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 2uxb_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.301 30.300 0.001 0.000 0.687 9 N N 0.296 118.997 118.700 0.003 0.000 2.890 9 N HA -0.120 4.620 4.740 0.000 0.000 0.257 9 N C -1.951 173.562 175.510 0.005 0.000 1.111 9 N CA 0.130 53.181 53.050 0.003 0.000 0.669 9 N CB -0.269 38.219 38.487 0.002 0.000 0.950 9 N HN 0.333 nan 8.380 nan 0.000 0.568 10 L N 1.552 122.779 121.223 0.007 0.000 2.356 10 L HA 0.412 4.752 4.340 0.000 0.000 0.264 10 L C 0.934 177.811 176.870 0.012 0.000 1.029 10 L CA -0.013 54.833 54.840 0.010 0.000 0.897 10 L CB 0.577 42.644 42.059 0.013 0.000 1.256 10 L HN 0.355 nan 8.230 nan 0.000 0.444 11 S N 2.598 118.304 115.700 0.010 0.000 2.493 11 S HA -0.100 4.370 4.470 0.000 0.000 0.243 11 S C 1.745 176.355 174.600 0.016 0.000 0.991 11 S CA 1.086 59.293 58.200 0.011 0.000 0.957 11 S CB 0.021 63.226 63.200 0.008 0.000 0.756 11 S HN 0.752 nan 8.310 nan 0.000 0.521 12 A N 1.049 123.880 122.820 0.018 0.000 2.255 12 A HA 0.161 4.481 4.320 0.000 0.000 0.206 12 A C 1.583 179.189 177.584 0.036 0.000 1.193 12 A CA 0.267 52.318 52.037 0.023 0.000 0.794 12 A CB -0.601 18.410 19.000 0.018 0.000 0.794 12 A HN 0.507 nan 8.150 nan 0.000 0.481 13 L N -1.936 119.312 121.223 0.041 0.000 2.552 13 L HA 0.160 4.500 4.340 0.000 0.000 0.227 13 L C 1.778 178.695 176.870 0.079 0.000 1.146 13 L CA 1.664 56.546 54.840 0.069 0.000 0.858 13 L CB -0.984 41.102 42.059 0.045 0.000 0.969 13 L HN 0.344 nan 8.230 nan 0.000 0.451 14 K N 0.636 121.065 120.400 0.049 0.000 2.103 14 K HA -0.235 4.085 4.320 0.000 0.000 0.207 14 K C 2.298 178.935 176.600 0.061 0.000 1.048 14 K CA 1.200 57.512 56.287 0.042 0.000 0.930 14 K CB -0.039 32.477 32.500 0.026 0.000 0.716 14 K HN 0.147 nan 8.250 nan 0.000 0.444 15 R N 0.480 121.015 120.500 0.059 0.000 2.091 15 R HA -0.166 4.174 4.340 0.000 0.000 0.238 15 R C 2.422 178.771 176.300 0.082 0.000 1.136 15 R CA 1.894 58.024 56.100 0.050 0.000 0.959 15 R CB -0.872 29.446 30.300 0.030 0.000 0.856 15 R HN 0.466 nan 8.270 nan 0.000 0.437 16 H N 0.580 119.652 119.070 0.003 0.000 2.253 16 H HA -0.074 4.482 4.556 0.000 0.000 0.296 16 H C 1.841 177.170 175.328 0.002 0.000 1.074 16 H CA 2.278 58.327 56.048 0.003 0.000 1.263 16 H CB -0.155 29.608 29.762 0.002 0.000 1.363 16 H HN 0.087 nan 8.280 nan 0.000 0.489 17 R N 0.062 120.713 120.500 0.252 0.000 2.196 17 R HA -0.280 4.060 4.340 0.000 0.000 0.244 17 R C 2.691 179.067 176.300 0.127 0.000 1.121 17 R CA 2.697 58.875 56.100 0.129 0.000 0.930 17 R CB -0.340 29.988 30.300 0.048 0.000 0.890 17 R HN 0.609 nan 8.270 nan 0.000 0.435 18 Q N -0.221 119.631 119.800 0.086 0.000 2.077 18 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 18 Q C 2.205 178.234 176.000 0.049 0.000 0.989 18 Q CA 1.879 57.714 55.803 0.054 0.000 0.853 18 Q CB -0.414 28.345 28.738 0.036 0.000 0.907 18 Q HN 0.425 nan 8.270 nan 0.000 0.418 19 S N 1.053 116.778 115.700 0.042 0.000 2.399 19 S HA -0.240 4.230 4.470 0.000 0.000 0.235 19 S C 1.923 176.533 174.600 0.018 0.000 1.063 19 S CA 1.489 59.687 58.200 -0.003 0.000 1.070 19 S CB -0.504 62.637 63.200 -0.098 0.000 0.904 19 S HN 0.362 nan 8.310 nan 0.000 0.456 20 L N 1.908 123.173 121.223 0.070 0.000 1.988 20 L HA -0.121 4.219 4.340 0.000 0.000 0.207 20 L C 2.868 179.762 176.870 0.041 0.000 1.071 20 L CA 1.949 56.830 54.840 0.069 0.000 0.744 20 L CB -0.792 41.334 42.059 0.111 0.000 0.893 20 L HN 0.505 nan 8.230 nan 0.000 0.433 21 K N 0.358 120.781 120.400 0.039 0.000 2.113 21 K HA -0.216 4.104 4.320 0.000 0.000 0.208 21 K C 2.150 178.760 176.600 0.017 0.000 1.047 21 K CA 1.320 57.621 56.287 0.024 0.000 0.928 21 K CB -0.389 32.123 32.500 0.021 0.000 0.716 21 K HN 0.283 nan 8.250 nan 0.000 0.446 22 R N 0.949 121.460 120.500 0.017 0.000 2.070 22 R HA -0.086 4.254 4.340 0.000 0.000 0.233 22 R C 2.662 178.966 176.300 0.006 0.000 1.137 22 R CA 1.640 57.745 56.100 0.010 0.000 0.945 22 R CB -0.387 29.918 30.300 0.008 0.000 0.845 22 R HN 0.282 nan 8.270 nan 0.000 0.430 23 R N 1.017 121.522 120.500 0.007 0.000 2.132 23 R HA -0.235 4.105 4.340 0.000 0.000 0.233 23 R C 2.306 178.609 176.300 0.006 0.000 1.125 23 R CA 2.132 58.235 56.100 0.004 0.000 0.914 23 R CB -0.733 29.572 30.300 0.007 0.000 0.845 23 R HN 0.163 nan 8.270 nan 0.000 0.431 24 L N 1.350 122.579 121.223 0.010 0.000 2.054 24 L HA -0.281 4.059 4.340 0.000 0.000 0.220 24 L C 2.496 179.368 176.870 0.004 0.000 1.081 24 L CA 2.356 57.202 54.840 0.008 0.000 0.780 24 L CB -0.685 41.381 42.059 0.012 0.000 0.893 24 L HN 0.263 nan 8.230 nan 0.000 0.438 25 R N -0.643 119.859 120.500 0.003 0.000 2.070 25 R HA -0.152 4.188 4.340 0.000 0.000 0.233 25 R C 2.178 178.475 176.300 -0.005 0.000 1.137 25 R CA 1.769 57.868 56.100 -0.001 0.000 0.945 25 R CB -0.267 30.032 30.300 -0.001 0.000 0.845 25 R HN 0.519 nan 8.270 nan 0.000 0.430 26 N N 0.823 119.520 118.700 -0.006 0.000 2.025 26 N HA -0.230 4.510 4.740 0.000 0.000 0.194 26 N C 1.474 176.979 175.510 -0.008 0.000 1.044 26 N CA 1.413 54.457 53.050 -0.009 0.000 0.851 26 N CB -0.425 38.058 38.487 -0.007 0.000 1.036 26 N HN 0.234 nan 8.380 nan 0.000 0.422 27 K N 0.834 121.231 120.400 -0.004 0.000 2.127 27 K HA -0.236 4.084 4.320 0.000 0.000 0.212 27 K C 1.855 178.453 176.600 -0.004 0.000 1.050 27 K CA 1.715 58.001 56.287 -0.002 0.000 0.929 27 K CB -0.142 32.359 32.500 0.001 0.000 0.715 27 K HN 0.185 nan 8.250 nan 0.000 0.457 28 A N 1.494 124.312 122.820 -0.004 0.000 1.845 28 A HA -0.193 4.127 4.320 0.000 0.000 0.215 28 A C 1.891 179.470 177.584 -0.008 0.000 1.195 28 A CA 1.962 53.996 52.037 -0.005 0.000 0.616 28 A CB -0.429 18.568 19.000 -0.005 0.000 0.832 28 A HN 0.385 nan 8.150 nan 0.000 0.443 29 K N 0.062 120.455 120.400 -0.011 0.000 2.097 29 K HA -0.141 4.179 4.320 0.000 0.000 0.206 29 K C 2.029 178.621 176.600 -0.013 0.000 1.049 29 K CA 1.422 57.700 56.287 -0.014 0.000 0.933 29 K CB -0.216 32.271 32.500 -0.022 0.000 0.717 29 K HN 0.418 nan 8.250 nan 0.000 0.442 30 K N 1.231 121.624 120.400 -0.012 0.000 1.969 30 K HA -0.143 4.177 4.320 0.000 0.000 0.216 30 K C 2.527 179.123 176.600 -0.007 0.000 1.048 30 K CA 2.069 58.351 56.287 -0.010 0.000 0.948 30 K CB -0.342 32.153 32.500 -0.007 0.000 0.726 30 K HN 0.189 nan 8.250 nan 0.000 0.442 31 S N 1.281 116.977 115.700 -0.005 0.000 2.400 31 S HA -0.276 4.194 4.470 0.000 0.000 0.234 31 S C 2.168 176.765 174.600 -0.005 0.000 1.049 31 S CA 1.317 59.514 58.200 -0.004 0.000 1.039 31 S CB -0.695 62.503 63.200 -0.003 0.000 0.856 31 S HN 0.390 nan 8.310 nan 0.000 0.465 32 A N 2.839 125.655 122.820 -0.006 0.000 1.829 32 A HA -0.031 4.289 4.320 0.000 0.000 0.216 32 A C 2.248 179.828 177.584 -0.006 0.000 1.207 32 A CA 1.738 53.771 52.037 -0.006 0.000 0.622 32 A CB -1.188 17.808 19.000 -0.008 0.000 0.846 32 A HN 0.546 nan 8.150 nan 0.000 0.447 33 I N -0.339 120.226 120.570 -0.008 0.000 2.181 33 I HA -0.401 3.769 4.170 0.000 0.000 0.247 33 I C 2.494 178.608 176.117 -0.005 0.000 1.081 33 I CA 2.148 63.444 61.300 -0.007 0.000 1.340 33 I CB -0.607 37.388 38.000 -0.009 0.000 1.036 33 I HN 0.400 nan 8.210 nan 0.000 0.417 34 K N 0.679 121.076 120.400 -0.005 0.000 1.965 34 K HA -0.195 4.125 4.320 0.000 0.000 0.220 34 K C 2.141 178.739 176.600 -0.003 0.000 1.046 34 K CA 2.538 58.822 56.287 -0.003 0.000 0.974 34 K CB -0.851 31.648 32.500 -0.003 0.000 0.738 34 K HN 0.455 nan 8.250 nan 0.000 0.444 35 T N 1.052 115.604 114.554 -0.003 0.000 2.718 35 T HA -0.250 4.100 4.350 0.000 0.000 0.266 35 T C 1.938 176.636 174.700 -0.003 0.000 1.033 35 T CA 1.550 63.648 62.100 -0.002 0.000 1.151 35 T CB -0.587 68.280 68.868 -0.002 0.000 0.853 35 T HN 0.137 nan 8.240 nan 0.000 0.466 36 L N 0.410 121.631 121.223 -0.003 0.000 2.023 36 L HA -0.084 4.256 4.340 0.000 0.000 0.205 36 L C 3.133 180.001 176.870 -0.003 0.000 1.073 36 L CA 1.561 56.399 54.840 -0.003 0.000 0.745 36 L CB -0.549 41.508 42.059 -0.004 0.000 0.900 36 L HN 0.332 nan 8.230 nan 0.000 0.435 37 S N 0.047 115.745 115.700 -0.003 0.000 2.365 37 S HA -0.255 4.215 4.470 0.000 0.000 0.221 37 S C 1.785 176.384 174.600 -0.002 0.000 1.037 37 S CA 1.600 59.798 58.200 -0.003 0.000 1.060 37 S CB -0.294 62.905 63.200 -0.003 0.000 0.974 37 S HN 0.334 nan 8.310 nan 0.000 0.427 38 K N 1.280 121.679 120.400 -0.002 0.000 2.032 38 K HA -0.252 4.068 4.320 0.000 0.000 0.218 38 K C 2.255 178.854 176.600 -0.001 0.000 1.054 38 K CA 1.691 57.977 56.287 -0.001 0.000 0.941 38 K CB -0.333 32.166 32.500 -0.001 0.000 0.720 38 K HN 0.298 nan 8.250 nan 0.000 0.449 39 K N 0.878 121.277 120.400 -0.002 0.000 2.032 39 K HA -0.267 4.053 4.320 0.000 0.000 0.218 39 K C 2.225 178.824 176.600 -0.001 0.000 1.054 39 K CA 1.823 58.109 56.287 -0.001 0.000 0.941 39 K CB -0.289 32.211 32.500 -0.002 0.000 0.720 39 K HN 0.212 nan 8.250 nan 0.000 0.449 40 A N 0.571 123.390 122.820 -0.002 0.000 1.892 40 A HA -0.168 4.152 4.320 0.000 0.000 0.218 40 A C 2.312 179.895 177.584 -0.001 0.000 1.188 40 A CA 2.122 54.159 52.037 -0.001 0.000 0.631 40 A CB -0.823 18.176 19.000 -0.002 0.000 0.822 40 A HN 0.233 nan 8.150 nan 0.000 0.447 41 V N -0.233 119.681 119.914 -0.001 0.000 2.270 41 V HA -0.267 3.853 4.120 0.000 0.000 0.245 41 V C 2.623 178.716 176.094 -0.001 0.000 1.043 41 V CA 1.977 64.276 62.300 -0.001 0.000 1.014 41 V CB -0.864 30.958 31.823 -0.001 0.000 0.645 41 V HN 0.558 nan 8.190 nan 0.000 0.447 42 Q N -0.429 119.370 119.800 -0.001 0.000 2.290 42 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 42 Q C 2.111 178.111 176.000 -0.001 0.000 0.991 42 Q CA 1.714 57.517 55.803 -0.001 0.000 0.893 42 Q CB -0.339 28.398 28.738 -0.001 0.000 0.913 42 Q HN 0.610 nan 8.270 nan 0.000 0.428 43 L N -1.115 120.108 121.223 -0.001 0.000 2.062 43 L HA -0.039 4.301 4.340 0.000 0.000 0.202 43 L C 2.492 179.362 176.870 -0.001 0.000 1.079 43 L CA 0.847 55.687 54.840 -0.001 0.000 0.755 43 L CB -0.983 41.076 42.059 -0.001 0.000 0.913 43 L HN 0.060 nan 8.230 nan 0.000 0.445 44 A N -0.262 122.558 122.820 -0.001 0.000 1.940 44 A HA -0.319 4.001 4.320 0.000 0.000 0.221 44 A C 2.280 179.863 177.584 -0.000 0.000 1.190 44 A CA 2.039 54.075 52.037 -0.000 0.000 0.647 44 A CB -0.681 18.319 19.000 -0.000 0.000 0.821 44 A HN 0.461 nan 8.150 nan 0.000 0.457 45 Q N 0.123 119.923 119.800 -0.000 0.000 1.975 45 Q HA -0.196 4.144 4.340 0.000 0.000 0.205 45 Q C 1.690 177.690 176.000 -0.000 0.000 0.990 45 Q CA 2.231 58.034 55.803 -0.000 0.000 0.845 45 Q CB -0.570 28.168 28.738 -0.000 0.000 0.913 45 Q HN 0.800 nan 8.270 nan 0.000 0.420 46 E N -0.579 119.621 120.200 -0.000 0.000 2.510 46 E HA -0.002 4.348 4.350 0.000 0.000 0.202 46 E C 0.523 177.123 176.600 -0.000 0.000 1.072 46 E CA 0.371 56.771 56.400 -0.000 0.000 0.883 46 E CB -0.396 29.304 29.700 -0.000 0.000 0.818 46 E HN 0.611 nan 8.360 nan 0.000 0.548 47 G N 2.382 111.181 108.800 -0.000 0.000 2.295 47 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 47 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 47 G C -0.023 174.877 174.900 -0.000 0.000 1.055 47 G CA -0.046 45.054 45.100 -0.000 0.000 0.922 47 G HN -0.017 nan 8.290 nan 0.000 0.503 48 K N 0.671 121.070 120.400 -0.000 0.000 2.228 48 K HA 0.572 4.892 4.320 0.000 0.000 0.284 48 K C 1.695 178.295 176.600 -0.000 0.000 1.088 48 K CA 0.508 56.795 56.287 -0.000 0.000 0.941 48 K CB 0.329 32.829 32.500 -0.001 0.000 1.158 48 K HN 0.666 nan 8.250 nan 0.000 0.438 49 A N 4.423 127.243 122.820 -0.000 0.000 2.868 49 A HA -0.315 4.005 4.320 0.000 0.000 0.250 49 A C 1.621 179.204 177.584 -0.000 0.000 0.868 49 A CA 2.103 54.140 52.037 -0.000 0.000 1.145 49 A CB -0.558 18.441 19.000 -0.000 0.000 0.598 49 A HN 0.794 nan 8.150 nan 0.000 0.458 50 E N -0.821 119.378 120.200 -0.001 0.000 2.072 50 E HA -0.160 4.190 4.350 0.000 0.000 0.191 50 E C 1.929 178.528 176.600 -0.001 0.000 0.985 50 E CA 0.868 57.268 56.400 -0.001 0.000 0.801 50 E CB -0.279 29.420 29.700 -0.001 0.000 0.750 50 E HN 0.595 nan 8.360 nan 0.000 0.452 51 E N 1.208 121.408 120.200 -0.001 0.000 2.110 51 E HA -0.339 4.011 4.350 0.000 0.000 0.225 51 E C 2.197 178.797 176.600 -0.001 0.000 1.063 51 E CA 1.662 58.061 56.400 -0.001 0.000 0.906 51 E CB -0.838 28.861 29.700 -0.001 0.000 0.795 51 E HN 0.327 nan 8.360 nan 0.000 0.479 52 A N 1.464 124.283 122.820 -0.001 0.000 1.940 52 A HA -0.230 4.090 4.320 0.000 0.000 0.221 52 A C 2.475 180.059 177.584 -0.001 0.000 1.190 52 A CA 2.174 54.211 52.037 -0.001 0.000 0.647 52 A CB -0.849 18.151 19.000 -0.001 0.000 0.821 52 A HN 0.273 nan 8.150 nan 0.000 0.457 53 L N -1.468 119.755 121.223 -0.001 0.000 2.044 53 L HA -0.143 4.197 4.340 0.000 0.000 0.205 53 L C 2.417 179.286 176.870 -0.001 0.000 1.075 53 L CA 1.601 56.440 54.840 -0.001 0.000 0.747 53 L CB -0.978 41.081 42.059 -0.001 0.000 0.903 53 L HN 0.327 nan 8.230 nan 0.000 0.435 54 K N 0.772 121.171 120.400 -0.001 0.000 2.032 54 K HA -0.252 4.069 4.320 0.000 0.000 0.218 54 K C 2.009 178.608 176.600 -0.002 0.000 1.054 54 K CA 1.915 58.201 56.287 -0.001 0.000 0.941 54 K CB -0.534 31.965 32.500 -0.001 0.000 0.720 54 K HN 0.094 nan 8.250 nan 0.000 0.449 55 I N 1.256 121.825 120.570 -0.002 0.000 2.099 55 I HA -0.319 3.851 4.170 0.000 0.000 0.239 55 I C 2.582 178.698 176.117 -0.002 0.000 1.066 55 I CA 1.496 62.795 61.300 -0.002 0.000 1.324 55 I CB -0.514 37.485 38.000 -0.002 0.000 1.037 55 I HN 0.275 nan 8.210 nan 0.000 0.401 56 M N -0.074 119.524 119.600 -0.002 0.000 2.103 56 M HA -0.369 4.111 4.480 0.000 0.000 0.255 56 M C 2.510 178.808 176.300 -0.002 0.000 1.074 56 M CA 1.960 57.259 55.300 -0.002 0.000 1.090 56 M CB -0.190 32.409 32.600 -0.002 0.000 1.325 56 M HN 0.036 nan 8.290 nan 0.000 0.403 57 R N 0.497 120.996 120.500 -0.002 0.000 2.119 57 R HA -0.171 4.169 4.340 0.000 0.000 0.246 57 R C 1.974 178.272 176.300 -0.003 0.000 1.146 57 R CA 2.171 58.270 56.100 -0.002 0.000 0.962 57 R CB -0.246 30.053 30.300 -0.002 0.000 0.863 57 R HN 0.496 nan 8.270 nan 0.000 0.442 58 K N -0.947 119.451 120.400 -0.004 0.000 1.980 58 K HA 0.012 4.332 4.320 0.000 0.000 0.208 58 K C 2.126 178.723 176.600 -0.005 0.000 1.043 58 K CA 1.076 57.360 56.287 -0.005 0.000 0.938 58 K CB -0.401 32.097 32.500 -0.004 0.000 0.724 58 K HN 0.189 nan 8.250 nan 0.000 0.438 59 A N 2.147 124.964 122.820 -0.005 0.000 1.906 59 A HA -0.382 3.938 4.320 0.000 0.000 0.222 59 A C 2.162 179.743 177.584 -0.006 0.000 1.282 59 A CA 2.503 54.537 52.037 -0.005 0.000 0.675 59 A CB -1.049 17.949 19.000 -0.004 0.000 0.838 59 A HN 0.547 nan 8.150 nan 0.000 0.469 60 E N -0.631 119.566 120.200 -0.005 0.000 2.026 60 E HA -0.220 4.130 4.350 0.000 0.000 0.206 60 E C 2.262 178.858 176.600 -0.007 0.000 1.028 60 E CA 1.862 58.259 56.400 -0.005 0.000 0.845 60 E CB -0.234 29.464 29.700 -0.003 0.000 0.772 60 E HN 0.594 nan 8.360 nan 0.000 0.462 61 S N 0.864 116.560 115.700 -0.007 0.000 2.368 61 S HA -0.235 4.235 4.470 0.000 0.000 0.226 61 S C 2.010 176.602 174.600 -0.012 0.000 1.044 61 S CA 1.458 59.653 58.200 -0.008 0.000 1.062 61 S CB -0.529 62.666 63.200 -0.007 0.000 0.931 61 S HN 0.291 nan 8.310 nan 0.000 0.440 62 L N 1.105 122.321 121.223 -0.012 0.000 1.970 62 L HA -0.178 4.162 4.340 0.000 0.000 0.212 62 L C 2.226 179.083 176.870 -0.020 0.000 1.071 62 L CA 1.500 56.331 54.840 -0.015 0.000 0.751 62 L CB -0.494 41.557 42.059 -0.013 0.000 0.889 62 L HN 0.325 nan 8.230 nan 0.000 0.432 63 I N -0.337 120.223 120.570 -0.017 0.000 2.074 63 I HA -0.455 3.715 4.170 0.000 0.000 0.238 63 I C 2.232 178.334 176.117 -0.026 0.000 1.037 63 I CA 1.946 63.235 61.300 -0.019 0.000 1.301 63 I CB -0.701 37.292 38.000 -0.012 0.000 1.016 63 I HN 0.403 nan 8.210 nan 0.000 0.400 64 D N 0.585 120.973 120.400 -0.020 0.000 2.133 64 D HA -0.206 4.434 4.640 0.000 0.000 0.195 64 D C 2.132 178.409 176.300 -0.039 0.000 0.997 64 D CA 1.482 55.469 54.000 -0.023 0.000 0.840 64 D CB -0.097 40.696 40.800 -0.012 0.000 0.947 64 D HN 0.180 nan 8.370 nan 0.000 0.452 65 K N 0.958 121.336 120.400 -0.036 0.000 2.044 65 K HA -0.123 4.197 4.320 0.000 0.000 0.210 65 K C 1.983 178.540 176.600 -0.071 0.000 1.049 65 K CA 1.344 57.605 56.287 -0.044 0.000 0.927 65 K CB -0.668 31.813 32.500 -0.032 0.000 0.713 65 K HN 0.063 nan 8.250 nan 0.000 0.443 66 A N 0.707 123.486 122.820 -0.068 0.000 1.869 66 A HA -0.234 4.086 4.320 0.000 0.000 0.218 66 A C 2.339 179.825 177.584 -0.164 0.000 1.203 66 A CA 2.597 54.580 52.037 -0.089 0.000 0.638 66 A CB -1.317 17.646 19.000 -0.061 0.000 0.831 66 A HN 0.375 nan 8.150 nan 0.000 0.450 67 A N -0.870 121.861 122.820 -0.149 0.000 2.139 67 A HA -0.203 4.117 4.320 0.000 0.000 0.221 67 A C 2.068 179.413 177.584 -0.398 0.000 1.159 67 A CA 2.036 53.942 52.037 -0.218 0.000 0.662 67 A CB -0.493 18.469 19.000 -0.064 0.000 0.796 67 A HN 0.601 nan 8.150 nan 0.000 0.463 68 K N -0.531 119.722 120.400 -0.244 0.000 2.026 68 K HA -0.050 4.270 4.320 0.000 0.000 0.208 68 K C 1.324 177.748 176.600 -0.292 0.000 1.048 68 K CA 1.096 57.279 56.287 -0.173 0.000 0.929 68 K CB -0.296 32.156 32.500 -0.080 0.000 0.713 68 K HN 0.480 nan 8.250 nan 0.000 0.439 69 G N -0.444 108.162 108.800 -0.323 0.000 2.583 69 G HA2 0.068 4.028 3.960 0.000 0.000 0.280 69 G HA3 0.068 4.028 3.960 0.000 0.000 0.280 69 G C -0.143 174.485 174.900 -0.454 0.000 1.376 69 G CA -0.197 44.759 45.100 -0.239 0.000 1.043 69 G HN 0.263 nan 8.290 nan 0.000 0.538 70 S N -1.117 114.532 115.700 -0.084 0.000 2.667 70 S HA 0.161 4.631 4.470 0.000 0.000 0.251 70 S C 1.038 175.640 174.600 0.004 0.000 1.075 70 S CA 0.181 58.433 58.200 0.087 0.000 1.130 70 S CB 0.113 63.409 63.200 0.160 0.000 0.795 70 S HN 0.416 nan 8.310 nan 0.000 0.462 71 T N 1.109 115.613 114.554 -0.084 0.000 3.031 71 T HA 0.326 4.676 4.350 0.000 0.000 0.254 71 T C 1.220 175.900 174.700 -0.032 0.000 1.060 71 T CA 0.315 62.387 62.100 -0.047 0.000 1.135 71 T CB -0.048 68.785 68.868 -0.059 0.000 0.896 71 T HN 0.405 nan 8.240 nan 0.000 0.472 72 L N -2.146 119.042 121.223 -0.059 0.000 2.603 72 L HA 0.302 4.642 4.340 0.000 0.000 0.189 72 L C 0.543 177.457 176.870 0.073 0.000 1.082 72 L CA -0.241 54.596 54.840 -0.006 0.000 0.921 72 L CB -0.087 41.958 42.059 -0.023 0.000 1.694 72 L HN 0.197 nan 8.230 nan 0.000 0.491 73 H N 1.603 120.672 119.070 -0.002 0.000 1.471 73 H HA -0.198 4.358 4.556 0.000 0.000 0.100 73 H C 0.189 175.516 175.328 -0.002 0.000 2.152 73 H CA 1.207 57.254 56.048 -0.002 0.000 1.890 73 H CB -0.239 29.521 29.762 -0.002 0.000 2.243 73 H HN 0.105 nan 8.280 nan 0.000 0.956 74 K N -1.630 118.875 120.400 0.176 0.000 2.004 74 K HA -0.253 4.067 4.320 0.000 0.000 0.330 74 K C 1.210 177.843 176.600 0.056 0.000 1.691 74 K CA 1.636 57.968 56.287 0.074 0.000 0.727 74 K CB -1.293 31.238 32.500 0.052 0.000 0.956 74 K HN 0.712 nan 8.250 nan 0.000 0.826 75 N N 0.864 119.585 118.700 0.034 0.000 2.457 75 N HA 0.084 4.824 4.740 0.000 0.000 0.180 75 N C 1.572 177.096 175.510 0.023 0.000 1.050 75 N CA 1.217 54.281 53.050 0.023 0.000 0.906 75 N CB -0.272 38.224 38.487 0.015 0.000 0.968 75 N HN 0.573 nan 8.380 nan 0.000 0.445 76 A N 1.368 124.205 122.820 0.028 0.000 1.909 76 A HA -0.281 4.039 4.320 0.000 0.000 0.221 76 A C 2.332 179.925 177.584 0.016 0.000 1.223 76 A CA 2.461 54.511 52.037 0.023 0.000 0.658 76 A CB -1.346 17.673 19.000 0.031 0.000 0.831 76 A HN 0.360 nan 8.150 nan 0.000 0.462 77 A N -0.615 122.216 122.820 0.018 0.000 1.837 77 A HA 0.070 4.390 4.320 0.000 0.000 0.216 77 A C 2.642 180.231 177.584 0.008 0.000 1.210 77 A CA 3.117 55.160 52.037 0.009 0.000 0.632 77 A CB -1.565 17.442 19.000 0.011 0.000 0.843 77 A HN 1.611 nan 8.150 nan 0.000 0.448 78 A N -0.509 122.318 122.820 0.012 0.000 1.900 78 A HA -0.370 3.950 4.320 0.000 0.000 0.225 78 A C 2.207 179.795 177.584 0.007 0.000 1.414 78 A CA 2.695 54.738 52.037 0.009 0.000 0.702 78 A CB -0.867 18.139 19.000 0.011 0.000 0.845 78 A HN 0.609 nan 8.150 nan 0.000 0.478 79 R N -1.499 119.006 120.500 0.007 0.000 2.148 79 R HA -0.193 4.147 4.340 0.000 0.000 0.230 79 R C 2.566 178.868 176.300 0.004 0.000 1.120 79 R CA 1.897 58.000 56.100 0.005 0.000 0.902 79 R CB -0.413 29.890 30.300 0.006 0.000 0.839 79 R HN 0.513 nan 8.270 nan 0.000 0.431 80 R N 1.001 121.503 120.500 0.003 0.000 2.206 80 R HA -0.270 4.070 4.340 0.000 0.000 0.240 80 R C 2.157 178.458 176.300 0.001 0.000 1.117 80 R CA 2.111 58.212 56.100 0.001 0.000 0.915 80 R CB -0.872 29.428 30.300 -0.000 0.000 0.888 80 R HN 0.345 nan 8.270 nan 0.000 0.432 81 K N 0.324 120.724 120.400 0.001 0.000 1.987 81 K HA -0.177 4.143 4.320 0.000 0.000 0.216 81 K C 2.319 178.919 176.600 0.001 0.000 1.051 81 K CA 1.953 58.240 56.287 0.000 0.000 0.942 81 K CB -0.468 32.033 32.500 0.001 0.000 0.722 81 K HN 0.204 nan 8.250 nan 0.000 0.444 82 S N 0.766 116.467 115.700 0.002 0.000 2.404 82 S HA -0.279 4.191 4.470 0.000 0.000 0.230 82 S C 1.954 176.555 174.600 0.001 0.000 1.046 82 S CA 1.853 60.055 58.200 0.002 0.000 1.135 82 S CB -0.277 62.925 63.200 0.003 0.000 1.056 82 S HN 0.241 nan 8.310 nan 0.000 0.426 83 R N 0.251 120.751 120.500 0.001 0.000 2.168 83 R HA -0.156 4.184 4.340 0.000 0.000 0.242 83 R C 2.417 178.717 176.300 0.000 0.000 1.123 83 R CA 1.993 58.093 56.100 0.001 0.000 0.928 83 R CB -0.989 29.311 30.300 0.001 0.000 0.873 83 R HN 0.439 nan 8.270 nan 0.000 0.434 84 L N 0.908 122.131 121.223 0.000 0.000 1.971 84 L HA -0.224 4.116 4.340 0.000 0.000 0.215 84 L C 2.143 179.012 176.870 -0.000 0.000 1.072 84 L CA 1.905 56.745 54.840 -0.000 0.000 0.758 84 L CB -0.738 41.321 42.059 -0.001 0.000 0.889 84 L HN 0.397 nan 8.230 nan 0.000 0.433 85 M N -1.074 118.526 119.600 -0.000 0.000 2.629 85 M HA -0.210 4.270 4.480 0.000 0.000 0.257 85 M C 2.043 178.343 176.300 0.000 0.000 1.071 85 M CA 1.086 56.386 55.300 0.000 0.000 1.077 85 M CB -0.019 32.581 32.600 0.000 0.000 1.423 85 M HN 0.304 nan 8.290 nan 0.000 0.508 86 R N -0.262 120.238 120.500 0.000 0.000 2.039 86 R HA 0.018 4.358 4.340 0.000 0.000 0.218 86 R C 1.995 178.295 176.300 0.000 0.000 1.220 86 R CA 0.811 56.911 56.100 0.000 0.000 0.993 86 R CB -0.312 29.988 30.300 0.001 0.000 0.881 86 R HN 0.221 nan 8.270 nan 0.000 0.450 87 K N 0.791 121.192 120.400 0.000 0.000 2.144 87 K HA -0.183 4.137 4.320 0.000 0.000 0.209 87 K C 2.065 178.665 176.600 -0.000 0.000 1.047 87 K CA 1.768 58.055 56.287 0.000 0.000 0.927 87 K CB -0.457 32.043 32.500 -0.000 0.000 0.716 87 K HN -0.005 nan 8.250 nan 0.000 0.454 88 V N 1.184 121.098 119.914 -0.000 0.000 2.252 88 V HA -0.301 3.819 4.120 0.000 0.000 0.249 88 V C 2.481 178.575 176.094 -0.000 0.000 1.056 88 V CA 2.003 64.303 62.300 -0.000 0.000 1.022 88 V CB -0.511 31.312 31.823 -0.000 0.000 0.641 88 V HN 0.331 nan 8.190 nan 0.000 0.445 89 R N -0.499 120.001 120.500 -0.000 0.000 2.061 89 R HA -0.158 4.182 4.340 0.000 0.000 0.230 89 R C 2.509 178.809 176.300 0.000 0.000 1.140 89 R CA 1.678 57.778 56.100 0.000 0.000 0.940 89 R CB -0.316 29.984 30.300 0.000 0.000 0.839 89 R HN 0.569 nan 8.270 nan 0.000 0.429 90 Q N -0.140 119.660 119.800 0.000 0.000 2.268 90 Q HA -0.214 4.126 4.340 0.000 0.000 0.210 90 Q C 1.805 177.805 176.000 0.000 0.000 0.988 90 Q CA 1.452 57.255 55.803 0.000 0.000 0.883 90 Q CB -0.013 28.725 28.738 0.000 0.000 0.911 90 Q HN 0.291 nan 8.270 nan 0.000 0.430 91 L N -1.202 120.021 121.223 0.000 0.000 2.463 91 L HA -0.014 4.326 4.340 0.000 0.000 0.219 91 L C 1.300 178.169 176.870 -0.000 0.000 1.088 91 L CA 0.252 55.092 54.840 -0.000 0.000 0.849 91 L CB 0.161 42.220 42.059 -0.000 0.000 1.012 91 L HN 0.122 nan 8.230 nan 0.000 0.468 92 L N 0.270 121.493 121.223 -0.000 0.000 2.737 92 L HA 0.011 4.351 4.340 0.000 0.000 0.246 92 L C 0.478 177.348 176.870 -0.000 0.000 1.153 92 L CA 0.751 55.591 54.840 -0.000 0.000 0.920 92 L CB -0.710 41.349 42.059 -0.000 0.000 1.090 92 L HN 0.084 nan 8.230 nan 0.000 0.430 93 E N 0.265 120.465 120.200 -0.000 0.000 2.206 93 E HA 0.492 4.842 4.350 0.000 0.000 0.244 93 E C 0.536 177.136 176.600 -0.000 0.000 1.055 93 E CA 0.184 56.584 56.400 0.000 0.000 0.970 93 E CB 0.650 30.350 29.700 0.000 0.000 1.256 93 E HN 0.173 nan 8.360 nan 0.000 0.456 94 A N 0.483 123.303 122.820 -0.000 0.000 2.449 94 A HA 0.621 4.941 4.320 0.000 0.000 0.238 94 A C 0.519 178.103 177.584 -0.000 0.000 1.009 94 A CA 0.354 52.391 52.037 -0.000 0.000 1.136 94 A CB -0.196 18.804 19.000 -0.000 0.000 1.152 94 A HN 0.593 nan 8.150 nan 0.000 0.469 95 A N -1.709 121.111 122.820 -0.000 0.000 5.710 95 A HA 0.460 4.780 4.320 0.000 0.000 0.208 95 A C 1.364 178.948 177.584 -0.000 0.000 2.514 95 A CA 1.078 53.115 52.037 -0.000 0.000 0.695 95 A CB -1.671 17.329 19.000 -0.000 0.000 0.738 95 A HN 2.341 nan 8.150 nan 0.000 0.316 96 G N -1.023 107.777 108.800 -0.000 0.000 3.163 96 G HA2 0.338 4.298 3.960 0.000 0.000 0.227 96 G HA3 0.338 4.298 3.960 0.000 0.000 0.227 96 G C 1.141 176.041 174.900 -0.000 0.000 1.300 96 G CA 2.739 47.839 45.100 -0.000 0.000 0.867 96 G HN 3.450 nan 8.290 nan 0.000 0.533 97 A N -0.969 121.851 122.820 -0.000 0.000 2.477 97 A HA 0.296 4.616 4.320 0.000 0.000 0.685 97 A C -1.538 176.046 177.584 -0.000 0.000 0.171 97 A CA 0.957 52.993 52.037 -0.000 0.000 0.050 97 A CB -1.276 17.724 19.000 -0.000 0.000 3.966 97 A HN 1.524 nan 8.150 nan 0.000 0.547 98 P HA 0.273 nan 4.420 nan 0.000 0.235 98 P C 1.327 178.627 177.300 -0.000 0.000 1.765 98 P CA -0.002 63.098 63.100 -0.000 0.000 1.034 98 P CB -0.354 31.346 31.700 -0.000 0.000 1.984 99 L N 1.304 122.527 121.223 -0.000 0.000 1.991 99 L HA -0.222 4.118 4.340 0.000 0.000 0.221 99 L C 2.316 179.186 176.870 -0.000 0.000 1.079 99 L CA 1.930 56.770 54.840 -0.000 0.000 0.778 99 L CB -0.619 41.440 42.059 -0.000 0.000 0.893 99 L HN 0.220 nan 8.230 nan 0.000 0.437 100 I N -0.620 119.950 120.570 -0.000 0.000 3.035 100 I HA 0.020 4.190 4.170 0.000 0.000 0.271 100 I C 1.462 177.579 176.117 -0.000 0.000 1.190 100 I CA 0.693 61.993 61.300 -0.000 0.000 1.472 100 I CB -0.110 37.890 38.000 -0.000 0.000 1.116 100 I HN 0.429 nan 8.210 nan 0.000 0.443 101 G N 1.368 110.168 108.800 -0.000 0.000 2.449 101 G HA2 -0.327 3.633 3.960 0.000 0.000 0.304 101 G HA3 -0.327 3.633 3.960 0.000 0.000 0.304 101 G C 0.896 175.795 174.900 -0.000 0.000 0.962 101 G CA 0.499 45.599 45.100 -0.000 0.000 0.943 101 G HN 0.591 nan 8.290 nan 0.000 0.514 102 G N 0.586 109.385 108.800 -0.000 0.000 2.910 102 G HA2 0.146 4.106 3.960 0.000 0.000 0.206 102 G HA3 0.146 4.106 3.960 0.000 0.000 0.206 102 G C 1.940 176.840 174.900 -0.000 0.000 1.406 102 G CA 1.767 46.867 45.100 -0.000 0.000 0.816 102 G HN 1.347 nan 8.290 nan 0.000 0.669 103 G N 1.215 110.015 108.800 -0.000 0.000 2.838 103 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 103 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 103 G C 0.906 175.806 174.900 0.000 0.000 1.327 103 G CA 0.792 45.892 45.100 -0.000 0.000 0.802 103 G HN 0.586 nan 8.290 nan 0.000 0.658 104 L N 2.133 123.356 121.223 0.000 0.000 2.737 104 L HA 0.060 4.400 4.340 0.000 0.000 0.279 104 L C 1.159 178.029 176.870 0.000 0.000 1.200 104 L CA -0.165 54.675 54.840 0.000 0.000 0.952 104 L CB -0.500 41.559 42.059 0.000 0.000 1.240 104 L HN 0.429 nan 8.230 nan 0.000 0.486 105 S N 2.733 118.433 115.700 0.000 0.000 2.614 105 S HA 0.774 5.244 4.470 0.000 0.000 0.265 105 S C 0.015 174.616 174.600 0.000 0.000 1.303 105 S CA -0.329 57.871 58.200 0.001 0.000 1.000 105 S CB 2.093 65.294 63.200 0.001 0.000 0.935 105 S HN 0.753 nan 8.310 nan 0.000 0.551 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486