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 3kiq_1_j DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 56.287 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N 2.668 123.238 120.570 0.000 0.000 2.353 4 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 4 I C -0.033 176.084 176.117 0.001 0.000 0.992 4 I CA -0.387 60.913 61.300 0.000 0.000 1.268 4 I CB 1.124 39.123 38.000 -0.000 0.000 1.387 4 I HN 0.052 nan 8.210 nan 0.000 0.478 5 R N 6.313 126.813 120.500 0.001 0.000 2.668 5 R HA 0.865 5.205 4.340 -0.000 0.000 0.279 5 R C -1.438 174.863 176.300 0.001 0.000 0.976 5 R CA -0.704 55.397 56.100 0.002 0.000 0.978 5 R CB 1.550 31.851 30.300 0.003 0.000 1.133 5 R HN 0.701 nan 8.270 nan 0.000 0.484 6 I N -0.262 120.309 120.570 0.002 0.000 2.692 6 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 6 I C -1.329 174.790 176.117 0.003 0.000 1.200 6 I CA -0.925 60.376 61.300 0.001 0.000 1.036 6 I CB 2.013 40.013 38.000 -0.001 0.000 1.258 6 I HN 0.299 nan 8.210 nan 0.000 0.421 7 K N 5.685 126.086 120.400 0.002 0.000 2.235 7 K HA 0.620 4.940 4.320 -0.000 0.000 0.266 7 K C -1.133 175.468 176.600 0.001 0.000 0.980 7 K CA -0.419 55.871 56.287 0.005 0.000 0.849 7 K CB 2.225 34.728 32.500 0.004 0.000 1.098 7 K HN 0.721 nan 8.250 nan 0.000 0.445 8 L N 4.476 125.703 121.223 0.006 0.000 2.445 8 L HA 0.367 4.707 4.340 -0.000 0.000 0.252 8 L C 0.339 177.217 176.870 0.013 0.000 1.105 8 L CA -0.390 54.451 54.840 0.002 0.000 0.943 8 L CB 0.755 42.815 42.059 0.001 0.000 1.277 8 L HN 0.349 nan 8.230 nan 0.000 0.465 9 R N 0.685 121.186 120.500 0.003 0.000 2.541 9 R HA 0.883 5.223 4.340 -0.000 0.000 0.254 9 R C 0.280 176.571 176.300 -0.015 0.000 1.130 9 R CA -0.288 55.821 56.100 0.014 0.000 1.152 9 R CB 1.331 31.626 30.300 -0.008 0.000 1.222 9 R HN 0.557 nan 8.270 nan 0.000 0.579 10 G N -0.937 107.853 108.800 -0.018 0.000 2.356 10 G HA2 0.059 4.019 3.960 -0.000 0.000 0.288 10 G HA3 0.059 4.019 3.960 -0.000 0.000 0.288 10 G C -0.673 174.299 174.900 0.120 0.000 1.302 10 G CA -0.847 44.192 45.100 -0.102 0.000 0.887 10 G HN 0.516 nan 8.290 nan 0.000 0.521 11 F N -0.405 119.647 119.950 0.171 0.000 2.727 11 F HA 0.318 4.845 4.527 -0.000 0.000 0.302 11 F C 0.679 176.693 175.800 0.357 0.000 1.107 11 F CA -0.025 58.106 58.000 0.219 0.000 1.277 11 F CB 1.183 40.245 39.000 0.103 0.000 1.079 11 F HN 0.292 nan 8.300 nan 0.000 0.594 12 D N -0.160 120.464 120.400 0.374 0.000 2.391 12 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 12 D C 0.877 177.190 176.300 0.022 0.000 1.069 12 D CA -0.297 53.839 54.000 0.226 0.000 0.831 12 D CB 0.891 41.756 40.800 0.110 0.000 1.204 12 D HN 0.146 nan 8.370 nan 0.000 0.503 13 H N 3.478 122.391 119.070 -0.261 0.000 2.372 13 H HA 0.083 4.639 4.556 -0.000 0.000 0.301 13 H C 0.795 176.036 175.328 -0.144 0.000 1.065 13 H CA 0.667 56.511 56.048 -0.341 0.000 1.364 13 H CB -0.006 29.491 29.762 -0.443 0.000 1.406 13 H HN 0.338 nan 8.280 nan 0.000 0.521 14 K N 0.706 120.655 120.400 -0.753 0.000 2.360 14 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 14 K C 1.707 178.183 176.600 -0.207 0.000 1.046 14 K CA 1.655 57.673 56.287 -0.448 0.000 0.945 14 K CB 0.090 32.324 32.500 -0.444 0.000 0.750 14 K HN 0.612 nan 8.250 nan 0.000 0.464 15 T N -2.253 112.205 114.554 -0.158 0.000 2.985 15 T HA 0.096 4.446 4.350 -0.000 0.000 0.254 15 T C 1.395 176.058 174.700 -0.061 0.000 1.021 15 T CA -0.378 61.671 62.100 -0.084 0.000 0.957 15 T CB 0.224 69.060 68.868 -0.054 0.000 1.047 15 T HN 0.019 nan 8.240 nan 0.000 0.511 16 L N 0.951 122.133 121.223 -0.067 0.000 2.477 16 L HA 0.322 4.662 4.340 -0.000 0.000 0.220 16 L C 1.336 178.183 176.870 -0.039 0.000 1.106 16 L CA 1.401 56.215 54.840 -0.042 0.000 0.851 16 L CB -0.187 41.849 42.059 -0.038 0.000 0.994 16 L HN 0.221 nan 8.230 nan 0.000 0.462 17 D N -0.295 120.073 120.400 -0.053 0.000 2.259 17 D HA 0.031 4.671 4.640 -0.000 0.000 0.216 17 D C 2.231 178.510 176.300 -0.035 0.000 0.961 17 D CA 1.124 55.102 54.000 -0.036 0.000 0.878 17 D CB 0.515 41.292 40.800 -0.037 0.000 1.009 17 D HN 0.263 nan 8.370 nan 0.000 0.490 18 A N -0.013 122.779 122.820 -0.047 0.000 1.865 18 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 18 A C 2.030 179.598 177.584 -0.028 0.000 1.191 18 A CA 1.729 53.744 52.037 -0.038 0.000 0.623 18 A CB -0.797 18.177 19.000 -0.044 0.000 0.826 18 A HN 0.221 nan 8.150 nan 0.000 0.444 19 S N -0.637 115.045 115.700 -0.029 0.000 2.954 19 S HA 0.436 4.906 4.470 -0.000 0.000 0.234 19 S C 0.994 175.583 174.600 -0.018 0.000 0.978 19 S CA 0.464 58.651 58.200 -0.023 0.000 1.045 19 S CB -0.250 62.936 63.200 -0.024 0.000 0.807 19 S HN 0.793 nan 8.310 nan 0.000 0.508 20 A N 0.996 123.806 122.820 -0.017 0.000 1.876 20 A HA 0.270 4.589 4.320 -0.000 0.000 0.193 20 A C 1.398 178.977 177.584 -0.010 0.000 1.883 20 A CA -0.132 51.898 52.037 -0.012 0.000 1.052 20 A CB -0.395 18.599 19.000 -0.010 0.000 1.049 20 A HN 0.359 nan 8.150 nan 0.000 0.615 21 Q N -0.324 119.470 119.800 -0.011 0.000 2.576 21 Q HA -0.119 4.221 4.340 -0.000 0.000 0.218 21 Q C 1.561 177.556 176.000 -0.009 0.000 0.983 21 Q CA 1.125 56.923 55.803 -0.008 0.000 0.920 21 Q CB 0.074 28.807 28.738 -0.009 0.000 0.973 21 Q HN 0.415 nan 8.270 nan 0.000 0.528 22 K N 0.392 120.785 120.400 -0.011 0.000 2.276 22 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 22 K C 1.174 177.769 176.600 -0.008 0.000 1.052 22 K CA 0.372 56.653 56.287 -0.010 0.000 0.984 22 K CB 0.260 32.752 32.500 -0.013 0.000 0.836 22 K HN 0.286 nan 8.250 nan 0.000 0.490 23 I N 1.608 122.173 120.570 -0.008 0.000 3.686 23 I HA -0.061 4.109 4.170 -0.000 0.000 0.308 23 I C 0.951 177.065 176.117 -0.005 0.000 1.254 23 I CA 0.116 61.412 61.300 -0.006 0.000 1.175 23 I CB 0.362 38.358 38.000 -0.007 0.000 1.009 23 I HN -0.194 nan 8.210 nan 0.000 0.459 24 V N -0.402 119.509 119.914 -0.005 0.000 3.497 24 V HA 0.084 4.204 4.120 -0.000 0.000 0.272 24 V C 1.636 177.728 176.094 -0.003 0.000 1.474 24 V CA 0.332 62.630 62.300 -0.003 0.000 1.025 24 V CB 0.434 32.256 31.823 -0.002 0.000 0.820 24 V HN 0.321 nan 8.190 nan 0.000 0.437 25 E N 0.628 120.826 120.200 -0.004 0.000 2.481 25 E HA 0.346 4.696 4.350 -0.000 0.000 0.198 25 E C 1.168 177.766 176.600 -0.004 0.000 1.027 25 E CA 0.622 57.019 56.400 -0.004 0.000 0.900 25 E CB 0.844 30.541 29.700 -0.005 0.000 0.993 25 E HN 0.455 nan 8.360 nan 0.000 0.482 26 A N 0.129 122.947 122.820 -0.005 0.000 2.610 26 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 26 A C 0.972 178.554 177.584 -0.004 0.000 1.116 26 A CA 0.277 52.311 52.037 -0.005 0.000 0.963 26 A CB 0.477 19.474 19.000 -0.005 0.000 1.220 26 A HN 0.165 nan 8.150 nan 0.000 0.530 27 A N -0.412 122.406 122.820 -0.003 0.000 1.878 27 A HA 0.264 4.584 4.320 -0.000 0.000 0.201 27 A C 1.804 179.386 177.584 -0.002 0.000 1.684 27 A CA 0.462 52.497 52.037 -0.003 0.000 1.113 27 A CB -0.052 18.946 19.000 -0.003 0.000 1.131 27 A HN 0.277 nan 8.150 nan 0.000 0.472 28 R N 0.226 120.724 120.500 -0.002 0.000 2.083 28 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 28 R C 2.369 178.668 176.300 -0.002 0.000 1.137 28 R CA 1.843 57.942 56.100 -0.001 0.000 0.951 28 R CB -0.256 30.044 30.300 -0.001 0.000 0.851 28 R HN 0.519 nan 8.270 nan 0.000 0.434 29 R N 0.412 120.911 120.500 -0.002 0.000 2.189 29 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 29 R C 1.186 177.485 176.300 -0.002 0.000 1.074 29 R CA 1.106 57.205 56.100 -0.002 0.000 0.991 29 R CB 0.127 30.425 30.300 -0.002 0.000 0.883 29 R HN 0.038 nan 8.270 nan 0.000 0.457 30 S N -0.360 115.338 115.700 -0.002 0.000 2.660 30 S HA 0.169 4.639 4.470 -0.000 0.000 0.228 30 S C 0.665 175.264 174.600 -0.002 0.000 0.966 30 S CA 0.465 58.664 58.200 -0.002 0.000 0.940 30 S CB 0.678 63.877 63.200 -0.002 0.000 0.773 30 S HN 0.741 nan 8.310 nan 0.000 0.535 31 G N 0.882 109.681 108.800 -0.001 0.000 1.732 31 G HA2 0.214 4.174 3.960 -0.000 0.000 0.054 31 G HA3 0.214 4.174 3.960 -0.000 0.000 0.054 31 G C -0.197 174.702 174.900 -0.001 0.000 0.951 31 G CA -0.347 44.752 45.100 -0.001 0.000 1.146 31 G HN 0.581 nan 8.290 nan 0.000 0.353 32 A N 0.517 123.337 122.820 -0.001 0.000 2.327 32 A HA 0.661 4.981 4.320 -0.000 0.000 0.255 32 A C 0.561 178.145 177.584 -0.000 0.000 1.099 32 A CA 0.429 52.466 52.037 -0.000 0.000 0.801 32 A CB 0.054 19.053 19.000 -0.000 0.000 1.062 32 A HN 0.661 nan 8.150 nan 0.000 0.496 33 Q N -0.899 118.901 119.800 -0.000 0.000 2.317 33 Q HA 0.533 4.873 4.340 -0.000 0.000 0.229 33 Q C -0.785 175.216 176.000 0.000 0.000 0.984 33 Q CA -0.474 55.329 55.803 0.000 0.000 0.911 33 Q CB 1.213 29.951 28.738 0.000 0.000 1.217 33 Q HN 0.491 nan 8.270 nan 0.000 0.501 34 V N 0.176 120.091 119.914 0.000 0.000 3.040 34 V HA 0.310 4.430 4.120 -0.000 0.000 0.312 34 V C -0.482 175.613 176.094 0.001 0.000 1.115 34 V CA -1.024 61.276 62.300 0.001 0.000 0.998 34 V CB 2.102 33.925 31.823 0.000 0.000 1.042 34 V HN 0.907 nan 8.190 nan 0.000 0.433 35 S N 1.451 117.152 115.700 0.002 0.000 2.416 35 S HA 0.529 4.999 4.470 -0.000 0.000 0.287 35 S C 0.613 175.215 174.600 0.003 0.000 1.139 35 S CA -0.053 58.148 58.200 0.003 0.000 1.058 35 S CB 0.513 63.715 63.200 0.003 0.000 0.967 35 S HN 1.531 nan 8.310 nan 0.000 0.495 36 G N 3.835 112.637 108.800 0.003 0.000 3.185 36 G HA2 0.142 4.102 3.960 -0.000 0.000 0.230 36 G HA3 0.142 4.102 3.960 -0.000 0.000 0.230 36 G C -2.635 172.267 174.900 0.005 0.000 1.240 36 G CA -0.913 44.189 45.100 0.003 0.000 0.859 36 G HN 0.612 nan 8.290 nan 0.000 0.589 37 P HA 0.127 nan 4.420 nan 0.000 0.264 37 P C 0.205 177.511 177.300 0.009 0.000 1.236 37 P CA 0.256 63.360 63.100 0.006 0.000 0.811 37 P CB 0.049 31.752 31.700 0.005 0.000 0.840 38 I N 3.004 123.580 120.570 0.011 0.000 2.315 38 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 38 I C -2.379 173.748 176.117 0.018 0.000 1.006 38 I CA -2.994 58.313 61.300 0.013 0.000 1.265 38 I CB 1.534 39.541 38.000 0.012 0.000 1.387 38 I HN 0.112 nan 8.210 nan 0.000 0.475 39 P HA 0.317 nan 4.420 nan 0.000 0.286 39 P C -0.476 176.843 177.300 0.032 0.000 1.321 39 P CA -0.242 62.875 63.100 0.029 0.000 0.790 39 P CB 1.389 33.106 31.700 0.029 0.000 0.897 40 L N 6.104 127.350 121.223 0.038 0.000 2.464 40 L HA 0.290 4.630 4.340 -0.000 0.000 0.264 40 L C -1.362 175.536 176.870 0.047 0.000 1.199 40 L CA -1.894 52.968 54.840 0.038 0.000 0.818 40 L CB 0.134 42.216 42.059 0.038 0.000 1.102 40 L HN 0.253 nan 8.230 nan 0.000 0.473 41 P HA 0.040 nan 4.420 nan 0.000 0.268 41 P C -0.735 176.591 177.300 0.044 0.000 1.205 41 P CA -0.281 62.840 63.100 0.035 0.000 0.771 41 P CB 0.452 32.164 31.700 0.021 0.000 0.858 42 T N 3.845 118.425 114.554 0.043 0.000 2.919 42 T HA 0.201 4.551 4.350 -0.000 0.000 0.302 42 T C 0.638 175.335 174.700 -0.005 0.000 1.031 42 T CA -0.418 61.699 62.100 0.028 0.000 1.127 42 T CB 0.215 69.086 68.868 0.004 0.000 0.952 42 T HN 0.229 nan 8.240 nan 0.000 0.540 43 R N 2.825 123.318 120.500 -0.012 0.000 2.346 43 R HA 0.352 4.692 4.340 -0.000 0.000 0.309 43 R C -0.645 175.637 176.300 -0.031 0.000 1.119 43 R CA -0.410 55.685 56.100 -0.009 0.000 1.112 43 R CB 0.249 30.560 30.300 0.019 0.000 1.132 43 R HN 0.410 nan 8.270 nan 0.000 0.538 44 V N 3.014 122.901 119.914 -0.045 0.000 2.775 44 V HA 0.285 4.405 4.120 -0.000 0.000 0.299 44 V C 0.900 176.970 176.094 -0.041 0.000 1.062 44 V CA -0.275 61.991 62.300 -0.056 0.000 1.063 44 V CB 1.046 32.834 31.823 -0.060 0.000 0.994 44 V HN 0.511 nan 8.190 nan 0.000 0.483 45 R N 2.773 123.257 120.500 -0.027 0.000 2.545 45 R HA 0.438 4.778 4.340 -0.000 0.000 0.289 45 R C -0.729 175.575 176.300 0.006 0.000 1.327 45 R CA -0.819 55.268 56.100 -0.022 0.000 1.040 45 R CB 0.693 31.027 30.300 0.057 0.000 1.176 45 R HN 0.663 nan 8.270 nan 0.000 0.518 46 R N 2.158 122.600 120.500 -0.096 0.000 2.490 46 R HA 0.265 4.605 4.340 -0.000 0.000 0.280 46 R C -0.942 175.245 176.300 -0.189 0.000 1.077 46 R CA 0.397 56.451 56.100 -0.076 0.000 1.065 46 R CB 0.425 30.642 30.300 -0.139 0.000 1.003 46 R HN 0.323 nan 8.270 nan 0.000 0.470 47 F N 0.805 120.739 119.950 -0.026 0.000 2.532 47 F HA 0.279 4.806 4.527 -0.000 0.000 0.365 47 F C 0.095 175.889 175.800 -0.010 0.000 1.112 47 F CA -0.426 57.581 58.000 0.012 0.000 1.082 47 F CB 1.723 40.773 39.000 0.084 0.000 1.319 47 F HN 0.308 nan 8.300 nan 0.000 0.457 48 T N 2.871 117.489 114.554 0.107 0.000 2.889 48 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 48 T C -0.949 173.776 174.700 0.042 0.000 0.995 48 T CA -0.301 61.876 62.100 0.128 0.000 1.092 48 T CB 1.449 70.410 68.868 0.156 0.000 0.954 48 T HN 0.351 nan 8.240 nan 0.000 0.506 49 V N 4.878 124.767 119.914 -0.041 0.000 3.023 49 V HA 0.348 4.468 4.120 -0.000 0.000 0.294 49 V C -1.202 174.846 176.094 -0.076 0.000 1.324 49 V CA -1.183 61.094 62.300 -0.037 0.000 0.979 49 V CB 2.003 33.828 31.823 0.003 0.000 1.093 49 V HN 0.848 nan 8.190 nan 0.000 0.434 50 I N 3.757 124.305 120.570 -0.037 0.000 2.598 50 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 50 I C 1.304 177.419 176.117 -0.003 0.000 1.140 50 I CA 0.216 61.499 61.300 -0.028 0.000 1.420 50 I CB -0.015 37.982 38.000 -0.005 0.000 1.387 50 I HN 0.755 nan 8.210 nan 0.000 0.553 51 R N 4.915 125.409 120.500 -0.010 0.000 2.280 51 R HA -0.052 4.288 4.340 -0.000 0.000 0.209 51 R C 1.286 177.624 176.300 0.063 0.000 1.059 51 R CA 1.244 57.353 56.100 0.015 0.000 0.847 51 R CB -1.019 29.278 30.300 -0.005 0.000 0.763 51 R HN 0.902 nan 8.270 nan 0.000 0.452 52 G N 1.583 110.438 108.800 0.092 0.000 2.614 52 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.229 52 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.229 52 G C -1.404 173.598 174.900 0.170 0.000 1.232 52 G CA -0.626 44.572 45.100 0.164 0.000 0.857 52 G HN 0.351 nan 8.290 nan 0.000 0.560 53 P HA 0.036 nan 4.420 nan 0.000 0.231 53 P C 0.862 178.309 177.300 0.245 0.000 1.168 53 P CA 0.628 63.827 63.100 0.166 0.000 0.779 53 P CB 0.295 32.072 31.700 0.129 0.000 0.844 54 F N 0.803 120.778 119.950 0.043 0.000 2.432 54 F HA 0.455 4.982 4.527 -0.000 0.000 0.247 54 F C 0.150 175.892 175.800 -0.096 0.000 0.972 54 F CA 0.340 58.325 58.000 -0.025 0.000 1.083 54 F CB 0.261 39.238 39.000 -0.039 0.000 1.285 54 F HN -0.408 nan 8.300 nan 0.000 0.693 55 K N 0.128 120.355 120.400 -0.288 0.000 2.656 55 K HA 0.293 4.613 4.320 -0.000 0.000 0.253 55 K C -1.547 174.597 176.600 -0.761 0.000 1.002 55 K CA -0.310 55.680 56.287 -0.494 0.000 0.880 55 K CB 0.901 33.032 32.500 -0.615 0.000 1.232 55 K HN 0.333 nan 8.250 nan 0.000 0.456 56 H N 1.617 120.666 119.070 -0.035 0.000 3.591 56 H HA -0.002 4.554 4.556 -0.000 0.000 0.232 56 H C 0.659 175.966 175.328 -0.036 0.000 1.304 56 H CA -0.322 55.714 56.048 -0.019 0.000 1.112 56 H CB 0.777 30.541 29.762 0.003 0.000 2.909 56 H HN 0.453 nan 8.280 nan 0.000 0.595 57 K N 1.096 121.492 120.400 -0.007 0.000 2.270 57 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 57 K C 0.441 177.034 176.600 -0.013 0.000 1.041 57 K CA 2.032 58.305 56.287 -0.024 0.000 0.935 57 K CB 0.260 32.730 32.500 -0.051 0.000 0.731 57 K HN 0.360 nan 8.250 nan 0.000 0.482 58 D N -1.199 119.203 120.400 0.004 0.000 2.406 58 D HA 0.004 4.644 4.640 -0.000 0.000 0.288 58 D C -0.440 175.849 176.300 -0.017 0.000 1.186 58 D CA 0.118 54.110 54.000 -0.013 0.000 1.098 58 D CB -0.245 40.551 40.800 -0.007 0.000 1.160 58 D HN 0.060 nan 8.370 nan 0.000 0.561 59 S N 0.139 115.821 115.700 -0.030 0.000 4.076 59 S HA -0.216 4.254 4.470 -0.000 0.000 0.169 59 S C 0.397 174.962 174.600 -0.059 0.000 0.372 59 S CA 0.658 58.830 58.200 -0.047 0.000 1.357 59 S CB -0.750 62.429 63.200 -0.035 0.000 1.728 59 S HN 0.393 nan 8.310 nan 0.000 0.295 60 R N 2.453 122.891 120.500 -0.104 0.000 3.378 60 R HA 0.755 5.095 4.340 -0.000 0.000 0.224 60 R C -0.361 175.826 176.300 -0.189 0.000 1.689 60 R CA -1.157 54.869 56.100 -0.124 0.000 0.985 60 R CB 0.682 30.906 30.300 -0.126 0.000 1.957 60 R HN 0.465 nan 8.270 nan 0.000 0.541 61 E N 0.299 120.353 120.200 -0.243 0.000 2.352 61 E HA 0.269 4.619 4.350 -0.000 0.000 0.280 61 E C -1.861 174.495 176.600 -0.406 0.000 0.930 61 E CA -0.758 55.462 56.400 -0.299 0.000 0.765 61 E CB 2.139 31.723 29.700 -0.193 0.000 1.219 61 E HN 0.793 nan 8.360 nan 0.000 0.434 62 H N 1.506 120.310 119.070 -0.443 0.000 2.865 62 H HA 0.538 5.094 4.556 -0.000 0.000 0.362 62 H C -1.336 173.735 175.328 -0.428 0.000 1.114 62 H CA -1.041 54.695 56.048 -0.519 0.000 1.208 62 H CB 0.835 30.471 29.762 -0.210 0.000 1.727 62 H HN 0.138 nan 8.280 nan 0.000 0.534 63 F N 0.602 120.650 119.950 0.165 0.000 2.497 63 F HA 0.395 4.922 4.527 -0.000 0.000 0.331 63 F C 0.349 176.187 175.800 0.063 0.000 1.060 63 F CA -1.058 56.981 58.000 0.065 0.000 0.989 63 F CB 1.516 40.528 39.000 0.019 0.000 1.245 63 F HN 0.701 nan 8.300 nan 0.000 0.486 64 E N 0.338 120.668 120.200 0.217 0.000 2.336 64 E HA 0.688 5.038 4.350 -0.000 0.000 0.267 64 E C -1.953 174.675 176.600 0.047 0.000 0.906 64 E CA -1.168 55.304 56.400 0.120 0.000 0.781 64 E CB 2.678 32.385 29.700 0.012 0.000 1.261 64 E HN 0.486 nan 8.360 nan 0.000 0.436 65 L N 1.731 122.965 121.223 0.018 0.000 2.388 65 L HA 0.394 4.734 4.340 -0.000 0.000 0.267 65 L C -1.010 175.757 176.870 -0.172 0.000 0.995 65 L CA -0.374 54.376 54.840 -0.151 0.000 0.864 65 L CB 1.014 42.979 42.059 -0.156 0.000 1.216 65 L HN 0.522 nan 8.230 nan 0.000 0.430 66 R N 2.894 123.263 120.500 -0.219 0.000 2.234 66 R HA 0.426 4.766 4.340 -0.000 0.000 0.324 66 R C -0.395 175.719 176.300 -0.309 0.000 1.054 66 R CA -0.233 55.692 56.100 -0.291 0.000 0.912 66 R CB 0.800 30.863 30.300 -0.394 0.000 1.030 66 R HN 0.498 nan 8.270 nan 0.000 0.455 67 T N 4.625 119.096 114.554 -0.138 0.000 3.355 67 T HA 0.159 4.509 4.350 -0.000 0.000 0.376 67 T C -0.473 174.240 174.700 0.022 0.000 1.683 67 T CA -0.717 61.444 62.100 0.102 0.000 1.269 67 T CB -0.263 68.730 68.868 0.207 0.000 1.158 67 T HN 0.517 nan 8.240 nan 0.000 0.703 68 H N 1.070 120.220 119.070 0.133 0.000 2.639 68 H HA 0.557 5.113 4.556 -0.000 0.000 0.373 68 H C 0.572 175.939 175.328 0.066 0.000 1.372 68 H CA -0.764 55.332 56.048 0.080 0.000 1.448 68 H CB 0.482 30.287 29.762 0.072 0.000 1.544 68 H HN 0.254 nan 8.280 nan 0.000 0.615 69 N N -0.231 118.586 118.700 0.196 0.000 2.647 69 N HA 0.513 5.253 4.740 -0.000 0.000 0.266 69 N C -0.969 174.586 175.510 0.075 0.000 1.373 69 N CA -0.870 52.244 53.050 0.108 0.000 0.807 69 N CB 2.594 41.126 38.487 0.074 0.000 1.513 69 N HN 0.481 nan 8.380 nan 0.000 0.505 70 R N 0.285 120.813 120.500 0.047 0.000 2.579 70 R HA 0.445 4.785 4.340 -0.000 0.000 0.260 70 R C -1.666 174.646 176.300 0.021 0.000 1.103 70 R CA -0.686 55.432 56.100 0.030 0.000 0.942 70 R CB 1.974 32.287 30.300 0.021 0.000 1.251 70 R HN 0.414 nan 8.270 nan 0.000 0.450 71 L N 2.106 123.339 121.223 0.017 0.000 2.354 71 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 71 L C -1.432 175.443 176.870 0.009 0.000 1.008 71 L CA -0.734 54.113 54.840 0.012 0.000 0.819 71 L CB 2.576 44.642 42.059 0.013 0.000 1.339 71 L HN 0.414 nan 8.230 nan 0.000 0.420 72 V N 1.931 121.849 119.914 0.006 0.000 2.851 72 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 72 V C -1.668 174.428 176.094 0.003 0.000 1.129 72 V CA -0.777 61.526 62.300 0.004 0.000 0.932 72 V CB 2.169 33.993 31.823 0.002 0.000 1.024 72 V HN 0.635 nan 8.190 nan 0.000 0.426 73 D N 3.761 124.163 120.400 0.003 0.000 2.492 73 D HA 0.545 5.185 4.640 -0.000 0.000 0.248 73 D C -0.311 175.990 176.300 0.002 0.000 1.101 73 D CA -0.150 53.851 54.000 0.002 0.000 0.840 73 D CB 2.001 42.802 40.800 0.003 0.000 1.209 73 D HN 0.622 nan 8.370 nan 0.000 0.524 74 I N 1.030 121.601 120.570 0.001 0.000 2.342 74 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 74 I C 1.734 177.851 176.117 0.000 0.000 1.010 74 I CA -0.773 60.527 61.300 0.000 0.000 1.308 74 I CB 1.247 39.247 38.000 -0.000 0.000 1.400 74 I HN 0.335 nan 8.210 nan 0.000 0.488 75 I N 2.756 123.326 120.570 0.000 0.000 2.141 75 I HA 0.031 4.201 4.170 -0.000 0.000 0.236 75 I C 0.656 176.773 176.117 0.000 0.000 1.071 75 I CA 1.121 62.421 61.300 0.001 0.000 1.345 75 I CB -0.193 37.807 38.000 0.001 0.000 1.066 75 I HN 0.671 nan 8.210 nan 0.000 0.406 76 N N 2.408 121.108 118.700 0.000 0.000 2.446 76 N HA 0.389 5.129 4.740 -0.000 0.000 0.265 76 N C -2.681 172.829 175.510 -0.000 0.000 0.975 76 N CA -2.569 50.481 53.050 -0.000 0.000 0.928 76 N CB 1.355 39.841 38.487 -0.000 0.000 1.160 76 N HN 0.122 nan 8.380 nan 0.000 0.495 77 P HA 0.138 nan 4.420 nan 0.000 0.273 77 P C -0.934 176.365 177.300 -0.001 0.000 1.428 77 P CA -0.193 62.906 63.100 -0.001 0.000 0.995 77 P CB 0.226 31.926 31.700 -0.001 0.000 1.286 78 N N 3.163 121.862 118.700 -0.001 0.000 2.445 78 N HA 0.172 4.912 4.740 -0.000 0.000 0.264 78 N C 1.323 176.832 175.510 -0.002 0.000 1.227 78 N CA -0.531 52.518 53.050 -0.001 0.000 0.963 78 N CB 1.066 39.552 38.487 -0.001 0.000 1.188 78 N HN 0.215 nan 8.380 nan 0.000 0.491 79 R N 0.816 121.315 120.500 -0.002 0.000 2.299 79 R HA 0.021 4.361 4.340 -0.000 0.000 0.197 79 R C 1.223 177.522 176.300 -0.002 0.000 0.971 79 R CA 0.429 56.528 56.100 -0.002 0.000 1.030 79 R CB -0.103 30.196 30.300 -0.002 0.000 0.932 79 R HN 0.572 nan 8.270 nan 0.000 0.477 80 K N 0.054 120.452 120.400 -0.002 0.000 2.404 80 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 80 K C 0.640 177.238 176.600 -0.002 0.000 1.023 80 K CA 0.552 56.838 56.287 -0.002 0.000 1.094 80 K CB 0.539 33.038 32.500 -0.002 0.000 0.841 80 K HN -0.092 nan 8.250 nan 0.000 0.523 81 T N 0.953 115.506 114.554 -0.002 0.000 2.988 81 T HA 0.091 4.441 4.350 -0.000 0.000 0.240 81 T C 1.316 176.014 174.700 -0.003 0.000 1.014 81 T CA 0.194 62.293 62.100 -0.002 0.000 1.155 81 T CB 0.201 69.068 68.868 -0.002 0.000 0.872 81 T HN 0.065 nan 8.240 nan 0.000 0.440 82 I N 2.222 122.790 120.570 -0.003 0.000 3.334 82 I HA 0.070 4.240 4.170 -0.000 0.000 0.282 82 I C 2.032 178.147 176.117 -0.003 0.000 1.313 82 I CA 0.809 62.107 61.300 -0.003 0.000 1.396 82 I CB -1.132 36.867 38.000 -0.002 0.000 1.054 82 I HN 0.417 nan 8.210 nan 0.000 0.495 83 E N 1.181 121.379 120.200 -0.003 0.000 2.035 83 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 83 E C 1.852 178.450 176.600 -0.004 0.000 0.966 83 E CA 0.466 56.864 56.400 -0.003 0.000 0.823 83 E CB 0.172 29.870 29.700 -0.003 0.000 0.791 83 E HN 0.463 nan 8.360 nan 0.000 0.459 84 Q N 0.688 120.486 119.800 -0.004 0.000 1.967 84 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 84 Q C 2.547 178.544 176.000 -0.005 0.000 0.985 84 Q CA 1.804 57.605 55.803 -0.004 0.000 0.839 84 Q CB -0.226 28.509 28.738 -0.004 0.000 0.906 84 Q HN 0.320 nan 8.270 nan 0.000 0.423 85 L N -0.124 121.097 121.223 -0.005 0.000 1.970 85 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 85 L C 2.470 179.337 176.870 -0.006 0.000 1.071 85 L CA 0.979 55.815 54.840 -0.006 0.000 0.751 85 L CB -0.446 41.610 42.059 -0.005 0.000 0.889 85 L HN 0.317 nan 8.230 nan 0.000 0.432 86 M N 0.242 119.839 119.600 -0.005 0.000 2.706 86 M HA -0.124 4.356 4.480 -0.000 0.000 0.253 86 M C 1.334 177.630 176.300 -0.005 0.000 1.063 86 M CA 1.661 56.958 55.300 -0.005 0.000 1.067 86 M CB -0.562 32.035 32.600 -0.004 0.000 1.423 86 M HN 0.509 nan 8.290 nan 0.000 0.530 87 T N -5.074 109.476 114.554 -0.006 0.000 3.100 87 T HA 0.194 4.544 4.350 -0.000 0.000 0.255 87 T C 0.106 174.802 174.700 -0.007 0.000 0.893 87 T CA -0.456 61.641 62.100 -0.006 0.000 0.882 87 T CB -0.249 68.616 68.868 -0.005 0.000 1.266 87 T HN 0.130 nan 8.240 nan 0.000 0.528 88 L N 4.135 125.354 121.223 -0.007 0.000 2.385 88 L HA 0.405 4.745 4.340 -0.000 0.000 0.285 88 L C -1.241 175.624 176.870 -0.009 0.000 1.125 88 L CA -0.099 54.736 54.840 -0.008 0.000 0.890 88 L CB -0.220 41.834 42.059 -0.007 0.000 1.251 88 L HN 0.187 nan 8.230 nan 0.000 0.445 89 D N 5.617 126.012 120.400 -0.010 0.000 2.392 89 D HA 0.175 4.815 4.640 -0.000 0.000 0.228 89 D C 0.376 176.669 176.300 -0.012 0.000 1.074 89 D CA -0.177 53.816 54.000 -0.011 0.000 0.838 89 D CB 2.272 43.066 40.800 -0.011 0.000 1.067 89 D HN 0.368 nan 8.370 nan 0.000 0.511 90 L N 3.358 124.573 121.223 -0.013 0.000 3.069 90 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 90 L C -2.204 174.656 176.870 -0.017 0.000 1.201 90 L CA -0.590 54.242 54.840 -0.014 0.000 1.015 90 L CB 0.206 42.257 42.059 -0.014 0.000 1.371 90 L HN 0.152 nan 8.230 nan 0.000 0.574 91 P HA 0.164 nan 4.420 nan 0.000 0.281 91 P C 0.332 177.620 177.300 -0.021 0.000 1.252 91 P CA 0.000 63.087 63.100 -0.021 0.000 0.778 91 P CB 1.743 33.429 31.700 -0.024 0.000 0.895 92 T N 0.969 115.511 114.554 -0.020 0.000 3.010 92 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 92 T C 1.141 175.831 174.700 -0.017 0.000 1.047 92 T CA 1.230 63.320 62.100 -0.016 0.000 1.140 92 T CB -0.397 68.464 68.868 -0.012 0.000 0.885 92 T HN 0.584 nan 8.240 nan 0.000 0.464 93 G N 0.867 109.654 108.800 -0.020 0.000 5.084 93 G HA2 0.502 4.462 3.960 -0.000 0.000 0.241 93 G HA3 0.502 4.462 3.960 -0.000 0.000 0.241 93 G C -0.852 174.017 174.900 -0.051 0.000 0.918 93 G CA -0.144 44.940 45.100 -0.027 0.000 0.754 93 G HN 0.361 nan 8.290 nan 0.000 0.478 94 V N 0.525 120.408 119.914 -0.051 0.000 2.487 94 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 94 V C -0.386 175.671 176.094 -0.061 0.000 1.028 94 V CA -0.859 61.407 62.300 -0.057 0.000 0.860 94 V CB 1.983 33.785 31.823 -0.036 0.000 0.991 94 V HN 0.347 nan 8.190 nan 0.000 0.427 95 E N 4.736 124.890 120.200 -0.078 0.000 2.319 95 E HA 0.646 4.996 4.350 -0.000 0.000 0.268 95 E C -0.844 175.731 176.600 -0.042 0.000 1.050 95 E CA -0.430 55.930 56.400 -0.067 0.000 0.878 95 E CB 1.138 30.785 29.700 -0.090 0.000 1.066 95 E HN 0.581 nan 8.360 nan 0.000 0.406 96 I N -0.041 120.510 120.570 -0.032 0.000 2.656 96 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 96 I C -1.158 174.949 176.117 -0.017 0.000 1.144 96 I CA -0.748 60.539 61.300 -0.021 0.000 1.038 96 I CB 1.871 39.860 38.000 -0.018 0.000 1.244 96 I HN 0.439 nan 8.210 nan 0.000 0.420 97 E N 5.567 125.761 120.200 -0.011 0.000 2.265 97 E HA 0.565 4.915 4.350 -0.000 0.000 0.262 97 E C -1.425 175.172 176.600 -0.005 0.000 0.889 97 E CA -0.502 55.893 56.400 -0.008 0.000 0.789 97 E CB 3.110 32.806 29.700 -0.007 0.000 1.221 97 E HN 0.548 nan 8.360 nan 0.000 0.414 98 I N 2.692 123.259 120.570 -0.005 0.000 2.433 98 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 98 I C 0.189 176.305 176.117 -0.002 0.000 1.001 98 I CA -0.485 60.814 61.300 -0.003 0.000 1.119 98 I CB 1.126 39.124 38.000 -0.004 0.000 1.289 98 I HN 0.111 nan 8.210 nan 0.000 0.438 99 K N 3.021 123.420 120.400 -0.001 0.000 2.430 99 K HA 0.815 5.135 4.320 -0.000 0.000 0.268 99 K C -0.872 175.728 176.600 0.000 0.000 1.043 99 K CA -0.832 55.454 56.287 -0.000 0.000 0.899 99 K CB 2.221 34.721 32.500 0.000 0.000 1.472 99 K HN 0.591 nan 8.250 nan 0.000 0.451 100 T N 0.000 114.554 114.554 0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.001 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658