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 1ljt_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.351 177.300 0.086 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 M N 2.002 121.691 119.600 0.149 0.000 2.204 2 M HA 0.633 5.113 4.480 0.001 0.000 0.293 2 M C -1.994 174.473 176.300 0.278 0.000 0.994 2 M CA -0.638 54.764 55.300 0.169 0.000 0.925 2 M CB 1.424 34.081 32.600 0.096 0.000 1.577 2 M HN 0.410 nan 8.290 nan 0.000 0.439 3 F N 6.851 126.846 119.950 0.076 0.000 2.493 3 F HA 0.672 5.200 4.527 0.001 0.000 0.329 3 F C -1.537 174.310 175.800 0.078 0.000 1.126 3 F CA -0.886 57.152 58.000 0.063 0.000 0.937 3 F CB 1.013 40.013 39.000 -0.002 0.000 1.146 3 F HN 0.371 nan 8.300 nan 0.000 0.442 4 I N 6.888 127.095 120.570 -0.605 0.000 2.509 4 I HA 0.508 4.678 4.170 0.001 0.000 0.293 4 I C -0.954 174.693 176.117 -0.784 0.000 1.020 4 I CA -1.076 59.925 61.300 -0.498 0.000 1.088 4 I CB 1.487 39.351 38.000 -0.226 0.000 1.267 4 I HN 0.274 nan 8.210 nan 0.000 0.430 5 V N 5.285 124.885 119.914 -0.523 0.000 2.483 5 V HA 0.417 4.538 4.120 0.001 0.000 0.297 5 V C -0.433 175.549 176.094 -0.186 0.000 1.027 5 V CA -0.714 61.396 62.300 -0.317 0.000 0.855 5 V CB 1.802 33.575 31.823 -0.084 0.000 0.995 5 V HN 0.705 nan 8.190 nan 0.000 0.424 6 N N 2.009 120.634 118.700 -0.125 0.000 2.392 6 N HA 0.743 5.484 4.740 0.001 0.000 0.283 6 N C -0.566 174.930 175.510 -0.023 0.000 1.003 6 N CA -0.280 52.720 53.050 -0.083 0.000 0.892 6 N CB 2.107 40.553 38.487 -0.069 0.000 1.193 6 N HN 0.746 nan 8.380 nan 0.000 0.487 7 T N -0.017 114.529 114.554 -0.015 0.000 2.894 7 T HA 0.253 4.604 4.350 0.001 0.000 0.309 7 T C -0.120 174.578 174.700 -0.002 0.000 1.208 7 T CA -0.772 61.328 62.100 0.000 0.000 1.016 7 T CB 0.693 69.561 68.868 -0.000 0.000 1.192 7 T HN 0.610 nan 8.240 nan 0.000 0.491 8 N N 1.877 120.577 118.700 0.000 0.000 2.412 8 N HA 0.053 4.793 4.740 0.001 0.000 0.184 8 N C 0.548 176.051 175.510 -0.011 0.000 1.101 8 N CA 0.040 53.089 53.050 -0.001 0.000 0.881 8 N CB -0.389 38.101 38.487 0.006 0.000 0.969 8 N HN 0.315 nan 8.380 nan 0.000 0.459 9 V N 2.495 122.397 119.914 -0.021 0.000 2.673 9 V HA 0.086 4.206 4.120 0.001 0.000 0.303 9 V C -1.908 174.170 176.094 -0.026 0.000 1.046 9 V CA -0.886 61.394 62.300 -0.033 0.000 1.126 9 V CB 0.529 32.320 31.823 -0.053 0.000 0.934 9 V HN 0.156 nan 8.190 nan 0.000 0.487 10 P HA 0.144 nan 4.420 nan 0.000 0.272 10 P C 0.468 177.757 177.300 -0.018 0.000 1.223 10 P CA -0.418 62.671 63.100 -0.018 0.000 0.784 10 P CB 0.521 32.211 31.700 -0.017 0.000 0.923 11 R N 3.465 123.961 120.500 -0.006 0.000 2.103 11 R HA -0.186 4.154 4.340 0.001 0.000 0.242 11 R C 1.839 178.136 176.300 -0.005 0.000 1.142 11 R CA 2.413 58.515 56.100 0.002 0.000 0.960 11 R CB -1.717 28.590 30.300 0.012 0.000 0.858 11 R HN 0.503 nan 8.270 nan 0.000 0.439 12 A N -0.747 122.068 122.820 -0.009 0.000 2.125 12 A HA -0.044 4.277 4.320 0.001 0.000 0.219 12 A C 1.892 179.459 177.584 -0.027 0.000 1.156 12 A CA 1.635 53.665 52.037 -0.012 0.000 0.671 12 A CB -0.347 18.647 19.000 -0.010 0.000 0.794 12 A HN 0.412 nan 8.150 nan 0.000 0.459 13 S N -0.674 115.001 115.700 -0.042 0.000 2.593 13 S HA 0.169 4.640 4.470 0.001 0.000 0.217 13 S C 0.318 174.850 174.600 -0.113 0.000 0.966 13 S CA -0.099 58.060 58.200 -0.068 0.000 0.914 13 S CB 0.071 63.229 63.200 -0.070 0.000 0.776 13 S HN 0.217 nan 8.310 nan 0.000 0.523 14 V N 4.892 124.749 119.914 -0.096 0.000 2.368 14 V HA 0.247 4.368 4.120 0.001 0.000 0.266 14 V C -2.201 173.850 176.094 -0.072 0.000 1.045 14 V CA -2.149 60.066 62.300 -0.142 0.000 0.899 14 V CB 0.277 32.077 31.823 -0.039 0.000 1.006 14 V HN 0.148 nan 8.190 nan 0.000 0.470 15 P HA 0.025 nan 4.420 nan 0.000 0.267 15 P C 0.616 177.965 177.300 0.082 0.000 1.200 15 P CA 0.050 63.147 63.100 -0.004 0.000 0.772 15 P CB 0.686 32.386 31.700 0.001 0.000 0.855 16 D N 2.224 122.666 120.400 0.069 0.000 2.149 16 D HA -0.126 4.514 4.640 0.001 0.000 0.198 16 D C 1.633 177.996 176.300 0.105 0.000 0.990 16 D CA 1.776 55.823 54.000 0.078 0.000 0.839 16 D CB -0.667 40.163 40.800 0.051 0.000 0.948 16 D HN 0.469 nan 8.370 nan 0.000 0.460 17 G N -1.719 107.150 108.800 0.116 0.000 3.371 17 G HA2 0.002 3.963 3.960 0.001 0.000 0.248 17 G HA3 0.002 3.963 3.960 0.001 0.000 0.248 17 G C 0.767 175.765 174.900 0.162 0.000 1.161 17 G CA -0.309 44.857 45.100 0.111 0.000 0.796 17 G HN 0.201 nan 8.290 nan 0.000 0.539 18 F N 1.188 121.158 119.950 0.034 0.000 2.095 18 F HA -0.083 4.444 4.527 0.001 0.000 0.298 18 F C 2.217 178.051 175.800 0.058 0.000 1.104 18 F CA 1.082 59.109 58.000 0.044 0.000 1.232 18 F CB -0.089 38.941 39.000 0.049 0.000 0.987 18 F HN 0.120 nan 8.300 nan 0.000 0.475 19 L N -0.487 120.739 121.223 0.005 0.000 2.083 19 L HA -0.190 4.151 4.340 0.001 0.000 0.209 19 L C 2.596 179.420 176.870 -0.076 0.000 1.083 19 L CA 1.755 56.549 54.840 -0.076 0.000 0.752 19 L CB -1.380 40.696 42.059 0.027 0.000 0.899 19 L HN 0.033 nan 8.230 nan 0.000 0.433 20 S N -1.025 114.661 115.700 -0.024 0.000 2.355 20 S HA -0.224 4.247 4.470 0.001 0.000 0.222 20 S C 1.956 176.528 174.600 -0.047 0.000 1.031 20 S CA 1.320 59.508 58.200 -0.021 0.000 0.993 20 S CB -0.177 63.028 63.200 0.007 0.000 0.859 20 S HN 0.505 nan 8.310 nan 0.000 0.453 21 E N 0.942 121.112 120.200 -0.049 0.000 2.051 21 E HA -0.131 4.219 4.350 0.001 0.000 0.192 21 E C 2.007 178.529 176.600 -0.130 0.000 0.991 21 E CA 0.905 57.271 56.400 -0.056 0.000 0.799 21 E CB -0.168 29.535 29.700 0.005 0.000 0.748 21 E HN 0.404 nan 8.360 nan 0.000 0.449 22 L N 0.424 121.498 121.223 -0.248 0.000 2.042 22 L HA -0.197 4.144 4.340 0.001 0.000 0.210 22 L C 2.673 179.439 176.870 -0.173 0.000 1.076 22 L CA 1.669 56.343 54.840 -0.277 0.000 0.749 22 L CB -0.576 41.269 42.059 -0.357 0.000 0.893 22 L HN 0.239 nan 8.230 nan 0.000 0.432 23 T N -1.217 113.268 114.554 -0.115 0.000 2.684 23 T HA -0.215 4.135 4.350 0.001 0.000 0.267 23 T C 1.917 176.572 174.700 -0.075 0.000 1.036 23 T CA 1.169 63.226 62.100 -0.072 0.000 1.148 23 T CB -0.143 68.698 68.868 -0.044 0.000 0.863 23 T HN 0.278 nan 8.240 nan 0.000 0.436 24 Q N 0.851 120.610 119.800 -0.068 0.000 2.046 24 Q HA -0.031 4.309 4.340 0.001 0.000 0.200 24 Q C 2.595 178.558 176.000 -0.061 0.000 0.975 24 Q CA 1.218 56.988 55.803 -0.056 0.000 0.836 24 Q CB -0.451 28.263 28.738 -0.040 0.000 0.896 24 Q HN 0.527 nan 8.270 nan 0.000 0.428 25 Q N 0.263 120.016 119.800 -0.077 0.000 2.079 25 Q HA -0.031 4.310 4.340 0.001 0.000 0.200 25 Q C 2.370 178.312 176.000 -0.097 0.000 0.974 25 Q CA 0.829 56.586 55.803 -0.077 0.000 0.840 25 Q CB -0.238 28.447 28.738 -0.088 0.000 0.898 25 Q HN 0.372 nan 8.270 nan 0.000 0.430 26 L N 0.140 121.276 121.223 -0.145 0.000 2.093 26 L HA -0.143 4.198 4.340 0.001 0.000 0.208 26 L C 2.431 179.234 176.870 -0.111 0.000 1.085 26 L CA 0.929 55.663 54.840 -0.178 0.000 0.755 26 L CB -0.524 41.400 42.059 -0.225 0.000 0.904 26 L HN 0.121 nan 8.230 nan 0.000 0.435 27 A N -0.472 122.301 122.820 -0.078 0.000 1.902 27 A HA -0.241 4.080 4.320 0.001 0.000 0.217 27 A C 2.215 179.780 177.584 -0.032 0.000 1.181 27 A CA 1.474 53.480 52.037 -0.051 0.000 0.623 27 A CB -0.411 18.556 19.000 -0.054 0.000 0.818 27 A HN 0.462 nan 8.150 nan 0.000 0.443 28 Q N -0.654 119.128 119.800 -0.030 0.000 2.084 28 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 28 Q C 2.454 178.462 176.000 0.015 0.000 0.978 28 Q CA 1.344 57.141 55.803 -0.010 0.000 0.844 28 Q CB -0.380 28.351 28.738 -0.012 0.000 0.898 28 Q HN 0.677 nan 8.270 nan 0.000 0.426 29 A N 1.063 123.896 122.820 0.023 0.000 1.877 29 A HA -0.178 4.142 4.320 0.001 0.000 0.216 29 A C 2.310 180.004 177.584 0.184 0.000 1.186 29 A CA 1.999 54.103 52.037 0.111 0.000 0.620 29 A CB -0.902 18.172 19.000 0.125 0.000 0.822 29 A HN 0.523 nan 8.150 nan 0.000 0.443 30 T N -4.627 109.971 114.554 0.075 0.000 3.054 30 T HA 0.370 4.721 4.350 0.001 0.000 0.259 30 T C 1.526 176.263 174.700 0.062 0.000 1.092 30 T CA 1.187 63.340 62.100 0.087 0.000 1.121 30 T CB -0.025 68.822 68.868 -0.034 0.000 0.912 30 T HN 1.750 nan 8.240 nan 0.000 0.489 31 G N 1.532 110.352 108.800 0.034 0.000 2.159 31 G HA2 -0.220 3.741 3.960 0.001 0.000 0.256 31 G HA3 -0.220 3.741 3.960 0.001 0.000 0.256 31 G C 0.012 174.925 174.900 0.021 0.000 0.977 31 G CA 0.075 45.188 45.100 0.022 0.000 0.652 31 G HN 0.608 nan 8.290 nan 0.000 0.531 32 K N 0.821 121.235 120.400 0.024 0.000 2.143 32 K HA 0.424 4.745 4.320 0.001 0.000 0.272 32 K C -2.513 174.102 176.600 0.025 0.000 1.001 32 K CA -1.919 54.407 56.287 0.064 0.000 0.915 32 K CB 1.282 33.827 32.500 0.074 0.000 1.047 32 K HN 0.010 nan 8.250 nan 0.000 0.458 33 P HA 0.013 nan 4.420 nan 0.000 0.266 33 P C -1.936 175.230 177.300 -0.224 0.000 1.195 33 P CA -0.905 62.074 63.100 -0.202 0.000 0.768 33 P CB 0.183 31.604 31.700 -0.466 0.000 0.838 34 P HA -0.243 nan 4.420 nan 0.000 0.217 34 P C 1.504 178.719 177.300 -0.141 0.000 1.148 34 P CA 1.444 64.472 63.100 -0.120 0.000 0.828 34 P CB -0.335 31.308 31.700 -0.095 0.000 0.783 35 Q N -1.424 118.225 119.800 -0.252 0.000 2.291 35 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 35 Q C 1.000 176.912 176.000 -0.147 0.000 0.976 35 Q CA 1.670 57.337 55.803 -0.226 0.000 0.875 35 Q CB -1.154 27.406 28.738 -0.298 0.000 0.927 35 Q HN 0.333 nan 8.270 nan 0.000 0.450 36 Y N 0.788 121.037 120.300 -0.085 0.000 2.482 36 Y HA 0.269 4.820 4.550 0.001 0.000 0.270 36 Y C 1.000 176.850 175.900 -0.084 0.000 1.152 36 Y CA -1.125 56.897 58.100 -0.131 0.000 1.292 36 Y CB 0.379 38.718 38.460 -0.203 0.000 1.070 36 Y HN -0.010 nan 8.280 nan 0.000 0.528 37 I N 1.315 121.928 120.570 0.071 0.000 2.416 37 I HA 0.330 4.501 4.170 0.001 0.000 0.288 37 I C 0.393 176.544 176.117 0.057 0.000 1.051 37 I CA -0.646 60.682 61.300 0.048 0.000 1.375 37 I CB 0.257 38.260 38.000 0.006 0.000 1.407 37 I HN -0.018 nan 8.210 nan 0.000 0.516 38 A N 7.174 130.041 122.820 0.077 0.000 2.331 38 A HA 0.742 5.063 4.320 0.001 0.000 0.320 38 A C -0.588 177.062 177.584 0.111 0.000 1.138 38 A CA -0.478 51.608 52.037 0.082 0.000 0.790 38 A CB 1.398 20.446 19.000 0.081 0.000 1.206 38 A HN 0.455 nan 8.150 nan 0.000 0.470 39 V N 2.706 122.682 119.914 0.105 0.000 2.680 39 V HA 0.494 4.614 4.120 0.001 0.000 0.309 39 V C -0.504 175.688 176.094 0.163 0.000 1.052 39 V CA -0.446 61.942 62.300 0.147 0.000 0.908 39 V CB 1.884 33.769 31.823 0.104 0.000 1.001 39 V HN 0.996 nan 8.190 nan 0.000 0.431 40 H N 2.662 121.741 119.070 0.014 0.000 2.934 40 H HA 0.699 5.255 4.556 0.001 0.000 0.340 40 H C -1.954 173.363 175.328 -0.018 0.000 1.008 40 H CA -0.533 55.511 56.048 -0.006 0.000 1.317 40 H CB 2.069 31.816 29.762 -0.025 0.000 1.670 40 H HN 0.463 nan 8.280 nan 0.000 0.516 41 V N 6.286 126.286 119.914 0.143 0.000 2.409 41 V HA 0.232 4.353 4.120 0.001 0.000 0.291 41 V C -0.386 175.703 176.094 -0.008 0.000 1.020 41 V CA -0.728 61.601 62.300 0.047 0.000 0.848 41 V CB 1.610 33.558 31.823 0.209 0.000 0.990 41 V HN 0.525 nan 8.190 nan 0.000 0.430 42 V N 7.435 127.281 119.914 -0.114 0.000 2.284 42 V HA 0.407 4.527 4.120 0.001 0.000 0.274 42 V C -2.090 173.985 176.094 -0.032 0.000 1.023 42 V CA -1.331 60.918 62.300 -0.085 0.000 0.808 42 V CB 1.284 33.002 31.823 -0.175 0.000 1.035 42 V HN 0.704 nan 8.190 nan 0.000 0.445 43 P HA 0.383 nan 4.420 nan 0.000 0.301 43 P C -0.298 177.003 177.300 0.001 0.000 1.309 43 P CA -0.147 62.954 63.100 0.001 0.000 0.782 43 P CB 0.924 32.629 31.700 0.008 0.000 1.282 44 D N -2.585 117.814 120.400 -0.002 0.000 2.911 44 D HA -0.116 4.524 4.640 0.001 0.000 0.227 44 D C -0.085 176.216 176.300 0.002 0.000 1.164 44 D CA 1.044 55.044 54.000 0.001 0.000 0.782 44 D CB -0.765 40.037 40.800 0.004 0.000 1.094 44 D HN 0.380 nan 8.370 nan 0.000 0.425 45 Q N 0.053 119.853 119.800 0.001 0.000 2.299 45 Q HA 0.360 4.700 4.340 0.001 0.000 0.246 45 Q C 0.697 176.702 176.000 0.008 0.000 0.935 45 Q CA -0.321 55.484 55.803 0.003 0.000 0.887 45 Q CB 1.234 29.972 28.738 -0.000 0.000 1.223 45 Q HN 0.374 nan 8.270 nan 0.000 0.439 46 L N 4.958 126.186 121.223 0.010 0.000 2.312 46 L HA 0.319 4.660 4.340 0.001 0.000 0.287 46 L C -0.418 176.463 176.870 0.019 0.000 1.091 46 L CA 0.106 54.953 54.840 0.013 0.000 0.846 46 L CB -0.187 41.878 42.059 0.011 0.000 1.219 46 L HN 0.621 nan 8.230 nan 0.000 0.439 47 M N 3.771 123.386 119.600 0.026 0.000 2.644 47 M HA 0.852 5.332 4.480 0.001 0.000 0.273 47 M C -1.617 174.715 176.300 0.052 0.000 1.253 47 M CA -0.775 54.549 55.300 0.040 0.000 0.852 47 M CB 2.286 34.916 32.600 0.051 0.000 1.708 47 M HN 0.300 nan 8.290 nan 0.000 0.471 48 A N 1.174 124.034 122.820 0.066 0.000 2.475 48 A HA 0.896 5.217 4.320 0.001 0.000 0.301 48 A C -2.274 175.390 177.584 0.132 0.000 1.059 48 A CA -0.565 51.523 52.037 0.084 0.000 0.710 48 A CB 1.838 20.868 19.000 0.051 0.000 1.288 48 A HN 0.879 nan 8.150 nan 0.000 0.408 49 F N 1.517 121.457 119.950 -0.017 0.000 2.539 49 F HA 0.526 5.053 4.527 0.001 0.000 0.328 49 F C 1.054 176.838 175.800 -0.027 0.000 1.148 49 F CA 0.748 58.727 58.000 -0.034 0.000 0.940 49 F CB 1.833 40.777 39.000 -0.093 0.000 1.194 49 F HN 1.417 nan 8.300 nan 0.000 0.438 50 G N 3.227 112.080 108.800 0.087 0.000 2.179 50 G HA2 -0.059 3.902 3.960 0.001 0.000 0.257 50 G HA3 -0.059 3.902 3.960 0.001 0.000 0.257 50 G C 1.050 175.996 174.900 0.076 0.000 1.010 50 G CA 0.489 45.651 45.100 0.103 0.000 0.736 50 G HN 2.141 nan 8.290 nan 0.000 0.513 51 G N -1.956 106.879 108.800 0.058 0.000 2.176 51 G HA2 0.046 4.006 3.960 0.001 0.000 0.253 51 G HA3 0.046 4.006 3.960 0.001 0.000 0.253 51 G C 0.522 175.451 174.900 0.049 0.000 0.979 51 G CA 1.420 46.545 45.100 0.043 0.000 0.641 51 G HN 2.222 nan 8.290 nan 0.000 0.530 52 S N -0.676 115.067 115.700 0.072 0.000 2.549 52 S HA 0.701 5.172 4.470 0.001 0.000 0.297 52 S C 1.230 175.863 174.600 0.055 0.000 1.115 52 S CA 0.627 58.860 58.200 0.055 0.000 1.059 52 S CB 1.725 64.955 63.200 0.050 0.000 1.046 52 S HN 0.483 nan 8.310 nan 0.000 0.506 53 S N 2.430 118.149 115.700 0.032 0.000 2.575 53 S HA 0.172 4.642 4.470 0.001 0.000 0.215 53 S C 0.356 174.962 174.600 0.010 0.000 0.966 53 S CA -0.282 57.932 58.200 0.024 0.000 0.911 53 S CB -0.101 63.108 63.200 0.015 0.000 0.780 53 S HN 0.682 nan 8.310 nan 0.000 0.514 54 E N 2.526 122.726 120.200 0.000 0.000 2.425 54 E HA 0.125 4.475 4.350 0.001 0.000 0.258 54 E C -2.519 174.060 176.600 -0.035 0.000 1.151 54 E CA -1.978 54.408 56.400 -0.023 0.000 0.958 54 E CB -0.384 29.293 29.700 -0.037 0.000 0.968 54 E HN 0.059 nan 8.360 nan 0.000 0.451 55 P HA -0.071 nan 4.420 nan 0.000 0.262 55 P C -0.560 176.684 177.300 -0.092 0.000 1.182 55 P CA 0.379 63.444 63.100 -0.058 0.000 0.761 55 P CB 0.304 31.967 31.700 -0.063 0.000 0.795 56 C N 1.261 120.520 119.300 -0.069 0.000 3.318 56 C HA 0.945 5.406 4.460 0.001 0.000 0.322 56 C C -1.144 173.833 174.990 -0.023 0.000 1.398 56 C CA -1.079 57.878 59.018 -0.102 0.000 1.339 56 C CB 1.214 28.924 27.740 -0.051 0.000 1.668 56 C HN 0.644 nan 8.230 nan 0.000 0.462 57 A N 1.042 123.861 122.820 -0.001 0.000 2.455 57 A HA 0.830 5.151 4.320 0.001 0.000 0.300 57 A C -1.464 176.191 177.584 0.119 0.000 1.040 57 A CA -0.458 51.609 52.037 0.051 0.000 0.697 57 A CB 1.015 20.044 19.000 0.049 0.000 1.265 57 A HN 1.078 nan 8.150 nan 0.000 0.407 58 L N 1.948 123.233 121.223 0.103 0.000 2.319 58 L HA 0.549 4.890 4.340 0.001 0.000 0.281 58 L C -0.726 176.164 176.870 0.033 0.000 1.005 58 L CA -0.482 54.437 54.840 0.132 0.000 0.828 58 L CB 1.325 43.457 42.059 0.122 0.000 1.227 58 L HN 0.823 nan 8.230 nan 0.000 0.415 59 C N 0.915 120.234 119.300 0.030 0.000 2.973 59 C HA 0.924 5.384 4.460 0.001 0.000 0.329 59 C C 0.075 175.020 174.990 -0.074 0.000 1.327 59 C CA -0.802 58.157 59.018 -0.098 0.000 1.632 59 C CB 1.973 29.664 27.740 -0.082 0.000 2.098 59 C HN 0.845 nan 8.230 nan 0.000 0.469 60 S N 0.107 115.732 115.700 -0.125 0.000 2.537 60 S HA 0.760 5.231 4.470 0.001 0.000 0.270 60 S C -1.641 173.023 174.600 0.106 0.000 1.142 60 S CA -0.540 57.660 58.200 0.001 0.000 0.870 60 S CB 1.456 64.771 63.200 0.191 0.000 1.112 60 S HN 0.929 nan 8.310 nan 0.000 0.466 61 L N 2.155 123.441 121.223 0.104 0.000 2.406 61 L HA 0.682 5.022 4.340 0.001 0.000 0.272 61 L C -1.674 175.323 176.870 0.212 0.000 0.980 61 L CA -0.109 54.891 54.840 0.266 0.000 0.831 61 L CB 1.325 43.541 42.059 0.261 0.000 1.253 61 L HN 0.971 nan 8.230 nan 0.000 0.406 62 H N 2.524 121.738 119.070 0.240 0.000 2.457 62 H HA 0.847 5.404 4.556 0.001 0.000 0.335 62 H C -0.714 174.691 175.328 0.129 0.000 1.115 62 H CA -0.267 55.913 56.048 0.218 0.000 1.219 62 H CB 1.898 31.736 29.762 0.127 0.000 1.471 62 H HN 0.595 nan 8.280 nan 0.000 0.491 63 S N 2.177 118.006 115.700 0.215 0.000 2.535 63 S HA 0.366 4.836 4.470 0.001 0.000 0.272 63 S C -1.189 173.447 174.600 0.059 0.000 1.149 63 S CA -0.772 57.485 58.200 0.095 0.000 0.888 63 S CB 0.674 63.915 63.200 0.067 0.000 1.110 63 S HN 0.553 nan 8.310 nan 0.000 0.463 64 I N 4.506 125.059 120.570 -0.029 0.000 2.294 64 I HA 0.496 4.667 4.170 0.001 0.000 0.295 64 I C 1.089 177.182 176.117 -0.039 0.000 1.098 64 I CA 0.780 62.053 61.300 -0.045 0.000 1.277 64 I CB -0.138 37.774 38.000 -0.147 0.000 1.434 64 I HN 1.030 nan 8.210 nan 0.000 0.498 65 G N 5.603 114.407 108.800 0.006 0.000 2.782 65 G HA2 -0.218 3.743 3.960 0.001 0.000 0.228 65 G HA3 -0.218 3.743 3.960 0.001 0.000 0.228 65 G C 0.247 175.168 174.900 0.035 0.000 1.372 65 G CA -0.638 44.468 45.100 0.010 0.000 0.862 65 G HN 0.589 nan 8.290 nan 0.000 0.547 66 K N -2.242 118.182 120.400 0.040 0.000 3.281 66 K HA -0.164 4.157 4.320 0.001 0.000 0.295 66 K C 0.336 177.026 176.600 0.151 0.000 1.233 66 K CA 1.669 58.008 56.287 0.087 0.000 0.866 66 K CB -1.660 30.906 32.500 0.111 0.000 1.265 66 K HN 0.958 nan 8.250 nan 0.000 0.482 67 I N 0.284 120.902 120.570 0.080 0.000 2.436 67 I HA 0.668 4.838 4.170 0.001 0.000 0.289 67 I C 0.900 176.996 176.117 -0.035 0.000 1.010 67 I CA -0.176 61.161 61.300 0.061 0.000 1.098 67 I CB 1.750 39.802 38.000 0.087 0.000 1.266 67 I HN 0.250 nan 8.210 nan 0.000 0.434 68 G N 3.022 111.749 108.800 -0.122 0.000 2.441 68 G HA2 0.431 4.392 3.960 0.001 0.000 0.294 68 G HA3 0.431 4.392 3.960 0.001 0.000 0.294 68 G C 0.429 175.222 174.900 -0.179 0.000 1.393 68 G CA -0.055 44.971 45.100 -0.124 0.000 0.796 68 G HN 0.672 nan 8.290 nan 0.000 0.494 69 G N 0.173 108.894 108.800 -0.133 0.000 2.545 69 G HA2 0.100 4.061 3.960 0.001 0.000 0.217 69 G HA3 0.100 4.061 3.960 0.001 0.000 0.217 69 G C 2.057 176.854 174.900 -0.171 0.000 1.218 69 G CA 2.726 47.747 45.100 -0.131 0.000 0.787 69 G HN 1.601 nan 8.290 nan 0.000 0.571 70 A N 0.110 122.831 122.820 -0.165 0.000 1.877 70 A HA -0.071 4.250 4.320 0.001 0.000 0.216 70 A C 2.383 179.792 177.584 -0.292 0.000 1.186 70 A CA 2.061 53.988 52.037 -0.182 0.000 0.620 70 A CB -0.543 18.372 19.000 -0.142 0.000 0.822 70 A HN 0.478 nan 8.150 nan 0.000 0.443 71 Q N -0.265 119.312 119.800 -0.371 0.000 2.096 71 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 71 Q C 1.861 177.247 176.000 -1.024 0.000 0.982 71 Q CA 1.619 57.013 55.803 -0.680 0.000 0.850 71 Q CB -0.252 28.138 28.738 -0.580 0.000 0.901 71 Q HN 0.639 nan 8.270 nan 0.000 0.422 72 N N 0.351 118.622 118.700 -0.714 0.000 2.166 72 N HA -0.115 4.625 4.740 0.001 0.000 0.186 72 N C 1.489 176.749 175.510 -0.417 0.000 1.019 72 N CA 1.018 53.606 53.050 -0.771 0.000 0.856 72 N CB -0.143 37.876 38.487 -0.780 0.000 0.993 72 N HN 0.200 nan 8.380 nan 0.000 0.426 73 R N 0.439 120.768 120.500 -0.285 0.000 2.075 73 R HA -0.028 4.313 4.340 0.001 0.000 0.232 73 R C 2.256 178.491 176.300 -0.110 0.000 1.126 73 R CA 1.548 57.568 56.100 -0.133 0.000 0.963 73 R CB -0.274 29.963 30.300 -0.105 0.000 0.858 73 R HN 0.373 nan 8.270 nan 0.000 0.435 74 S N -0.124 115.454 115.700 -0.203 0.000 2.406 74 S HA -0.124 4.347 4.470 0.001 0.000 0.228 74 S C 1.942 176.540 174.600 -0.003 0.000 1.020 74 S CA 0.721 58.846 58.200 -0.125 0.000 0.965 74 S CB -0.647 62.454 63.200 -0.164 0.000 0.798 74 S HN 0.401 nan 8.310 nan 0.000 0.488 75 Y N 2.356 122.628 120.300 -0.048 0.000 2.181 75 Y HA -0.127 4.424 4.550 0.001 0.000 0.288 75 Y C 3.141 179.095 175.900 0.090 0.000 1.146 75 Y CA 0.798 58.905 58.100 0.011 0.000 1.164 75 Y CB -0.437 38.049 38.460 0.045 0.000 0.982 75 Y HN 0.288 nan 8.280 nan 0.000 0.515 76 S N 0.177 116.048 115.700 0.285 0.000 2.368 76 S HA -0.180 4.291 4.470 0.001 0.000 0.225 76 S C 1.767 176.453 174.600 0.143 0.000 1.030 76 S CA 1.310 59.658 58.200 0.247 0.000 0.999 76 S CB -0.229 63.107 63.200 0.228 0.000 0.844 76 S HN 0.383 nan 8.310 nan 0.000 0.459 77 K N 0.657 121.113 120.400 0.093 0.000 2.026 77 K HA -0.038 4.283 4.320 0.001 0.000 0.208 77 K C 2.133 178.770 176.600 0.062 0.000 1.048 77 K CA 1.042 57.365 56.287 0.060 0.000 0.929 77 K CB -0.365 32.154 32.500 0.031 0.000 0.713 77 K HN 0.174 nan 8.250 nan 0.000 0.439 78 L N 0.992 122.258 121.223 0.071 0.000 1.994 78 L HA -0.184 4.157 4.340 0.001 0.000 0.208 78 L C 1.871 178.765 176.870 0.040 0.000 1.071 78 L CA 1.618 56.488 54.840 0.050 0.000 0.745 78 L CB -0.432 41.658 42.059 0.053 0.000 0.892 78 L HN 0.050 nan 8.230 nan 0.000 0.431 79 L N -0.683 120.569 121.223 0.047 0.000 2.027 79 L HA -0.208 4.133 4.340 0.001 0.000 0.206 79 L C 2.679 179.614 176.870 0.109 0.000 1.074 79 L CA 1.627 56.493 54.840 0.043 0.000 0.745 79 L CB -1.622 40.468 42.059 0.051 0.000 0.898 79 L HN 0.411 nan 8.230 nan 0.000 0.433 80 C N -0.607 118.757 119.300 0.107 0.000 2.425 80 C HA -0.063 4.398 4.460 0.001 0.000 0.277 80 C C 2.832 177.863 174.990 0.067 0.000 1.280 80 C CA 0.532 59.601 59.018 0.086 0.000 1.744 80 C CB -1.585 26.196 27.740 0.068 0.000 1.989 80 C HN 0.691 nan 8.230 nan 0.000 0.491 81 G N 0.519 109.357 108.800 0.062 0.000 2.421 81 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 81 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 81 G C 1.552 176.494 174.900 0.069 0.000 1.171 81 G CA 0.678 45.809 45.100 0.051 0.000 0.775 81 G HN 0.516 nan 8.290 nan 0.000 0.543 82 L N -0.118 121.165 121.223 0.100 0.000 2.017 82 L HA 0.010 4.350 4.340 0.001 0.000 0.208 82 L C 2.921 179.911 176.870 0.200 0.000 1.073 82 L CA 0.582 55.523 54.840 0.170 0.000 0.745 82 L CB -0.395 41.780 42.059 0.194 0.000 0.894 82 L HN 0.174 nan 8.230 nan 0.000 0.432 83 L N -0.585 120.750 121.223 0.186 0.000 2.083 83 L HA -0.185 4.155 4.340 0.001 0.000 0.209 83 L C 2.855 179.742 176.870 0.029 0.000 1.083 83 L CA 1.074 55.994 54.840 0.132 0.000 0.752 83 L CB -0.743 41.401 42.059 0.141 0.000 0.899 83 L HN 0.246 nan 8.230 nan 0.000 0.433 84 A N -0.212 122.624 122.820 0.028 0.000 1.855 84 A HA -0.243 4.077 4.320 0.001 0.000 0.215 84 A C 2.305 179.882 177.584 -0.012 0.000 1.191 84 A CA 1.795 53.829 52.037 -0.005 0.000 0.613 84 A CB -0.509 18.491 19.000 -0.001 0.000 0.829 84 A HN 0.438 nan 8.150 nan 0.000 0.442 85 E N -0.531 119.675 120.200 0.009 0.000 2.072 85 E HA -0.177 4.173 4.350 0.001 0.000 0.191 85 E C 2.232 178.819 176.600 -0.022 0.000 0.985 85 E CA 0.967 57.368 56.400 0.003 0.000 0.801 85 E CB -0.039 29.676 29.700 0.026 0.000 0.750 85 E HN 0.521 nan 8.360 nan 0.000 0.452 86 R N -0.481 119.997 120.500 -0.037 0.000 2.112 86 R HA 0.021 4.362 4.340 0.001 0.000 0.216 86 R C 1.837 177.993 176.300 -0.239 0.000 1.080 86 R CA 0.430 56.446 56.100 -0.139 0.000 0.996 86 R CB -0.009 30.174 30.300 -0.195 0.000 0.902 86 R HN 0.180 nan 8.270 nan 0.000 0.449 87 L N 0.364 121.451 121.223 -0.227 0.000 2.640 87 L HA 0.251 4.592 4.340 0.001 0.000 0.230 87 L C 0.291 177.091 176.870 -0.116 0.000 1.123 87 L CA 0.432 55.146 54.840 -0.209 0.000 0.900 87 L CB -0.178 41.747 42.059 -0.223 0.000 1.146 87 L HN 0.109 nan 8.230 nan 0.000 0.484 88 R N -0.292 120.156 120.500 -0.086 0.000 3.531 88 R HA -0.178 4.163 4.340 0.001 0.000 0.280 88 R C -0.257 176.005 176.300 -0.063 0.000 1.130 88 R CA 0.397 56.459 56.100 -0.063 0.000 0.757 88 R CB -2.367 27.898 30.300 -0.060 0.000 1.218 88 R HN 0.228 nan 8.270 nan 0.000 0.454 89 I N 0.369 120.902 120.570 -0.063 0.000 2.336 89 I HA 0.114 4.285 4.170 0.001 0.000 0.292 89 I C 1.027 177.095 176.117 -0.081 0.000 0.991 89 I CA -0.391 60.864 61.300 -0.075 0.000 1.227 89 I CB 1.796 39.756 38.000 -0.067 0.000 1.366 89 I HN 0.052 nan 8.210 nan 0.000 0.466 90 S N 7.122 122.756 115.700 -0.109 0.000 2.537 90 S HA 0.147 4.618 4.470 0.001 0.000 0.286 90 S C -1.467 173.050 174.600 -0.138 0.000 1.299 90 S CA -0.997 57.135 58.200 -0.113 0.000 1.067 90 S CB 0.826 63.949 63.200 -0.129 0.000 0.864 90 S HN 0.373 nan 8.310 nan 0.000 0.494 91 P HA -0.117 nan 4.420 nan 0.000 0.218 91 P C 0.657 177.882 177.300 -0.125 0.000 1.146 91 P CA 1.048 64.103 63.100 -0.075 0.000 0.813 91 P CB -0.029 31.653 31.700 -0.029 0.000 0.778 92 D N -1.490 118.811 120.400 -0.165 0.000 2.336 92 D HA -0.072 4.568 4.640 0.001 0.000 0.229 92 D C 0.972 176.959 176.300 -0.522 0.000 1.061 92 D CA 0.359 54.236 54.000 -0.206 0.000 0.875 92 D CB -0.486 40.245 40.800 -0.115 0.000 0.904 92 D HN 0.176 nan 8.370 nan 0.000 0.525 93 R N 0.048 120.139 120.500 -0.682 0.000 2.652 93 R HA 0.324 4.664 4.340 0.001 0.000 0.372 93 R C -0.817 174.886 176.300 -0.995 0.000 1.104 93 R CA -0.230 55.063 56.100 -1.344 0.000 1.072 93 R CB 1.489 31.314 30.300 -0.792 0.000 1.367 93 R HN -0.014 nan 8.270 nan 0.000 0.577 94 V N 0.846 120.427 119.914 -0.555 0.000 2.588 94 V HA 0.392 4.513 4.120 0.001 0.000 0.304 94 V C -0.848 175.290 176.094 0.073 0.000 1.042 94 V CA -0.788 61.435 62.300 -0.129 0.000 0.877 94 V CB 2.008 33.818 31.823 -0.021 0.000 0.996 94 V HN 0.182 nan 8.190 nan 0.000 0.425 95 Y N 4.443 124.895 120.300 0.254 0.000 2.409 95 Y HA 0.702 5.252 4.550 0.001 0.000 0.343 95 Y C -0.186 175.757 175.900 0.072 0.000 0.973 95 Y CA -0.982 57.229 58.100 0.185 0.000 1.064 95 Y CB 2.353 40.916 38.460 0.170 0.000 1.207 95 Y HN 0.468 nan 8.280 nan 0.000 0.452 96 I N 3.492 124.170 120.570 0.179 0.000 2.478 96 I HA 0.248 4.419 4.170 0.001 0.000 0.287 96 I C -1.116 174.817 176.117 -0.305 0.000 1.042 96 I CA -0.518 60.738 61.300 -0.073 0.000 1.067 96 I CB 1.785 39.705 38.000 -0.134 0.000 1.233 96 I HN 0.601 nan 8.210 nan 0.000 0.431 97 N N 5.187 123.697 118.700 -0.317 0.000 2.438 97 N HA 0.441 5.182 4.740 0.001 0.000 0.282 97 N C -1.475 173.614 175.510 -0.701 0.000 1.037 97 N CA -0.464 52.325 53.050 -0.436 0.000 0.942 97 N CB 1.011 39.334 38.487 -0.275 0.000 1.136 97 N HN 0.390 nan 8.380 nan 0.000 0.481 98 Y N 1.736 121.770 120.300 -0.444 0.000 2.360 98 Y HA 0.364 4.915 4.550 0.001 0.000 0.337 98 Y C -0.756 174.747 175.900 -0.661 0.000 1.039 98 Y CA -0.587 57.305 58.100 -0.348 0.000 1.109 98 Y CB 0.926 39.320 38.460 -0.110 0.000 1.201 98 Y HN 0.437 nan 8.280 nan 0.000 0.458 99 Y N 1.338 121.628 120.300 -0.016 0.000 2.329 99 Y HA 0.198 4.749 4.550 0.001 0.000 0.328 99 Y C -0.603 175.316 175.900 0.031 0.000 0.992 99 Y CA -1.414 56.647 58.100 -0.065 0.000 1.151 99 Y CB 1.385 39.667 38.460 -0.297 0.000 1.150 99 Y HN 0.507 nan 8.280 nan 0.000 0.450 100 D N 4.490 124.991 120.400 0.168 0.000 2.422 100 D HA 0.168 4.809 4.640 0.001 0.000 0.227 100 D C -0.432 175.951 176.300 0.140 0.000 1.190 100 D CA -0.132 53.945 54.000 0.128 0.000 0.905 100 D CB 0.495 41.342 40.800 0.079 0.000 1.034 100 D HN 0.323 nan 8.370 nan 0.000 0.507 101 M N 2.570 122.260 119.600 0.150 0.000 2.235 101 M HA 0.145 4.626 4.480 0.001 0.000 0.351 101 M C 0.600 176.954 176.300 0.089 0.000 1.178 101 M CA -0.389 54.993 55.300 0.137 0.000 1.143 101 M CB 0.611 33.305 32.600 0.157 0.000 1.530 101 M HN 0.309 nan 8.290 nan 0.000 0.461 102 N N 1.390 120.140 118.700 0.085 0.000 2.520 102 N HA 0.207 4.947 4.740 0.001 0.000 0.273 102 N C 0.584 176.141 175.510 0.079 0.000 1.155 102 N CA 0.230 53.320 53.050 0.067 0.000 0.967 102 N CB 1.357 39.881 38.487 0.062 0.000 1.092 102 N HN 0.713 nan 8.380 nan 0.000 0.457 103 A N 3.945 126.808 122.820 0.073 0.000 1.986 103 A HA -0.137 4.184 4.320 0.001 0.000 0.220 103 A C 1.974 179.647 177.584 0.149 0.000 1.171 103 A CA 2.019 54.128 52.037 0.119 0.000 0.640 103 A CB -0.739 18.322 19.000 0.101 0.000 0.811 103 A HN 0.797 nan 8.150 nan 0.000 0.451 104 A N -0.595 122.284 122.820 0.098 0.000 2.168 104 A HA -0.043 4.278 4.320 0.001 0.000 0.215 104 A C 1.382 179.010 177.584 0.073 0.000 1.152 104 A CA 1.197 53.281 52.037 0.079 0.000 0.716 104 A CB -0.305 18.728 19.000 0.055 0.000 0.794 104 A HN 0.487 nan 8.150 nan 0.000 0.465 105 N N -0.353 118.398 118.700 0.084 0.000 2.251 105 N HA 0.191 4.932 4.740 0.001 0.000 0.217 105 N C -0.845 174.719 175.510 0.090 0.000 1.124 105 N CA 0.305 53.399 53.050 0.073 0.000 0.843 105 N CB 1.088 39.615 38.487 0.066 0.000 1.024 105 N HN 0.136 nan 8.380 nan 0.000 0.501 106 V N 0.308 120.305 119.914 0.138 0.000 2.380 106 V HA 0.559 4.679 4.120 0.001 0.000 0.286 106 V C 0.592 176.784 176.094 0.164 0.000 1.015 106 V CA -1.161 61.252 62.300 0.189 0.000 0.834 106 V CB 1.356 33.367 31.823 0.314 0.000 1.009 106 V HN 0.101 nan 8.190 nan 0.000 0.428 107 G N 3.128 111.982 108.800 0.090 0.000 2.395 107 G HA2 0.523 4.484 3.960 0.001 0.000 0.283 107 G HA3 0.523 4.484 3.960 0.001 0.000 0.283 107 G C -1.457 173.489 174.900 0.077 0.000 1.178 107 G CA -0.305 44.811 45.100 0.026 0.000 0.837 107 G HN 0.814 nan 8.290 nan 0.000 0.518 108 W N 2.427 123.561 121.300 -0.276 0.000 3.707 108 W HA 0.386 5.046 4.660 0.001 0.000 0.294 108 W C -0.067 176.298 176.519 -0.256 0.000 1.248 108 W CA -0.934 56.244 57.345 -0.279 0.000 1.217 108 W CB 0.577 29.738 29.460 -0.498 0.000 1.306 108 W HN 0.797 nan 8.180 nan 0.000 0.532 109 N N 4.908 122.983 118.700 -1.041 0.000 2.686 109 N HA -0.342 4.398 4.740 0.001 0.000 0.261 109 N C 0.216 175.392 175.510 -0.556 0.000 1.001 109 N CA 1.693 54.121 53.050 -1.036 0.000 0.764 109 N CB -0.860 36.465 38.487 -1.937 0.000 0.898 109 N HN 0.895 nan 8.380 nan 0.000 0.544 110 N N -1.553 116.940 118.700 -0.345 0.000 2.863 110 N HA -0.220 4.521 4.740 0.001 0.000 0.245 110 N C -0.487 174.918 175.510 -0.175 0.000 1.001 110 N CA 1.372 54.291 53.050 -0.218 0.000 0.901 110 N CB -0.861 37.510 38.487 -0.194 0.000 1.124 110 N HN 0.561 nan 8.380 nan 0.000 0.582 111 S N -2.240 113.344 115.700 -0.193 0.000 2.929 111 S HA 0.764 5.235 4.470 0.001 0.000 0.311 111 S C -0.939 173.583 174.600 -0.130 0.000 1.213 111 S CA 0.054 58.175 58.200 -0.132 0.000 0.908 111 S CB 1.134 64.264 63.200 -0.117 0.000 1.287 111 S HN 0.299 nan 8.310 nan 0.000 0.594 112 T N -0.985 113.509 114.554 -0.099 0.000 2.888 112 T HA 0.622 4.972 4.350 0.001 0.000 0.288 112 T C 0.074 174.715 174.700 -0.098 0.000 1.063 112 T CA -0.524 61.522 62.100 -0.089 0.000 1.010 112 T CB 0.641 69.513 68.868 0.007 0.000 1.214 112 T HN 0.389 nan 8.240 nan 0.000 0.533 113 F N 0.887 120.886 119.950 0.081 0.000 2.802 113 F HA 0.405 4.933 4.527 0.001 0.000 0.300 113 F C 1.897 177.711 175.800 0.023 0.000 1.168 113 F CA -0.073 57.953 58.000 0.043 0.000 1.433 113 F CB -0.285 38.700 39.000 -0.025 0.000 1.115 113 F HN 0.770 nan 8.300 nan 0.000 0.582 114 A N 0.000 122.919 122.820 0.165 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.100 52.037 0.106 0.000 0.836 114 A CB 0.000 19.045 19.000 0.075 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486