB -1.016 17.986 19.000 0.004 0.000 0.818 36 A HN 1.032 nan 8.150 nan 0.000 0.443 37 A N -0.259 122.542 122.820 -0.032 0.000 1.877 37 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 37 A C 2.172 179.614 177.584 -0.237 0.000 1.186 37 A CA 1.515 53.528 52.037 -0.040 0.000 0.620 37 A CB -0.629 18.422 19.000 0.085 0.000 0.822 37 A HN 0.467 nan 8.150 nan 0.000 0.443 38 L N -0.863 120.273 121.223 -0.144 0.000 2.083 38 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 38 L C 2.332 179.074 176.870 -0.213 0.000 1.083 38 L CA 1.760 56.503 54.840 -0.161 0.000 0.752 38 L CB -0.485 41.526 42.059 -0.080 0.000 0.899 38 L HN 0.459 nan 8.230 nan 0.000 0.433 39 D N -0.180 120.111 120.400 -0.181 0.000 2.123 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 39 D C 2.184 178.346 176.300 -0.230 0.000 0.976 39 D CA 1.145 55.050 54.000 -0.158 0.000 0.831 39 D CB 0.163 40.905 40.800 -0.097 0.000 0.974 39 D HN 0.228 nan 8.370 nan 0.000 0.469 40 A N 0.177 122.793 122.820 -0.341 0.000 1.972 40 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 40 A C 2.099 179.266 177.584 -0.695 0.000 1.169 40 A CA 1.501 53.288 52.037 -0.417 0.000 0.635 40 A CB -0.779 17.980 19.000 -0.400 0.000 0.810 40 A HN 0.388 nan 8.150 nan 0.000 0.446 41 Q N -0.095 119.083 119.800 -1.036 0.000 2.364 41 Q HA -0.161 4.179 4.340 -0.000 0.000 0.209 41 Q C 1.307 177.172 176.000 -0.225 0.000 0.977 41 Q CA 1.594 56.907 55.803 -0.817 0.000 0.885 41 Q CB -0.074 28.354 28.738 -0.517 0.000 0.941 41 Q HN 0.709 nan 8.270 nan 0.000 0.464 42 K N -0.526 119.766 120.400 -0.179 0.000 2.393 42 K HA 0.208 4.528 4.320 -0.000 0.000 0.193 42 K C 0.409 176.986 176.600 -0.039 0.000 1.026 42 K CA 0.149 56.386 56.287 -0.084 0.000 1.064 42 K CB 0.557 33.005 32.500 -0.085 0.000 0.833 42 K HN 0.102 nan 8.250 nan 0.000 0.521 43 A N 1.259 124.078 122.820 -0.001 0.000 2.313 43 A HA 0.283 4.603 4.320 -0.000 0.000 0.261 43 A C -0.141 177.444 177.584 0.002 0.000 1.090 43 A CA -0.027 52.022 52.037 0.020 0.000 0.807 43 A CB 0.461 19.491 19.000 0.049 0.000 1.055 43 A HN 0.064 nan 8.150 nan 0.000 0.492 44 T N 3.509 118.006 114.554 -0.095 0.000 2.842 44 T HA 0.503 4.853 4.350 -0.000 0.000 0.308 44 T C -2.489 172.061 174.700 -0.249 0.000 1.041 44 T CA -0.697 61.269 62.100 -0.223 0.000 0.964 44 T CB 0.973 69.743 68.868 -0.164 0.000 0.972 44 T HN 0.625 nan 8.240 nan 0.000 0.460 45 P HA 0.194 nan 4.420 nan 0.000 0.269 45 P C -2.245 174.943 177.300 -0.187 0.000 1.215 45 P CA -1.257 61.665 63.100 -0.296 0.000 0.780 45 P CB 0.744 32.148 31.700 -0.492 0.000 0.898 46 P HA -0.161 nan 4.420 nan 0.000 0.216 46 P C 1.217 178.488 177.300 -0.049 0.000 1.157 46 P CA 2.070 65.138 63.100 -0.053 0.000 0.880 46 P CB -0.118 31.571 31.700 -0.020 0.000 0.791 47 K N -0.956 119.427 120.400 -0.028 0.000 2.574 47 K HA 0.019 4.339 4.320 -0.000 0.000 0.193 47 K C 1.144 177.732 176.600 -0.020 0.000 1.035 47 K CA 0.671 56.961 56.287 0.006 0.000 0.982 47 K CB -0.240 32.306 32.500 0.077 0.000 0.795 47 K HN 0.273 nan 8.250 nan 0.000 0.491 48 L N -0.026 121.134 121.223 -0.106 0.000 3.016 48 L HA 0.068 4.408 4.340 -0.000 0.000 0.267 48 L C 1.734 178.527 176.870 -0.129 0.000 1.182 48 L CA -0.075 54.681 54.840 -0.140 0.000 0.997 48 L CB 0.186 42.069 42.059 -0.293 0.000 1.354 48 L HN 0.163 nan 8.230 nan 0.000 0.569 49 E N 0.148 120.285 120.200 -0.104 0.000 2.219 49 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 49 E C 0.420 176.983 176.600 -0.063 0.000 0.998 49 E CA 1.722 58.071 56.400 -0.084 0.000 0.818 49 E CB -0.091 29.572 29.700 -0.062 0.000 0.741 49 E HN 0.371 nan 8.360 nan 0.000 0.477 50 D N 0.399 120.770 120.400 -0.049 0.000 2.339 50 D HA 0.082 4.722 4.640 -0.000 0.000 0.217 50 D C -0.008 176.273 176.300 -0.033 0.000 1.050 50 D CA 0.349 54.329 54.000 -0.033 0.000 0.856 50 D CB 0.269 41.057 40.800 -0.020 0.000 0.922 50 D HN 0.035 nan 8.370 nan 0.000 0.518 51 K N 0.446 120.817 120.400 -0.048 0.000 2.087 51 K HA 0.291 4.611 4.320 -0.000 0.000 0.255 51 K C 0.272 176.841 176.600 -0.051 0.000 0.988 51 K CA -0.451 55.810 56.287 -0.043 0.000 0.915 51 K CB 1.706 34.173 32.500 -0.055 0.000 1.043 51 K HN -0.127 nan 8.250 nan 0.000 0.457 52 S N 1.232 116.913 115.700 -0.033 0.000 2.580 52 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 52 S C -1.651 172.909 174.600 -0.066 0.000 1.329 52 S CA -1.220 56.960 58.200 -0.032 0.000 1.036 52 S CB 0.526 63.726 63.200 -0.000 0.000 0.919 52 S HN 0.218 nan 8.310 nan 0.000 0.515 53 P HA -0.090 nan 4.420 nan 0.000 0.218 53 P C 0.370 177.531 177.300 -0.231 0.000 1.148 53 P CA 1.100 64.107 63.100 -0.155 0.000 0.822 53 P CB -0.027 31.602 31.700 -0.119 0.000 0.784 54 D N -1.692 118.665 120.400 -0.073 0.000 2.342 54 D HA 0.003 4.643 4.640 -0.000 0.000 0.221 54 D C 0.074 176.506 176.300 0.220 0.000 1.101 54 D CA -0.151 53.911 54.000 0.103 0.000 0.837 54 D CB -0.788 40.185 40.800 0.288 0.000 0.938 54 D HN 0.077 nan 8.370 nan 0.000 0.508 55 S N -0.108 115.632 115.700 0.066 0.000 2.584 55 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 55 S C -1.562 173.166 174.600 0.215 0.000 1.346 55 S CA -0.831 57.438 58.200 0.115 0.000 1.018 55 S CB 1.409 64.632 63.200 0.037 0.000 0.899 55 S HN -0.172 nan 8.310 nan 0.000 0.542 56 P HA -0.088 nan 4.420 nan 0.000 0.216 56 P C 1.055 178.486 177.300 0.218 0.000 1.150 56 P CA 1.238 64.484 63.100 0.243 0.000 0.837 56 P CB 0.001 31.793 31.700 0.152 0.000 0.786 57 E N -1.204 119.083 120.200 0.145 0.000 2.058 57 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 57 E C 2.040 178.641 176.600 0.002 0.000 0.997 57 E CA 1.323 57.792 56.400 0.115 0.000 0.801 57 E CB -0.847 28.900 29.700 0.078 0.000 0.746 57 E HN 0.123 nan 8.360 nan 0.000 0.450 58 M N -1.047 118.518 119.600 -0.059 0.000 2.117 58 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 58 M C 1.940 178.209 176.300 -0.051 0.000 1.065 58 M CA 1.410 56.629 55.300 -0.134 0.000 1.114 58 M CB -1.168 31.268 32.600 -0.273 0.000 1.361 58 M HN 0.250 nan 8.290 nan 0.000 0.408 59 W N 0.897 122.249 121.300 0.087 0.000 2.363 59 W HA -0.235 4.425 4.660 -0.000 0.000 0.296 59 W C 2.160 178.761 176.519 0.136 0.000 1.212 59 W CA 1.248 58.654 57.345 0.103 0.000 1.260 59 W CB -0.574 28.927 29.460 0.068 0.000 1.131 59 W HN 0.332 nan 8.180 nan 0.000 0.530 60 D N -0.548 120.050 120.400 0.329 0.000 2.117 60 D HA -0.247 4.393 4.640 -0.000 0.000 0.198 60 D C 1.869 178.340 176.300 0.284 0.000 0.982 60 D CA 1.227 55.402 54.000 0.291 0.000 0.828 60 D CB -0.464 40.519 40.800 0.305 0.000 0.967 60 D HN 0.048 nan 8.370 nan 0.000 0.464 61 F N 1.295 121.231 119.950 -0.023 0.000 2.102 61 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 61 F C 2.302 178.152 175.800 0.083 0.000 1.105 61 F CA 1.481 59.403 58.000 -0.129 0.000 1.239 61 F CB -0.186 38.614 39.000 -0.334 0.000 0.991 61 F HN -0.144 nan 8.300 nan 0.000 0.474 62 R N -0.993 119.610 120.500 0.171 0.000 2.120 62 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 62 R C 2.478 178.877 176.300 0.165 0.000 1.123 62 R CA 1.289 57.492 56.100 0.171 0.000 0.975 62 R CB -0.927 29.464 30.300 0.152 0.000 0.866 62 R HN 0.496 nan 8.270 nan 0.000 0.446 63 H N 0.208 119.342 119.070 0.107 0.000 2.353 63 H HA -0.092 4.463 4.556 -0.000 0.000 0.300 63 H C 1.903 177.215 175.328 -0.026 0.000 1.090 63 H CA 1.799 57.895 56.048 0.079 0.000 1.327 63 H CB -0.099 29.724 29.762 0.102 0.000 1.383 63 H HN 0.274 nan 8.280 nan 0.000 0.508 64 G N 0.085 108.803 108.800 -0.137 0.000 2.505 64 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 64 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 64 G C 1.572 176.190 174.900 -0.471 0.000 1.145 64 G CA 0.975 45.862 45.100 -0.356 0.000 0.761 64 G HN 0.420 nan 8.290 nan 0.000 0.571 65 F N 1.121 120.921 119.950 -0.250 0.000 2.325 65 F HA 0.033 4.560 4.527 0.000 0.000 0.299 65 F C 2.481 178.181 175.800 -0.167 0.000 1.090 65 F CA 0.929 58.804 58.000 -0.208 0.000 1.392 65 F CB 0.074 38.944 39.000 -0.216 0.000 1.053 65 F HN 0.059 nan 8.300 nan 0.000 0.521 66 D N 0.598 120.976 120.400 -0.036 0.000 2.097 66 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 66 D C 2.460 178.684 176.300 -0.126 0.000 0.989 66 D CA 1.221 55.180 54.000 -0.068 0.000 0.827 66 D CB -0.204 40.535 40.800 -0.100 0.000 0.966 66 D HN 0.147 nan 8.370 nan 0.000 0.456 67 I N 0.908 121.329 120.570 -0.250 0.000 2.127 67 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 67 I C 2.611 178.661 176.117 -0.112 0.000 1.075 67 I CA 0.648 61.830 61.300 -0.197 0.000 1.334 67 I CB -1.049 36.803 38.000 -0.247 0.000 1.040 67 I HN 0.042 nan 8.210 nan 0.000 0.405 68 L N 0.747 121.904 121.223 -0.111 0.000 2.013 68 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 68 L C 2.542 179.403 176.870 -0.014 0.000 1.073 68 L CA 1.731 56.536 54.840 -0.057 0.000 0.753 68 L CB -0.628 41.411 42.059 -0.033 0.000 0.890 68 L HN -0.025 nan 8.230 nan 0.000 0.432 69 V N -0.045 119.873 119.914 0.006 0.000 2.343 69 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 69 V C 2.597 178.687 176.094 -0.006 0.000 1.051 69 V CA 1.821 64.126 62.300 0.010 0.000 1.036 69 V CB -1.648 30.185 31.823 0.017 0.000 0.654 69 V HN 0.654 nan 8.190 nan 0.000 0.451 70 G N -0.983 107.806 108.800 -0.019 0.000 2.459 70 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 70 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 70 G C 1.481 176.371 174.900 -0.017 0.000 1.183 70 G CA 0.908 45.997 45.100 -0.019 0.000 0.776 70 G HN 0.551 nan 8.290 nan 0.000 0.552 71 Q N -0.186 119.600 119.800 -0.024 0.000 2.096 71 Q HA -0.035 4.305 4.340 -0.000 0.000 0.204 71 Q C 2.619 178.612 176.000 -0.012 0.000 0.982 71 Q CA 1.140 56.931 55.803 -0.020 0.000 0.850 71 Q CB -0.226 28.495 28.738 -0.028 0.000 0.901 71 Q HN 0.544 nan 8.270 nan 0.000 0.422 72 I N 0.829 121.394 120.570 -0.008 0.000 2.315 72 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 72 I C 1.462 177.577 176.117 -0.002 0.000 1.117 72 I CA 0.874 62.172 61.300 -0.002 0.000 1.404 72 I CB -0.228 37.775 38.000 0.004 0.000 1.071 72 I HN 0.139 nan 8.210 nan 0.000 0.419 73 D N 0.615 121.014 120.400 -0.003 0.000 2.144 73 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 73 D C 1.844 178.142 176.300 -0.003 0.000 0.978 73 D CA 1.079 55.078 54.000 -0.002 0.000 0.833 73 D CB -0.301 40.498 40.800 -0.002 0.000 0.961 73 D HN 0.263 nan 8.370 nan 0.000 0.470 74 D N 0.191 120.588 120.400 -0.004 0.000 2.144 74 D HA -0.079 4.560 4.640 -0.000 0.000 0.199 74 D C 1.927 178.225 176.300 -0.003 0.000 0.984 74 D CA 0.980 54.978 54.000 -0.004 0.000 0.834 74 D CB 0.190 40.986 40.800 -0.006 0.000 0.955 74 D HN 0.088 nan 8.370 nan 0.000 0.465 75 A N 0.934 123.752 122.820 -0.003 0.000 1.902 75 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 75 A C 2.190 179.774 177.584 -0.001 0.000 1.181 75 A CA 0.720 52.756 52.037 -0.002 0.000 0.623 75 A CB -0.518 18.481 19.000 -0.002 0.000 0.818 75 A HN 0.218 nan 8.150 nan 0.000 0.443 76 L N 0.187 121.410 121.223 -0.001 0.000 2.046 76 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 76 L C 2.434 179.304 176.870 -0.000 0.000 1.077 76 L CA 2.445 57.285 54.840 -0.000 0.000 0.747 76 L CB -1.202 40.857 42.059 -0.000 0.000 0.896 76 L HN 0.648 nan 8.230 nan 0.000 0.432 77 K N 0.081 120.480 120.400 -0.001 0.000 2.009 77 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 77 K C 2.234 178.833 176.600 -0.001 0.000 1.049 77 K CA 1.402 57.688 56.287 -0.001 0.000 0.929 77 K CB -0.180 32.320 32.500 -0.001 0.000 0.714 77 K HN 0.217 nan 8.250 nan 0.000 0.440 78 L N 0.745 121.968 121.223 -0.001 0.000 2.012 78 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 78 L C 2.785 179.655 176.870 -0.000 0.000 1.073 78 L CA 1.380 56.220 54.840 -0.001 0.000 0.748 78 L CB -0.682 41.377 42.059 -0.001 0.000 0.891 78 L HN 0.384 nan 8.230 nan 0.000 0.431 79 A N 0.357 123.177 122.820 -0.000 0.000 1.908 79 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 79 A C 1.925 179.509 177.584 0.000 0.000 1.181 79 A CA 2.324 54.361 52.037 0.000 0.000 0.627 79 A CB -0.814 18.186 19.000 0.001 0.000 0.818 79 A HN 0.495 nan 8.150 nan 0.000 0.445 80 N N -0.359 118.341 118.700 0.000 0.000 2.571 80 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 80 N C 1.135 176.645 175.510 0.000 0.000 1.154 80 N CA 0.670 53.721 53.050 0.000 0.000 0.907 80 N CB 0.027 38.514 38.487 0.000 0.000 0.977 80 N HN 0.634 nan 8.380 nan 0.000 0.449 81 E N -0.939 119.261 120.200 0.000 0.000 2.474 81 E HA 0.140 4.489 4.350 -0.000 0.000 0.195 81 E C 0.941 177.541 176.600 0.000 0.000 1.039 81 E CA 0.085 56.485 56.400 0.000 0.000 0.881 81 E CB 0.393 30.093 29.700 -0.000 0.000 0.970 81 E HN 0.359 nan 8.360 nan 0.000 0.486 82 G N 2.272 111.073 108.800 0.000 0.000 2.176 82 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 82 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 82 G C 0.265 175.165 174.900 0.000 0.000 0.979 82 G CA 0.020 45.120 45.100 0.000 0.000 0.641 82 G HN 0.167 nan 8.290 nan 0.000 0.530 83 K N 1.373 121.773 120.400 0.000 0.000 2.187 83 K HA 0.474 4.794 4.320 -0.000 0.000 0.242 83 K C 1.671 178.272 176.600 0.000 0.000 1.179 83 K CA -0.183 56.104 56.287 0.000 0.000 1.097 83 K CB 1.070 33.570 32.500 -0.000 0.000 1.634 83 K HN 0.141 nan 8.250 nan 0.000 0.335 84 V N 1.433 121.347 119.914 0.000 0.000 2.287 84 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 84 V C 2.025 178.119 176.094 0.001 0.000 1.053 84 V CA 1.663 63.963 62.300 0.001 0.000 1.027 84 V CB -0.264 31.559 31.823 0.001 0.000 0.646 84 V HN 0.488 nan 8.190 nan 0.000 0.447 85 K N 0.318 120.718 120.400 0.001 0.000 2.057 85 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 85 K C 2.112 178.712 176.600 0.000 0.000 1.049 85 K CA 1.362 57.649 56.287 0.001 0.000 0.931 85 K CB -0.423 32.077 32.500 0.000 0.000 0.714 85 K HN 0.590 nan 8.250 nan 0.000 0.440 86 E N -0.233 119.967 120.200 -0.000 0.000 2.077 86 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 86 E C 1.963 178.562 176.600 -0.001 0.000 0.989 86 E CA 1.128 57.528 56.400 -0.001 0.000 0.800 86 E CB -0.169 29.531 29.700 -0.001 0.000 0.746 86 E HN 0.328 nan 8.360 nan 0.000 0.452 87 A N 1.507 124.327 122.820 -0.000 0.000 1.902 87 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 87 A C 2.086 179.670 177.584 -0.000 0.000 1.181 87 A CA 1.432 53.468 52.037 -0.000 0.000 0.623 87 A CB -0.459 18.541 19.000 0.000 0.000 0.818 87 A HN 0.190 nan 8.150 nan 0.000 0.443 88 Q N -0.617 119.183 119.800 0.000 0.000 2.084 88 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 88 Q C 2.419 178.419 176.000 0.000 0.000 0.978 88 Q CA 1.352 57.156 55.803 0.001 0.000 0.844 88 Q CB -0.401 28.338 28.738 0.001 0.000 0.898 88 Q HN 0.685 nan 8.270 nan 0.000 0.426 89 A N 1.268 124.087 122.820 -0.001 0.000 1.902 89 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 89 A C 2.332 179.914 177.584 -0.003 0.000 1.181 89 A CA 1.536 53.572 52.037 -0.001 0.000 0.623 89 A CB -0.753 18.246 19.000 -0.001 0.000 0.818 89 A HN 0.391 nan 8.150 nan 0.000 0.443 90 A N -0.155 122.663 122.820 -0.003 0.000 1.933 90 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 90 A C 2.454 180.035 177.584 -0.006 0.000 1.175 90 A CA 1.977 54.011 52.037 -0.005 0.000 0.628 90 A CB -0.899 18.099 19.000 -0.004 0.000 0.814 90 A HN 1.044 nan 8.150 nan 0.000 0.444 91 A N 0.077 122.895 122.820 -0.003 0.000 1.933 91 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 91 A C 2.063 179.645 177.584 -0.003 0.000 1.175 91 A CA 1.774 53.810 52.037 -0.002 0.000 0.628 91 A CB -0.407 18.594 19.000 0.001 0.000 0.814 91 A HN 0.642 nan 8.150 nan 0.000 0.444 92 E N 0.262 120.460 120.200 -0.003 0.000 2.152 92 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 92 E C 1.777 178.372 176.600 -0.007 0.000 0.983 92 E CA 1.472 57.870 56.400 -0.003 0.000 0.818 92 E CB -0.334 29.366 29.700 -0.001 0.000 0.758 92 E HN 0.713 nan 8.360 nan 0.000 0.467 93 Q N 0.389 120.183 119.800 -0.009 0.000 2.167 93 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 93 Q C 2.446 178.433 176.000 -0.021 0.000 0.970 93 Q CA 1.106 56.900 55.803 -0.014 0.000 0.855 93 Q CB -0.098 28.632 28.738 -0.012 0.000 0.911 93 Q HN 0.270 nan 8.270 nan 0.000 0.438 94 L N 0.711 121.921 121.223 -0.022 0.000 2.081 94 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 94 L C 2.089 178.933 176.870 -0.044 0.000 1.080 94 L CA 1.461 56.282 54.840 -0.032 0.000 0.754 94 L CB -0.410 41.635 42.059 -0.023 0.000 0.893 94 L HN 0.155 nan 8.230 nan 0.000 0.433 95 K N -0.781 119.600 120.400 -0.032 0.000 2.127 95 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 95 K C 2.018 178.583 176.600 -0.057 0.000 1.050 95 K CA 2.092 58.358 56.287 -0.035 0.000 0.929 95 K CB -0.629 31.863 32.500 -0.014 0.000 0.715 95 K HN 0.349 nan 8.250 nan 0.000 0.457 96 T N 0.707 115.232 114.554 -0.049 0.000 2.699 96 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 96 T C 1.886 176.534 174.700 -0.086 0.000 1.036 96 T CA 2.000 64.068 62.100 -0.054 0.000 1.147 96 T CB -0.379 68.465 68.868 -0.039 0.000 0.862 96 T HN 0.357 nan 8.240 nan 0.000 0.446 97 T N 1.172 115.666 114.554 -0.101 0.000 2.777 97 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 97 T C 2.340 176.905 174.700 -0.225 0.000 1.040 97 T CA 1.287 63.300 62.100 -0.144 0.000 1.141 97 T CB -0.679 68.106 68.868 -0.139 0.000 0.868 97 T HN 0.500 nan 8.240 nan 0.000 0.444 98 C N 1.995 121.155 119.300 -0.234 0.000 2.436 98 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 98 C C 2.620 177.266 174.990 -0.574 0.000 1.241 98 C CA 0.611 59.385 59.018 -0.407 0.000 1.721 98 C CB -1.587 26.014 27.740 -0.233 0.000 2.043 98 C HN 0.658 nan 8.230 nan 0.000 0.472 99 N N 1.702 120.243 118.700 -0.264 0.000 2.104 99 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 99 N C 1.904 177.345 175.510 -0.115 0.000 1.024 99 N CA 1.342 54.313 53.050 -0.132 0.000 0.853 99 N CB -0.290 38.170 38.487 -0.045 0.000 1.008 99 N HN 0.550 nan 8.380 nan 0.000 0.424 100 A N 0.632 123.378 122.820 -0.125 0.000 1.883 100 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 100 A C 2.530 180.061 177.584 -0.089 0.000 1.186 100 A CA 1.380 53.364 52.037 -0.088 0.000 0.624 100 A CB -1.272 17.683 19.000 -0.074 0.000 0.822 100 A HN 0.569 nan 8.150 nan 0.000 0.444 101 C N -0.779 118.438 119.300 -0.138 0.000 2.453 101 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 101 C C 2.566 177.608 174.990 0.087 0.000 1.262 101 C CA 1.331 60.329 59.018 -0.034 0.000 1.718 101 C CB -1.655 25.996 27.740 -0.149 0.000 2.031 101 C HN 0.750 nan 8.230 nan 0.000 0.480 102 H N -0.390 118.699 119.070 0.030 0.000 2.387 102 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 102 H C 2.249 177.579 175.328 0.003 0.000 1.099 102 H CA 1.775 57.851 56.048 0.045 0.000 1.315 102 H CB -0.142 29.638 29.762 0.030 0.000 1.380 102 H HN 0.521 nan 8.280 nan 0.000 0.513 103 Q N 1.762 121.611 119.800 0.081 0.000 2.061 103 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 103 Q C 1.903 177.853 176.000 -0.084 0.000 0.984 103 Q CA 1.798 57.600 55.803 -0.002 0.000 0.846 103 Q CB 0.005 28.725 28.738 -0.031 0.000 0.902 103 Q HN 0.309 nan 8.270 nan 0.000 0.421 104 K N -1.622 118.653 120.400 -0.208 0.000 2.098 104 K HA -0.040 4.279 4.320 -0.000 0.000 0.203 104 K C 1.165 177.405 176.600 -0.600 0.000 1.051 104 K CA 1.223 57.200 56.287 -0.516 0.000 0.957 104 K CB 0.150 32.098 32.500 -0.921 0.000 0.738 104 K HN 0.344 nan 8.250 nan 0.000 0.447 105 Y N -0.605 119.769 120.300 0.123 0.000 2.500 105 Y HA 0.219 4.769 4.550 -0.000 0.000 0.246 105 Y C 0.952 176.919 175.900 0.110 0.000 1.146 105 Y CA -0.736 57.436 58.100 0.121 0.000 1.230 105 Y CB 0.591 39.169 38.460 0.197 0.000 1.214 105 Y HN -0.128 nan 8.280 nan 0.000 0.526 106 R N 0.000 120.629 120.500 0.214 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.181 56.100 0.136 0.000 0.921 106 R CB 0.000 30.343 30.300 0.071 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535