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 2j02_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N 3.445 124.015 120.570 0.001 0.000 2.352 4 I HA 0.189 4.359 4.170 0.000 0.000 0.290 4 I C 0.031 176.149 176.117 0.001 0.000 1.036 4 I CA -0.294 61.006 61.300 0.000 0.000 1.336 4 I CB 0.863 38.862 38.000 -0.000 0.000 1.407 4 I HN 0.123 nan 8.210 nan 0.000 0.497 5 R N 6.464 126.964 120.500 0.001 0.000 2.540 5 R HA 0.729 5.069 4.340 0.000 0.000 0.287 5 R C -1.177 175.123 176.300 0.001 0.000 0.980 5 R CA -0.562 55.539 56.100 0.001 0.000 0.966 5 R CB 1.278 31.579 30.300 0.002 0.000 1.106 5 R HN 0.615 nan 8.270 nan 0.000 0.480 6 I N -0.150 120.420 120.570 0.001 0.000 2.569 6 I HA 0.501 4.671 4.170 0.000 0.000 0.290 6 I C -1.109 175.009 176.117 0.001 0.000 1.088 6 I CA -0.859 60.441 61.300 0.000 0.000 1.047 6 I CB 2.046 40.046 38.000 -0.001 0.000 1.237 6 I HN 0.284 nan 8.210 nan 0.000 0.421 7 K N 5.235 125.635 120.400 -0.000 0.000 2.123 7 K HA 0.802 5.122 4.320 0.000 0.000 0.248 7 K C -1.251 175.348 176.600 -0.001 0.000 0.969 7 K CA -0.758 55.530 56.287 0.001 0.000 0.882 7 K CB 2.152 34.652 32.500 -0.001 0.000 1.080 7 K HN 0.615 nan 8.250 nan 0.000 0.441 8 L N 2.072 123.297 121.223 0.003 0.000 2.573 8 L HA 0.364 4.705 4.340 0.000 0.000 0.260 8 L C 0.337 177.212 176.870 0.008 0.000 0.997 8 L CA -0.149 54.692 54.840 0.002 0.000 0.890 8 L CB 1.506 43.569 42.059 0.008 0.000 1.179 8 L HN 0.462 nan 8.230 nan 0.000 0.439 9 R N 0.676 121.167 120.500 -0.015 0.000 2.271 9 R HA 0.912 5.252 4.340 0.000 0.000 0.175 9 R C 0.456 176.723 176.300 -0.055 0.000 1.055 9 R CA -0.332 55.755 56.100 -0.022 0.000 1.336 9 R CB 0.239 30.504 30.300 -0.057 0.000 1.733 9 R HN 0.651 nan 8.270 nan 0.000 0.565 10 G N -0.905 107.788 108.800 -0.177 0.000 2.384 10 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 10 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 10 G C -0.304 174.454 174.900 -0.236 0.000 1.237 10 G CA -0.355 44.574 45.100 -0.286 0.000 1.060 10 G HN 0.477 nan 8.290 nan 0.000 0.514 11 F N -0.583 119.434 119.950 0.112 0.000 2.102 11 F HA 0.301 4.828 4.527 0.000 0.000 0.245 11 F C 0.670 176.572 175.800 0.171 0.000 1.049 11 F CA -0.170 57.932 58.000 0.170 0.000 1.227 11 F CB 0.406 39.472 39.000 0.110 0.000 1.527 11 F HN 0.258 nan 8.300 nan 0.000 0.624 12 D N 1.847 122.413 120.400 0.278 0.000 2.368 12 D HA -0.009 4.631 4.640 0.000 0.000 0.268 12 D C 1.012 177.267 176.300 -0.074 0.000 1.298 12 D CA 0.332 54.383 54.000 0.085 0.000 0.938 12 D CB 0.123 40.936 40.800 0.022 0.000 1.101 12 D HN 0.363 nan 8.370 nan 0.000 0.509 13 H N 2.188 121.043 119.070 -0.360 0.000 2.567 13 H HA -0.043 4.513 4.556 0.000 0.000 0.276 13 H C 1.301 176.513 175.328 -0.194 0.000 1.016 13 H CA 0.584 56.365 56.048 -0.444 0.000 1.186 13 H CB 0.263 29.518 29.762 -0.845 0.000 1.351 13 H HN 0.339 nan 8.280 nan 0.000 0.605 14 K N 1.248 121.339 120.400 -0.515 0.000 2.116 14 K HA -0.085 4.235 4.320 0.000 0.000 0.203 14 K C 2.207 178.705 176.600 -0.171 0.000 1.052 14 K CA 1.366 57.433 56.287 -0.367 0.000 0.952 14 K CB 0.274 32.584 32.500 -0.317 0.000 0.729 14 K HN 0.435 nan 8.250 nan 0.000 0.446 15 T N -0.114 114.367 114.554 -0.121 0.000 2.739 15 T HA -0.093 4.257 4.350 0.000 0.000 0.249 15 T C 1.884 176.555 174.700 -0.047 0.000 1.050 15 T CA 0.473 62.534 62.100 -0.064 0.000 1.165 15 T CB -0.694 68.151 68.868 -0.039 0.000 0.872 15 T HN 0.088 nan 8.240 nan 0.000 0.411 16 L N 2.160 123.361 121.223 -0.036 0.000 2.085 16 L HA -0.279 4.061 4.340 0.000 0.000 0.218 16 L C 2.146 179.009 176.870 -0.013 0.000 1.080 16 L CA 2.958 57.788 54.840 -0.016 0.000 0.776 16 L CB -1.535 40.527 42.059 0.004 0.000 0.891 16 L HN 0.451 nan 8.230 nan 0.000 0.437 17 D N -0.903 119.484 120.400 -0.023 0.000 2.104 17 D HA -0.162 4.478 4.640 0.000 0.000 0.194 17 D C 2.154 178.446 176.300 -0.014 0.000 0.994 17 D CA 1.820 55.813 54.000 -0.010 0.000 0.830 17 D CB 0.111 40.901 40.800 -0.016 0.000 0.959 17 D HN 0.487 nan 8.370 nan 0.000 0.452 18 A N 0.125 122.929 122.820 -0.026 0.000 1.835 18 A HA -0.170 4.150 4.320 0.000 0.000 0.215 18 A C 2.361 179.937 177.584 -0.015 0.000 1.199 18 A CA 2.868 54.893 52.037 -0.021 0.000 0.615 18 A CB -1.341 17.642 19.000 -0.028 0.000 0.838 18 A HN 0.386 nan 8.150 nan 0.000 0.444 19 S N 0.385 116.076 115.700 -0.016 0.000 2.407 19 S HA -0.135 4.335 4.470 0.000 0.000 0.235 19 S C 1.986 176.581 174.600 -0.008 0.000 1.036 19 S CA 1.856 60.048 58.200 -0.013 0.000 1.013 19 S CB -0.759 62.432 63.200 -0.014 0.000 0.820 19 S HN 0.996 nan 8.310 nan 0.000 0.476 20 A N 1.445 124.261 122.820 -0.006 0.000 1.855 20 A HA -0.012 4.308 4.320 0.000 0.000 0.213 20 A C 2.341 179.925 177.584 -0.001 0.000 1.195 20 A CA 1.327 53.363 52.037 -0.001 0.000 0.610 20 A CB -1.092 17.911 19.000 0.005 0.000 0.837 20 A HN 0.612 nan 8.150 nan 0.000 0.444 21 Q N -0.464 119.335 119.800 -0.001 0.000 2.197 21 Q HA -0.267 4.073 4.340 0.000 0.000 0.207 21 Q C 2.125 178.123 176.000 -0.003 0.000 0.984 21 Q CA 1.942 57.745 55.803 -0.001 0.000 0.869 21 Q CB -0.086 28.650 28.738 -0.002 0.000 0.906 21 Q HN 0.468 nan 8.270 nan 0.000 0.426 22 K N 1.126 121.523 120.400 -0.005 0.000 2.057 22 K HA -0.130 4.190 4.320 0.000 0.000 0.207 22 K C 1.095 177.693 176.600 -0.003 0.000 1.049 22 K CA 1.114 57.398 56.287 -0.005 0.000 0.931 22 K CB -0.322 32.174 32.500 -0.007 0.000 0.714 22 K HN 0.372 nan 8.250 nan 0.000 0.440 23 I N 1.857 122.426 120.570 -0.003 0.000 3.426 23 I HA -0.090 4.080 4.170 0.000 0.000 0.295 23 I C 0.671 176.787 176.117 -0.001 0.000 1.215 23 I CA -0.112 61.186 61.300 -0.002 0.000 1.383 23 I CB -0.022 37.977 38.000 -0.002 0.000 1.110 23 I HN -0.137 nan 8.210 nan 0.000 0.540 24 V N -0.688 119.226 119.914 -0.001 0.000 3.602 24 V HA -0.054 4.066 4.120 0.000 0.000 0.186 24 V C 1.778 177.871 176.094 -0.000 0.000 1.444 24 V CA -0.039 62.261 62.300 0.000 0.000 1.221 24 V CB 0.003 31.826 31.823 0.001 0.000 1.180 24 V HN 0.278 nan 8.190 nan 0.000 0.554 25 E N 1.594 121.794 120.200 -0.001 0.000 2.265 25 E HA -0.067 4.283 4.350 0.000 0.000 0.196 25 E C 1.785 178.384 176.600 -0.001 0.000 0.996 25 E CA 1.400 57.800 56.400 -0.001 0.000 0.832 25 E CB -0.042 29.657 29.700 -0.002 0.000 0.756 25 E HN 0.617 nan 8.360 nan 0.000 0.491 26 A N 0.316 123.135 122.820 -0.002 0.000 2.343 26 A HA 0.423 4.743 4.320 0.000 0.000 0.223 26 A C 1.934 179.517 177.584 -0.002 0.000 1.214 26 A CA 0.495 52.531 52.037 -0.002 0.000 0.900 26 A CB 0.374 19.373 19.000 -0.003 0.000 0.942 26 A HN 0.205 nan 8.150 nan 0.000 0.507 27 A N -0.148 122.671 122.820 -0.001 0.000 2.147 27 A HA 0.167 4.487 4.320 0.000 0.000 0.211 27 A C 2.045 179.629 177.584 -0.000 0.000 1.160 27 A CA 0.473 52.510 52.037 -0.001 0.000 0.781 27 A CB -0.131 18.869 19.000 -0.000 0.000 0.842 27 A HN 0.422 nan 8.150 nan 0.000 0.475 28 R N -0.607 119.893 120.500 -0.000 0.000 2.112 28 R HA 0.062 4.402 4.340 0.000 0.000 0.216 28 R C 2.314 178.614 176.300 -0.000 0.000 1.080 28 R CA 0.996 57.096 56.100 -0.000 0.000 0.996 28 R CB -0.205 30.095 30.300 0.000 0.000 0.902 28 R HN 0.482 nan 8.270 nan 0.000 0.449 29 R N 1.396 121.895 120.500 -0.001 0.000 2.152 29 R HA -0.068 4.272 4.340 0.000 0.000 0.232 29 R C 1.319 177.618 176.300 -0.001 0.000 1.117 29 R CA 1.726 57.826 56.100 -0.001 0.000 0.981 29 R CB 0.024 30.323 30.300 -0.001 0.000 0.870 29 R HN 0.171 nan 8.270 nan 0.000 0.451 30 S N -1.396 114.304 115.700 -0.001 0.000 2.671 30 S HA 0.332 4.802 4.470 0.000 0.000 0.220 30 S C 0.802 175.401 174.600 -0.001 0.000 0.951 30 S CA -0.058 58.141 58.200 -0.001 0.000 0.932 30 S CB 0.719 63.919 63.200 -0.001 0.000 0.777 30 S HN 0.651 nan 8.310 nan 0.000 0.508 31 G N 1.397 110.196 108.800 -0.000 0.000 2.436 31 G HA2 0.231 4.191 3.960 0.000 0.000 0.205 31 G HA3 0.231 4.191 3.960 0.000 0.000 0.205 31 G C 0.112 175.012 174.900 -0.000 0.000 1.188 31 G CA -0.243 44.856 45.100 -0.000 0.000 1.267 31 G HN 1.294 nan 8.290 nan 0.000 0.536 32 A N 0.626 123.447 122.820 0.000 0.000 2.639 32 A HA 0.414 4.734 4.320 0.000 0.000 0.229 32 A C 0.878 178.462 177.584 0.000 0.000 1.062 32 A CA 1.734 53.772 52.037 0.000 0.000 0.761 32 A CB -0.293 18.707 19.000 0.000 0.000 0.988 32 A HN 0.829 nan 8.150 nan 0.000 0.510 33 Q N -0.886 118.915 119.800 0.001 0.000 2.407 33 Q HA 0.557 4.897 4.340 0.000 0.000 0.214 33 Q C -0.510 175.491 176.000 0.001 0.000 1.043 33 Q CA -0.414 55.390 55.803 0.001 0.000 0.983 33 Q CB 0.806 29.545 28.738 0.001 0.000 1.211 33 Q HN 0.545 nan 8.270 nan 0.000 0.564 34 V N -0.094 119.821 119.914 0.002 0.000 3.114 34 V HA 0.264 4.384 4.120 0.000 0.000 0.308 34 V C -0.899 175.197 176.094 0.003 0.000 1.168 34 V CA -0.983 61.318 62.300 0.002 0.000 1.015 34 V CB 2.332 34.156 31.823 0.002 0.000 1.050 34 V HN 0.906 nan 8.190 nan 0.000 0.433 35 S N 1.225 116.926 115.700 0.003 0.000 2.411 35 S HA 0.543 5.014 4.470 0.000 0.000 0.294 35 S C 0.530 175.133 174.600 0.005 0.000 1.115 35 S CA -0.052 58.150 58.200 0.004 0.000 1.071 35 S CB 0.657 63.859 63.200 0.004 0.000 0.967 35 S HN 1.540 nan 8.310 nan 0.000 0.488 36 G N 3.877 112.680 108.800 0.005 0.000 2.497 36 G HA2 0.164 4.124 3.960 0.000 0.000 0.228 36 G HA3 0.164 4.124 3.960 0.000 0.000 0.228 36 G C -2.550 172.355 174.900 0.008 0.000 1.190 36 G CA -0.891 44.213 45.100 0.006 0.000 0.857 36 G HN 0.594 nan 8.290 nan 0.000 0.526 37 P HA 0.004 nan 4.420 nan 0.000 0.250 37 P C 0.392 177.701 177.300 0.015 0.000 1.161 37 P CA 0.485 63.593 63.100 0.012 0.000 0.863 37 P CB -0.117 31.590 31.700 0.012 0.000 0.827 38 I N 3.104 123.683 120.570 0.015 0.000 2.312 38 I HA 0.438 4.608 4.170 0.000 0.000 0.291 38 I C -2.306 173.824 176.117 0.023 0.000 1.031 38 I CA -2.914 58.396 61.300 0.017 0.000 1.293 38 I CB 1.459 39.467 38.000 0.013 0.000 1.403 38 I HN 0.114 nan 8.210 nan 0.000 0.484 39 P HA 0.238 nan 4.420 nan 0.000 0.274 39 P C -0.258 177.060 177.300 0.031 0.000 1.504 39 P CA -0.336 62.787 63.100 0.037 0.000 1.011 39 P CB 0.730 32.455 31.700 0.042 0.000 1.366 40 L N 3.731 124.972 121.223 0.030 0.000 2.475 40 L HA 0.645 4.985 4.340 0.000 0.000 0.253 40 L C -1.910 174.972 176.870 0.019 0.000 1.198 40 L CA -2.269 52.583 54.840 0.020 0.000 0.814 40 L CB -0.837 41.233 42.059 0.017 0.000 1.134 40 L HN 0.119 nan 8.230 nan 0.000 0.478 41 P HA 0.014 nan 4.420 nan 0.000 0.269 41 P C -0.655 176.637 177.300 -0.014 0.000 1.211 41 P CA -0.005 63.092 63.100 -0.005 0.000 0.781 41 P CB 0.289 31.984 31.700 -0.009 0.000 0.877 42 T N 2.978 117.506 114.554 -0.044 0.000 2.795 42 T HA 0.319 4.669 4.350 0.000 0.000 0.282 42 T C 0.375 175.031 174.700 -0.075 0.000 0.980 42 T CA -0.667 61.380 62.100 -0.088 0.000 1.012 42 T CB 0.733 69.483 68.868 -0.197 0.000 0.936 42 T HN 0.230 nan 8.240 nan 0.000 0.457 43 R N 2.155 122.621 120.500 -0.055 0.000 2.297 43 R HA 0.598 4.938 4.340 0.000 0.000 0.308 43 R C -0.754 175.520 176.300 -0.044 0.000 1.029 43 R CA -0.445 55.636 56.100 -0.030 0.000 0.929 43 R CB 1.354 31.655 30.300 0.002 0.000 1.046 43 R HN 0.400 nan 8.270 nan 0.000 0.461 44 V N 3.763 123.650 119.914 -0.045 0.000 2.715 44 V HA 0.462 4.582 4.120 0.000 0.000 0.310 44 V C 0.271 176.346 176.094 -0.032 0.000 1.054 44 V CA -0.960 61.304 62.300 -0.060 0.000 0.928 44 V CB 2.322 34.088 31.823 -0.096 0.000 1.007 44 V HN 0.478 nan 8.190 nan 0.000 0.437 45 R N 3.327 123.805 120.500 -0.037 0.000 2.312 45 R HA 0.481 4.821 4.340 0.000 0.000 0.310 45 R C -0.528 175.680 176.300 -0.152 0.000 1.064 45 R CA -0.345 55.760 56.100 0.009 0.000 0.983 45 R CB 1.101 31.477 30.300 0.127 0.000 1.139 45 R HN 0.653 nan 8.270 nan 0.000 0.536 46 R N 2.862 123.263 120.500 -0.163 0.000 2.474 46 R HA 0.524 4.864 4.340 0.000 0.000 0.295 46 R C -0.659 175.529 176.300 -0.187 0.000 0.980 46 R CA -0.564 55.328 56.100 -0.347 0.000 0.934 46 R CB 1.252 31.413 30.300 -0.232 0.000 1.101 46 R HN 0.278 nan 8.270 nan 0.000 0.469 47 F N -1.854 118.140 119.950 0.073 0.000 2.604 47 F HA 0.398 4.925 4.527 0.000 0.000 0.316 47 F C -0.761 175.100 175.800 0.103 0.000 1.136 47 F CA -1.086 56.969 58.000 0.092 0.000 0.989 47 F CB 1.071 40.134 39.000 0.106 0.000 1.258 47 F HN 0.188 nan 8.300 nan 0.000 0.451 48 T N 2.555 117.276 114.554 0.277 0.000 2.928 48 T HA 0.796 5.146 4.350 0.000 0.000 0.284 48 T C -0.695 174.061 174.700 0.094 0.000 1.008 48 T CA -0.652 61.529 62.100 0.135 0.000 1.057 48 T CB 2.070 70.946 68.868 0.013 0.000 1.018 48 T HN 0.600 nan 8.240 nan 0.000 0.493 49 V N 2.477 122.381 119.914 -0.016 0.000 3.012 49 V HA 0.362 4.482 4.120 0.000 0.000 0.307 49 V C -0.921 175.147 176.094 -0.043 0.000 1.166 49 V CA -1.104 61.202 62.300 0.009 0.000 0.974 49 V CB 2.250 34.121 31.823 0.080 0.000 1.040 49 V HN 0.735 nan 8.190 nan 0.000 0.428 50 I N 3.328 123.895 120.570 -0.006 0.000 2.347 50 I HA 0.371 4.541 4.170 0.000 0.000 0.294 50 I C 1.665 177.799 176.117 0.027 0.000 1.090 50 I CA 0.144 61.443 61.300 -0.001 0.000 1.314 50 I CB -0.246 37.764 38.000 0.017 0.000 1.423 50 I HN 0.716 nan 8.210 nan 0.000 0.503 51 R N 4.408 124.911 120.500 0.005 0.000 2.206 51 R HA -0.192 4.148 4.340 0.000 0.000 0.240 51 R C 1.284 177.620 176.300 0.061 0.000 1.117 51 R CA 1.702 57.816 56.100 0.024 0.000 0.915 51 R CB -0.761 29.536 30.300 -0.006 0.000 0.888 51 R HN 0.792 nan 8.270 nan 0.000 0.432 52 G N 1.268 110.116 108.800 0.080 0.000 2.562 52 G HA2 0.007 3.967 3.960 0.000 0.000 0.233 52 G HA3 0.007 3.967 3.960 0.000 0.000 0.233 52 G C -1.666 173.334 174.900 0.167 0.000 1.266 52 G CA -0.769 44.420 45.100 0.149 0.000 0.852 52 G HN 0.283 nan 8.290 nan 0.000 0.581 53 P HA 0.177 nan 4.420 nan 0.000 0.258 53 P C -0.008 177.457 177.300 0.275 0.000 1.416 53 P CA 0.127 63.327 63.100 0.166 0.000 0.927 53 P CB 0.276 32.042 31.700 0.110 0.000 1.444 54 F N 1.102 121.094 119.950 0.070 0.000 1.921 54 F HA 0.438 4.965 4.527 0.000 0.000 0.221 54 F C -0.653 175.130 175.800 -0.027 0.000 1.250 54 F CA 0.050 58.065 58.000 0.025 0.000 1.296 54 F CB 0.532 39.549 39.000 0.028 0.000 1.897 54 F HN -0.415 nan 8.300 nan 0.000 0.209 55 K N 1.003 121.198 120.400 -0.341 0.000 2.716 55 K HA 0.363 4.683 4.320 0.000 0.000 0.249 55 K C -1.676 174.514 176.600 -0.683 0.000 1.004 55 K CA -0.307 55.635 56.287 -0.575 0.000 0.968 55 K CB 1.095 33.054 32.500 -0.902 0.000 1.214 55 K HN 0.346 nan 8.250 nan 0.000 0.476 56 H N 2.222 121.242 119.070 -0.083 0.000 3.383 56 H HA 0.050 4.606 4.556 0.000 0.000 0.204 56 H C 0.172 175.468 175.328 -0.053 0.000 1.262 56 H CA -0.468 55.551 56.048 -0.049 0.000 1.350 56 H CB 0.549 30.303 29.762 -0.013 0.000 2.400 56 H HN 0.341 nan 8.280 nan 0.000 0.547 57 K N 0.453 120.849 120.400 -0.007 0.000 2.448 57 K HA -0.102 4.218 4.320 0.000 0.000 0.200 57 K C 0.287 176.877 176.600 -0.017 0.000 1.045 57 K CA 1.085 57.359 56.287 -0.022 0.000 0.933 57 K CB 0.183 32.656 32.500 -0.045 0.000 0.755 57 K HN 0.542 nan 8.250 nan 0.000 0.481 58 D N -0.830 119.575 120.400 0.009 0.000 2.440 58 D HA 0.033 4.673 4.640 0.000 0.000 0.258 58 D C 0.628 176.918 176.300 -0.016 0.000 1.092 58 D CA 0.282 54.276 54.000 -0.010 0.000 1.016 58 D CB 1.059 41.861 40.800 0.003 0.000 1.141 58 D HN -0.007 nan 8.370 nan 0.000 0.552 59 S N -1.189 114.487 115.700 -0.040 0.000 3.270 59 S HA -0.331 4.139 4.470 0.000 0.000 0.330 59 S C 0.623 175.180 174.600 -0.071 0.000 1.222 59 S CA 1.492 59.660 58.200 -0.053 0.000 0.971 59 S CB -1.736 61.437 63.200 -0.045 0.000 1.007 59 S HN 0.680 nan 8.310 nan 0.000 0.614 60 R N 0.828 121.273 120.500 -0.092 0.000 3.271 60 R HA 0.541 4.881 4.340 0.000 0.000 0.245 60 R C 0.330 176.523 176.300 -0.179 0.000 1.112 60 R CA 0.097 56.128 56.100 -0.115 0.000 1.102 60 R CB 0.063 30.287 30.300 -0.127 0.000 0.928 60 R HN 0.676 nan 8.270 nan 0.000 0.497 61 E N 0.041 120.102 120.200 -0.232 0.000 2.343 61 E HA 0.172 4.522 4.350 0.000 0.000 0.286 61 E C -1.576 174.766 176.600 -0.429 0.000 0.915 61 E CA -0.752 55.468 56.400 -0.299 0.000 0.784 61 E CB 1.203 30.765 29.700 -0.229 0.000 1.251 61 E HN 0.850 nan 8.360 nan 0.000 0.407 62 H N 2.152 120.941 119.070 -0.469 0.000 2.621 62 H HA 0.645 5.201 4.556 0.000 0.000 0.360 62 H C -0.914 174.031 175.328 -0.638 0.000 1.163 62 H CA -1.044 54.695 56.048 -0.515 0.000 1.194 62 H CB 1.161 30.779 29.762 -0.240 0.000 1.649 62 H HN 0.171 nan 8.280 nan 0.000 0.532 63 F N -0.187 119.705 119.950 -0.096 0.000 2.631 63 F HA 0.353 4.880 4.527 0.000 0.000 0.350 63 F C 0.251 175.624 175.800 -0.712 0.000 1.080 63 F CA -1.058 56.756 58.000 -0.309 0.000 1.026 63 F CB 1.522 40.485 39.000 -0.062 0.000 1.347 63 F HN 0.728 nan 8.300 nan 0.000 0.501 64 E N -0.063 119.965 120.200 -0.286 0.000 2.392 64 E HA 0.684 5.034 4.350 0.000 0.000 0.269 64 E C -1.827 174.633 176.600 -0.233 0.000 0.924 64 E CA -1.076 55.116 56.400 -0.346 0.000 0.784 64 E CB 2.726 32.300 29.700 -0.211 0.000 1.292 64 E HN 0.516 nan 8.360 nan 0.000 0.447 65 L N 1.282 122.392 121.223 -0.188 0.000 2.448 65 L HA 0.341 4.681 4.340 0.000 0.000 0.257 65 L C -1.054 175.742 176.870 -0.124 0.000 1.504 65 L CA -0.198 54.546 54.840 -0.160 0.000 0.852 65 L CB 0.732 42.776 42.059 -0.025 0.000 1.051 65 L HN 0.507 nan 8.230 nan 0.000 0.518 66 R N 1.356 121.783 120.500 -0.121 0.000 2.446 66 R HA 0.188 4.528 4.340 0.000 0.000 0.325 66 R C -0.265 176.059 176.300 0.040 0.000 0.997 66 R CA 0.268 56.296 56.100 -0.120 0.000 1.010 66 R CB 0.134 30.324 30.300 -0.184 0.000 0.946 66 R HN 0.418 nan 8.270 nan 0.000 0.422 67 T N 4.376 118.960 114.554 0.051 0.000 3.016 67 T HA 0.127 4.477 4.350 0.000 0.000 0.335 67 T C -0.509 174.222 174.700 0.051 0.000 1.176 67 T CA -0.589 61.641 62.100 0.218 0.000 0.987 67 T CB -0.125 68.857 68.868 0.190 0.000 1.073 67 T HN 0.438 nan 8.240 nan 0.000 0.547 68 H N 2.544 121.704 119.070 0.150 0.000 2.764 68 H HA 0.343 4.899 4.556 0.000 0.000 0.341 68 H C 0.663 176.023 175.328 0.054 0.000 1.072 68 H CA 0.110 56.209 56.048 0.085 0.000 1.444 68 H CB 0.517 30.343 29.762 0.107 0.000 1.458 68 H HN 0.329 nan 8.280 nan 0.000 0.572 69 N N 1.894 120.679 118.700 0.142 0.000 2.328 69 N HA 0.495 5.235 4.740 0.000 0.000 0.299 69 N C -0.843 174.715 175.510 0.079 0.000 1.179 69 N CA -0.746 52.353 53.050 0.081 0.000 0.793 69 N CB 2.569 41.083 38.487 0.044 0.000 1.366 69 N HN 0.539 nan 8.380 nan 0.000 0.493 70 R N 1.203 121.734 120.500 0.052 0.000 2.536 70 R HA 0.393 4.733 4.340 0.000 0.000 0.269 70 R C -1.933 174.383 176.300 0.025 0.000 1.113 70 R CA -0.578 55.548 56.100 0.042 0.000 0.948 70 R CB 1.149 31.477 30.300 0.046 0.000 1.237 70 R HN 0.434 nan 8.270 nan 0.000 0.441 71 L N 4.214 125.449 121.223 0.021 0.000 2.333 71 L HA 0.796 5.136 4.340 0.000 0.000 0.269 71 L C -1.407 175.470 176.870 0.012 0.000 1.010 71 L CA -0.593 54.255 54.840 0.014 0.000 0.818 71 L CB 2.369 44.436 42.059 0.012 0.000 1.306 71 L HN 0.458 nan 8.230 nan 0.000 0.430 72 V N 1.981 121.900 119.914 0.008 0.000 3.077 72 V HA 0.585 4.705 4.120 0.000 0.000 0.299 72 V C -1.757 174.340 176.094 0.005 0.000 1.276 72 V CA -0.874 61.430 62.300 0.007 0.000 0.993 72 V CB 2.393 34.219 31.823 0.006 0.000 1.076 72 V HN 0.723 nan 8.190 nan 0.000 0.434 73 D N 2.713 123.115 120.400 0.004 0.000 2.927 73 D HA 0.441 5.081 4.640 0.000 0.000 0.219 73 D C -0.897 175.404 176.300 0.002 0.000 1.248 73 D CA -0.318 53.683 54.000 0.003 0.000 0.861 73 D CB 2.463 43.265 40.800 0.003 0.000 1.677 73 D HN 0.593 nan 8.370 nan 0.000 0.511 74 I N 1.005 121.576 120.570 0.001 0.000 2.428 74 I HA 0.285 4.455 4.170 0.000 0.000 0.289 74 I C 1.558 177.676 176.117 0.001 0.000 1.019 74 I CA -0.458 60.842 61.300 0.001 0.000 1.351 74 I CB 0.542 38.542 38.000 0.001 0.000 1.412 74 I HN 0.495 nan 8.210 nan 0.000 0.513 75 I N 2.970 123.540 120.570 0.001 0.000 2.141 75 I HA 0.024 4.194 4.170 0.000 0.000 0.236 75 I C 0.712 176.830 176.117 0.001 0.000 1.071 75 I CA 0.960 62.261 61.300 0.001 0.000 1.345 75 I CB -0.380 37.621 38.000 0.001 0.000 1.066 75 I HN 0.684 nan 8.210 nan 0.000 0.406 76 N N 2.024 120.724 118.700 0.001 0.000 2.392 76 N HA 0.376 5.116 4.740 0.000 0.000 0.283 76 N C -2.667 172.843 175.510 0.000 0.000 1.003 76 N CA -2.575 50.475 53.050 0.000 0.000 0.892 76 N CB 1.500 39.987 38.487 0.000 0.000 1.193 76 N HN 0.050 nan 8.380 nan 0.000 0.487 77 P HA 0.141 nan 4.420 nan 0.000 0.268 77 P C -1.142 176.158 177.300 -0.000 0.000 1.541 77 P CA -0.241 62.858 63.100 -0.000 0.000 1.093 77 P CB -0.072 31.628 31.700 -0.000 0.000 1.551 78 N N 3.335 122.035 118.700 -0.000 0.000 2.530 78 N HA 0.130 4.870 4.740 0.000 0.000 0.277 78 N C 1.463 176.973 175.510 -0.001 0.000 1.168 78 N CA -0.497 52.553 53.050 -0.001 0.000 0.979 78 N CB 1.080 39.567 38.487 -0.001 0.000 1.141 78 N HN 0.175 nan 8.380 nan 0.000 0.459 79 R N 1.333 121.833 120.500 -0.001 0.000 2.189 79 R HA -0.096 4.244 4.340 0.000 0.000 0.223 79 R C 1.632 177.932 176.300 -0.001 0.000 1.092 79 R CA 0.850 56.950 56.100 -0.001 0.000 0.989 79 R CB -0.200 30.100 30.300 -0.001 0.000 0.876 79 R HN 0.537 nan 8.270 nan 0.000 0.457 80 K N 0.902 121.301 120.400 -0.001 0.000 1.965 80 K HA -0.129 4.191 4.320 0.000 0.000 0.214 80 K C 2.004 178.603 176.600 -0.001 0.000 1.046 80 K CA 2.596 58.883 56.287 -0.001 0.000 0.944 80 K CB -0.998 31.502 32.500 -0.001 0.000 0.726 80 K HN 0.222 nan 8.250 nan 0.000 0.441 81 T N 0.500 115.054 114.554 -0.001 0.000 2.624 81 T HA -0.219 4.131 4.350 0.000 0.000 0.268 81 T C 1.939 176.638 174.700 -0.002 0.000 1.041 81 T CA 1.846 63.945 62.100 -0.001 0.000 1.159 81 T CB -0.640 68.227 68.868 -0.001 0.000 0.863 81 T HN 0.148 nan 8.240 nan 0.000 0.434 82 I N 2.306 122.875 120.570 -0.002 0.000 2.103 82 I HA -0.279 3.891 4.170 0.000 0.000 0.241 82 I C 2.666 178.781 176.117 -0.002 0.000 1.036 82 I CA 2.187 63.486 61.300 -0.002 0.000 1.300 82 I CB -1.703 36.297 38.000 -0.002 0.000 1.010 82 I HN 0.539 nan 8.210 nan 0.000 0.406 83 E N 0.225 120.424 120.200 -0.002 0.000 2.065 83 E HA -0.306 4.044 4.350 0.000 0.000 0.201 83 E C 2.111 178.709 176.600 -0.002 0.000 1.016 83 E CA 1.860 58.259 56.400 -0.002 0.000 0.818 83 E CB 0.085 29.784 29.700 -0.002 0.000 0.749 83 E HN 0.473 nan 8.360 nan 0.000 0.453 84 Q N 0.653 120.452 119.800 -0.002 0.000 1.856 84 Q HA -0.166 4.174 4.340 0.000 0.000 0.233 84 Q C 2.341 178.339 176.000 -0.003 0.000 0.995 84 Q CA 1.790 57.591 55.803 -0.003 0.000 0.877 84 Q CB -0.766 27.971 28.738 -0.003 0.000 0.937 84 Q HN 0.306 nan 8.270 nan 0.000 0.423 85 L N -0.479 120.742 121.223 -0.003 0.000 1.980 85 L HA -0.339 4.001 4.340 0.000 0.000 0.232 85 L C 2.423 179.291 176.870 -0.004 0.000 1.092 85 L CA 1.909 56.746 54.840 -0.004 0.000 0.808 85 L CB -0.752 41.305 42.059 -0.003 0.000 0.908 85 L HN 0.404 nan 8.230 nan 0.000 0.442 86 M N 0.132 119.730 119.600 -0.004 0.000 2.143 86 M HA -0.203 4.277 4.480 0.000 0.000 0.258 86 M C 2.093 178.391 176.300 -0.004 0.000 1.071 86 M CA 2.610 57.908 55.300 -0.004 0.000 1.088 86 M CB -0.558 32.040 32.600 -0.003 0.000 1.360 86 M HN 0.546 nan 8.290 nan 0.000 0.404 87 T N -3.445 111.107 114.554 -0.004 0.000 3.022 87 T HA 0.155 4.505 4.350 0.000 0.000 0.250 87 T C 0.723 175.420 174.700 -0.004 0.000 1.060 87 T CA -0.173 61.924 62.100 -0.004 0.000 1.013 87 T CB -0.183 68.683 68.868 -0.003 0.000 0.982 87 T HN 0.229 nan 8.240 nan 0.000 0.508 88 L N 3.285 124.505 121.223 -0.005 0.000 2.934 88 L HA 0.371 4.711 4.340 0.000 0.000 0.233 88 L C -0.793 176.073 176.870 -0.006 0.000 1.358 88 L CA -0.355 54.482 54.840 -0.005 0.000 1.233 88 L CB -0.688 41.368 42.059 -0.005 0.000 1.594 88 L HN 0.111 nan 8.230 nan 0.000 0.439 89 D N 2.315 122.711 120.400 -0.006 0.000 2.402 89 D HA 0.099 4.739 4.640 0.000 0.000 0.235 89 D C -0.054 176.241 176.300 -0.008 0.000 1.226 89 D CA 0.112 54.108 54.000 -0.008 0.000 0.918 89 D CB 1.361 42.156 40.800 -0.008 0.000 1.043 89 D HN 0.171 nan 8.370 nan 0.000 0.506 90 L N 5.146 126.364 121.223 -0.009 0.000 2.783 90 L HA 0.264 4.604 4.340 0.000 0.000 0.265 90 L C -2.406 174.457 176.870 -0.011 0.000 1.398 90 L CA -1.235 53.599 54.840 -0.009 0.000 0.802 90 L CB 0.920 42.974 42.059 -0.008 0.000 1.126 90 L HN 0.062 nan 8.230 nan 0.000 0.529 91 P HA 0.263 nan 4.420 nan 0.000 0.295 91 P C 0.604 177.895 177.300 -0.016 0.000 1.397 91 P CA -0.267 62.823 63.100 -0.017 0.000 0.903 91 P CB 1.609 33.296 31.700 -0.021 0.000 1.028 92 T N 2.176 116.722 114.554 -0.014 0.000 2.622 92 T HA -0.083 4.267 4.350 0.000 0.000 0.266 92 T C 1.299 175.993 174.700 -0.009 0.000 1.047 92 T CA 2.203 64.297 62.100 -0.009 0.000 1.159 92 T CB -0.548 68.317 68.868 -0.006 0.000 0.863 92 T HN 0.499 nan 8.240 nan 0.000 0.422 93 G N 0.703 109.495 108.800 -0.014 0.000 4.110 93 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 93 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 93 G C -0.169 174.696 174.900 -0.058 0.000 1.020 93 G CA -0.199 44.888 45.100 -0.022 0.000 0.808 93 G HN 0.484 nan 8.290 nan 0.000 0.474 94 V N 0.020 119.905 119.914 -0.049 0.000 3.134 94 V HA 0.720 4.840 4.120 0.000 0.000 0.313 94 V C -0.199 175.856 176.094 -0.065 0.000 1.069 94 V CA -0.692 61.573 62.300 -0.060 0.000 1.048 94 V CB 1.854 33.656 31.823 -0.035 0.000 1.119 94 V HN 0.273 nan 8.190 nan 0.000 0.461 95 E N 1.826 121.987 120.200 -0.065 0.000 2.308 95 E HA 0.613 4.963 4.350 0.000 0.000 0.275 95 E C -1.564 175.013 176.600 -0.038 0.000 0.890 95 E CA -0.573 55.793 56.400 -0.057 0.000 0.754 95 E CB 1.618 31.271 29.700 -0.079 0.000 1.207 95 E HN 0.600 nan 8.360 nan 0.000 0.426 96 I N 0.859 121.412 120.570 -0.028 0.000 2.569 96 I HA 0.653 4.823 4.170 0.000 0.000 0.290 96 I C -0.933 175.175 176.117 -0.015 0.000 1.088 96 I CA -0.785 60.505 61.300 -0.018 0.000 1.047 96 I CB 1.680 39.672 38.000 -0.014 0.000 1.237 96 I HN 0.408 nan 8.210 nan 0.000 0.421 97 E N 5.472 125.665 120.200 -0.011 0.000 2.195 97 E HA 0.699 5.049 4.350 0.000 0.000 0.271 97 E C -1.039 175.558 176.600 -0.005 0.000 0.923 97 E CA -0.673 55.722 56.400 -0.008 0.000 0.790 97 E CB 3.032 32.727 29.700 -0.007 0.000 1.155 97 E HN 0.574 nan 8.360 nan 0.000 0.402 98 I N 1.932 122.499 120.570 -0.004 0.000 2.545 98 I HA 0.379 4.549 4.170 0.000 0.000 0.292 98 I C 0.210 176.326 176.117 -0.002 0.000 1.040 98 I CA -0.574 60.725 61.300 -0.003 0.000 1.068 98 I CB 1.371 39.369 38.000 -0.003 0.000 1.251 98 I HN 0.141 nan 8.210 nan 0.000 0.424 99 K N 2.027 122.426 120.400 -0.001 0.000 2.175 99 K HA 0.813 5.133 4.320 0.000 0.000 0.257 99 K C -0.941 175.659 176.600 -0.000 0.000 1.026 99 K CA -0.719 55.568 56.287 -0.001 0.000 0.866 99 K CB 1.922 34.422 32.500 -0.000 0.000 1.474 99 K HN 0.617 nan 8.250 nan 0.000 0.442 100 T N -2.025 112.529 114.554 0.000 0.000 3.233 100 T HA 0.672 5.022 4.350 0.000 0.000 0.324 100 T C -0.230 174.471 174.700 0.001 0.000 0.992 100 T CA -0.419 61.681 62.100 0.000 0.000 1.414 100 T CB -0.409 68.459 68.868 0.000 0.000 0.935 100 T HN 0.663 nan 8.240 nan 0.000 0.544 101 V N 0.000 119.915 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556