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_A 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 0.000 177.348 177.300 0.081 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.705 31.700 0.009 0.000 0.726 2 M N 1.994 121.680 119.600 0.144 0.000 2.197 2 M HA 0.645 5.125 4.480 0.001 0.000 0.301 2 M C -1.988 174.477 176.300 0.275 0.000 0.987 2 M CA -0.646 54.753 55.300 0.165 0.000 0.921 2 M CB 1.451 34.104 32.600 0.088 0.000 1.569 2 M HN 0.412 nan 8.290 nan 0.000 0.431 3 F N 6.823 126.817 119.950 0.073 0.000 2.493 3 F HA 0.674 5.202 4.527 0.001 0.000 0.329 3 F C -1.575 174.270 175.800 0.075 0.000 1.126 3 F CA -0.895 57.142 58.000 0.061 0.000 0.937 3 F CB 1.046 40.044 39.000 -0.004 0.000 1.146 3 F HN 0.368 nan 8.300 nan 0.000 0.442 4 I N 6.856 127.050 120.570 -0.627 0.000 2.509 4 I HA 0.517 4.688 4.170 0.001 0.000 0.293 4 I C -0.967 174.680 176.117 -0.784 0.000 1.020 4 I CA -1.082 59.915 61.300 -0.506 0.000 1.088 4 I CB 1.486 39.351 38.000 -0.226 0.000 1.267 4 I HN 0.277 nan 8.210 nan 0.000 0.430 5 V N 5.214 124.816 119.914 -0.521 0.000 2.483 5 V HA 0.422 4.542 4.120 0.001 0.000 0.297 5 V C -0.427 175.556 176.094 -0.186 0.000 1.027 5 V CA -0.715 61.396 62.300 -0.315 0.000 0.855 5 V CB 1.827 33.598 31.823 -0.087 0.000 0.995 5 V HN 0.704 nan 8.190 nan 0.000 0.424 6 N N 1.967 120.593 118.700 -0.123 0.000 2.392 6 N HA 0.741 5.481 4.740 0.001 0.000 0.283 6 N C -0.564 174.933 175.510 -0.021 0.000 1.003 6 N CA -0.268 52.733 53.050 -0.082 0.000 0.892 6 N CB 2.091 40.538 38.487 -0.068 0.000 1.193 6 N HN 0.753 nan 8.380 nan 0.000 0.487 7 T N -0.006 114.540 114.554 -0.012 0.000 2.868 7 T HA 0.257 4.607 4.350 0.001 0.000 0.306 7 T C -0.115 174.586 174.700 0.001 0.000 1.224 7 T CA -0.773 61.330 62.100 0.004 0.000 1.012 7 T CB 0.689 69.561 68.868 0.006 0.000 1.221 7 T HN 0.610 nan 8.240 nan 0.000 0.499 8 N N 1.832 120.534 118.700 0.003 0.000 2.412 8 N HA 0.055 4.795 4.740 0.001 0.000 0.184 8 N C 0.526 176.031 175.510 -0.009 0.000 1.101 8 N CA 0.029 53.079 53.050 0.001 0.000 0.881 8 N CB -0.372 38.120 38.487 0.008 0.000 0.969 8 N HN 0.311 nan 8.380 nan 0.000 0.459 9 V N 2.553 122.457 119.914 -0.018 0.000 2.673 9 V HA 0.089 4.209 4.120 0.001 0.000 0.303 9 V C -1.900 174.180 176.094 -0.023 0.000 1.046 9 V CA -0.919 61.363 62.300 -0.029 0.000 1.126 9 V CB 0.536 32.330 31.823 -0.048 0.000 0.934 9 V HN 0.152 nan 8.190 nan 0.000 0.487 10 P HA 0.126 nan 4.420 nan 0.000 0.270 10 P C 0.489 177.779 177.300 -0.016 0.000 1.223 10 P CA -0.392 62.698 63.100 -0.015 0.000 0.785 10 P CB 0.517 32.208 31.700 -0.015 0.000 0.923 11 R N 3.432 123.930 120.500 -0.004 0.000 2.103 11 R HA -0.183 4.158 4.340 0.001 0.000 0.242 11 R C 1.847 178.145 176.300 -0.003 0.000 1.142 11 R CA 2.403 58.505 56.100 0.004 0.000 0.960 11 R CB -1.709 28.599 30.300 0.014 0.000 0.858 11 R HN 0.502 nan 8.270 nan 0.000 0.439 12 A N -0.725 122.091 122.820 -0.007 0.000 2.125 12 A HA -0.045 4.276 4.320 0.001 0.000 0.219 12 A C 1.885 179.454 177.584 -0.025 0.000 1.156 12 A CA 1.641 53.671 52.037 -0.011 0.000 0.671 12 A CB -0.352 18.643 19.000 -0.009 0.000 0.794 12 A HN 0.410 nan 8.150 nan 0.000 0.459 13 S N -0.657 115.019 115.700 -0.040 0.000 2.593 13 S HA 0.174 4.645 4.470 0.001 0.000 0.217 13 S C 0.294 174.829 174.600 -0.110 0.000 0.966 13 S CA -0.099 58.061 58.200 -0.066 0.000 0.914 13 S CB 0.070 63.230 63.200 -0.067 0.000 0.776 13 S HN 0.214 nan 8.310 nan 0.000 0.523 14 V N 4.350 124.210 119.914 -0.091 0.000 2.368 14 V HA 0.252 4.372 4.120 0.001 0.000 0.266 14 V C -2.300 173.751 176.094 -0.073 0.000 1.045 14 V CA -2.123 60.097 62.300 -0.133 0.000 0.899 14 V CB 0.329 32.136 31.823 -0.027 0.000 1.006 14 V HN 0.121 nan 8.190 nan 0.000 0.470 15 P HA 0.060 nan 4.420 nan 0.000 0.266 15 P C 0.485 177.831 177.300 0.077 0.000 1.193 15 P CA 0.030 63.123 63.100 -0.011 0.000 0.770 15 P CB 0.684 32.376 31.700 -0.012 0.000 0.836 16 D N 1.649 122.088 120.400 0.065 0.000 2.149 16 D HA -0.092 4.548 4.640 0.001 0.000 0.198 16 D C 1.842 178.205 176.300 0.106 0.000 0.990 16 D CA 1.662 55.709 54.000 0.078 0.000 0.839 16 D CB -0.351 40.480 40.800 0.051 0.000 0.948 16 D HN 0.541 nan 8.370 nan 0.000 0.460 17 G N -1.458 107.412 108.800 0.116 0.000 3.371 17 G HA2 -0.058 3.902 3.960 0.001 0.000 0.248 17 G HA3 -0.058 3.902 3.960 0.001 0.000 0.248 17 G C 0.841 175.845 174.900 0.173 0.000 1.161 17 G CA -0.431 44.738 45.100 0.115 0.000 0.796 17 G HN 0.115 nan 8.290 nan 0.000 0.539 18 F N 1.107 121.078 119.950 0.035 0.000 2.095 18 F HA -0.047 4.480 4.527 0.001 0.000 0.298 18 F C 2.193 178.028 175.800 0.059 0.000 1.104 18 F CA 0.991 59.018 58.000 0.045 0.000 1.232 18 F CB -0.039 38.991 39.000 0.050 0.000 0.987 18 F HN 0.118 nan 8.300 nan 0.000 0.475 19 L N -0.494 120.742 121.223 0.022 0.000 2.083 19 L HA -0.180 4.160 4.340 0.001 0.000 0.209 19 L C 2.583 179.411 176.870 -0.070 0.000 1.083 19 L CA 1.735 56.533 54.840 -0.069 0.000 0.752 19 L CB -1.374 40.702 42.059 0.030 0.000 0.899 19 L HN 0.023 nan 8.230 nan 0.000 0.433 20 S N -1.057 114.632 115.700 -0.017 0.000 2.368 20 S HA -0.212 4.258 4.470 0.001 0.000 0.224 20 S C 1.947 176.522 174.600 -0.041 0.000 1.029 20 S CA 1.233 59.423 58.200 -0.017 0.000 0.988 20 S CB -0.160 63.046 63.200 0.010 0.000 0.838 20 S HN 0.499 nan 8.310 nan 0.000 0.462 21 E N 1.005 121.181 120.200 -0.039 0.000 2.077 21 E HA -0.122 4.229 4.350 0.001 0.000 0.193 21 E C 1.989 178.518 176.600 -0.119 0.000 0.989 21 E CA 0.867 57.240 56.400 -0.045 0.000 0.800 21 E CB -0.159 29.555 29.700 0.023 0.000 0.746 21 E HN 0.401 nan 8.360 nan 0.000 0.452 22 L N 0.418 121.499 121.223 -0.236 0.000 2.042 22 L HA -0.199 4.142 4.340 0.001 0.000 0.210 22 L C 2.668 179.437 176.870 -0.168 0.000 1.076 22 L CA 1.668 56.346 54.840 -0.271 0.000 0.749 22 L CB -0.576 41.267 42.059 -0.360 0.000 0.893 22 L HN 0.242 nan 8.230 nan 0.000 0.432 23 T N -1.169 113.318 114.554 -0.111 0.000 2.652 23 T HA -0.223 4.127 4.350 0.001 0.000 0.267 23 T C 1.907 176.563 174.700 -0.074 0.000 1.039 23 T CA 1.211 63.268 62.100 -0.071 0.000 1.153 23 T CB -0.160 68.682 68.868 -0.042 0.000 0.863 23 T HN 0.286 nan 8.240 nan 0.000 0.428 24 Q N 0.828 120.589 119.800 -0.065 0.000 2.084 24 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 24 Q C 2.574 178.538 176.000 -0.059 0.000 0.978 24 Q CA 1.221 56.992 55.803 -0.053 0.000 0.844 24 Q CB -0.422 28.293 28.738 -0.037 0.000 0.898 24 Q HN 0.539 nan 8.270 nan 0.000 0.426 25 Q N 0.240 119.996 119.800 -0.074 0.000 2.079 25 Q HA -0.019 4.322 4.340 0.001 0.000 0.200 25 Q C 2.381 178.324 176.000 -0.094 0.000 0.974 25 Q CA 0.779 56.537 55.803 -0.074 0.000 0.840 25 Q CB -0.226 28.462 28.738 -0.084 0.000 0.898 25 Q HN 0.373 nan 8.270 nan 0.000 0.430 26 L N 0.190 121.328 121.223 -0.143 0.000 2.093 26 L HA -0.154 4.186 4.340 0.001 0.000 0.208 26 L C 2.445 179.249 176.870 -0.110 0.000 1.085 26 L CA 0.978 55.712 54.840 -0.176 0.000 0.755 26 L CB -0.544 41.379 42.059 -0.225 0.000 0.904 26 L HN 0.125 nan 8.230 nan 0.000 0.435 27 A N -0.456 122.317 122.820 -0.078 0.000 1.877 27 A HA -0.252 4.069 4.320 0.001 0.000 0.216 27 A C 2.212 179.776 177.584 -0.032 0.000 1.186 27 A CA 1.566 53.572 52.037 -0.051 0.000 0.620 27 A CB -0.444 18.523 19.000 -0.054 0.000 0.822 27 A HN 0.472 nan 8.150 nan 0.000 0.443 28 Q N -0.694 119.088 119.800 -0.030 0.000 2.079 28 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 28 Q C 2.448 178.457 176.000 0.014 0.000 0.974 28 Q CA 1.333 57.130 55.803 -0.010 0.000 0.840 28 Q CB -0.379 28.352 28.738 -0.012 0.000 0.898 28 Q HN 0.679 nan 8.270 nan 0.000 0.430 29 A N 1.056 123.890 122.820 0.022 0.000 1.898 29 A HA -0.175 4.146 4.320 0.001 0.000 0.216 29 A C 2.303 179.995 177.584 0.180 0.000 1.181 29 A CA 1.972 54.074 52.037 0.108 0.000 0.620 29 A CB -0.864 18.211 19.000 0.125 0.000 0.819 29 A HN 0.520 nan 8.150 nan 0.000 0.442 30 T N -4.679 109.918 114.554 0.071 0.000 3.054 30 T HA 0.374 4.724 4.350 0.001 0.000 0.259 30 T C 1.518 176.253 174.700 0.059 0.000 1.092 30 T CA 1.175 63.324 62.100 0.082 0.000 1.121 30 T CB -0.009 68.835 68.868 -0.039 0.000 0.912 30 T HN 1.737 nan 8.240 nan 0.000 0.489 31 G N 1.565 110.384 108.800 0.032 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 0.002 174.914 174.900 0.020 0.000 0.977 31 G CA 0.068 45.181 45.100 0.021 0.000 0.652 31 G HN 0.605 nan 8.290 nan 0.000 0.531 32 K N 0.810 121.223 120.400 0.022 0.000 2.172 32 K HA 0.422 4.742 4.320 0.001 0.000 0.276 32 K C -2.517 174.097 176.600 0.023 0.000 1.013 32 K CA -1.930 54.395 56.287 0.062 0.000 0.913 32 K CB 1.332 33.874 32.500 0.071 0.000 1.055 32 K HN 0.008 nan 8.250 nan 0.000 0.461 33 P HA 0.007 nan 4.420 nan 0.000 0.265 33 P C -1.937 175.225 177.300 -0.230 0.000 1.193 33 P CA -0.890 62.087 63.100 -0.206 0.000 0.765 33 P CB 0.177 31.599 31.700 -0.463 0.000 0.823 34 P HA -0.249 nan 4.420 nan 0.000 0.217 34 P C 1.523 178.738 177.300 -0.143 0.000 1.148 34 P CA 1.454 64.481 63.100 -0.122 0.000 0.828 34 P CB -0.346 31.297 31.700 -0.095 0.000 0.783 35 Q N -1.357 118.291 119.800 -0.253 0.000 2.291 35 Q HA -0.195 4.145 4.340 0.001 0.000 0.206 35 Q C 1.031 176.941 176.000 -0.151 0.000 0.976 35 Q CA 1.699 57.365 55.803 -0.227 0.000 0.875 35 Q CB -1.208 27.349 28.738 -0.300 0.000 0.927 35 Q HN 0.332 nan 8.270 nan 0.000 0.450 36 Y N 0.810 121.057 120.300 -0.089 0.000 2.482 36 Y HA 0.265 4.815 4.550 0.001 0.000 0.270 36 Y C 0.987 176.832 175.900 -0.090 0.000 1.152 36 Y CA -1.086 56.932 58.100 -0.137 0.000 1.292 36 Y CB 0.361 38.695 38.460 -0.210 0.000 1.070 36 Y HN -0.005 nan 8.280 nan 0.000 0.528 37 I N 1.288 121.897 120.570 0.064 0.000 2.396 37 I HA 0.345 4.516 4.170 0.001 0.000 0.289 37 I C 0.388 176.537 176.117 0.053 0.000 1.056 37 I CA -0.700 60.626 61.300 0.044 0.000 1.365 37 I CB 0.259 38.261 38.000 0.003 0.000 1.407 37 I HN -0.023 nan 8.210 nan 0.000 0.509 38 A N 7.136 129.999 122.820 0.073 0.000 2.318 38 A HA 0.756 5.076 4.320 0.001 0.000 0.324 38 A C -0.589 177.059 177.584 0.107 0.000 1.170 38 A CA -0.480 51.604 52.037 0.078 0.000 0.810 38 A CB 1.437 20.483 19.000 0.077 0.000 1.198 38 A HN 0.455 nan 8.150 nan 0.000 0.484 39 V N 2.662 122.637 119.914 0.101 0.000 2.735 39 V HA 0.493 4.613 4.120 0.001 0.000 0.310 39 V C -0.529 175.660 176.094 0.157 0.000 1.061 39 V CA -0.447 61.939 62.300 0.142 0.000 0.913 39 V CB 1.896 33.780 31.823 0.102 0.000 1.005 39 V HN 1.001 nan 8.190 nan 0.000 0.428 40 H N 2.698 121.772 119.070 0.007 0.000 2.934 40 H HA 0.703 5.259 4.556 0.000 0.000 0.340 40 H C -1.967 173.346 175.328 -0.025 0.000 1.008 40 H CA -0.534 55.508 56.048 -0.011 0.000 1.317 40 H CB 2.072 31.817 29.762 -0.028 0.000 1.670 40 H HN 0.463 nan 8.280 nan 0.000 0.516 41 V N 6.264 126.261 119.914 0.138 0.000 2.448 41 V HA 0.237 4.357 4.120 0.001 0.000 0.295 41 V C -0.376 175.710 176.094 -0.012 0.000 1.025 41 V CA -0.733 61.592 62.300 0.041 0.000 0.859 41 V CB 1.609 33.552 31.823 0.200 0.000 0.988 41 V HN 0.525 nan 8.190 nan 0.000 0.431 42 V N 7.428 127.271 119.914 -0.118 0.000 2.284 42 V HA 0.409 4.529 4.120 0.001 0.000 0.274 42 V C -2.079 173.996 176.094 -0.031 0.000 1.023 42 V CA -1.319 60.929 62.300 -0.087 0.000 0.808 42 V CB 1.315 33.031 31.823 -0.178 0.000 1.035 42 V HN 0.708 nan 8.190 nan 0.000 0.445 43 P HA 0.381 nan 4.420 nan 0.000 0.301 43 P C -0.323 176.978 177.300 0.002 0.000 1.309 43 P CA -0.148 62.955 63.100 0.004 0.000 0.782 43 P CB 0.925 32.632 31.700 0.011 0.000 1.282 44 D N -2.573 117.828 120.400 0.000 0.000 2.911 44 D HA -0.116 4.525 4.640 0.001 0.000 0.227 44 D C -0.080 176.222 176.300 0.003 0.000 1.164 44 D CA 1.047 55.048 54.000 0.002 0.000 0.782 44 D CB -0.779 40.024 40.800 0.005 0.000 1.094 44 D HN 0.379 nan 8.370 nan 0.000 0.425 45 Q N 0.046 119.847 119.800 0.002 0.000 2.306 45 Q HA 0.365 4.706 4.340 0.001 0.000 0.241 45 Q C 0.709 176.714 176.000 0.009 0.000 0.948 45 Q CA -0.338 55.468 55.803 0.004 0.000 0.886 45 Q CB 1.253 29.991 28.738 0.000 0.000 1.227 45 Q HN 0.370 nan 8.270 nan 0.000 0.457 46 L N 4.922 126.151 121.223 0.010 0.000 2.334 46 L HA 0.316 4.656 4.340 0.001 0.000 0.286 46 L C -0.438 176.443 176.870 0.019 0.000 1.108 46 L CA 0.101 54.949 54.840 0.013 0.000 0.875 46 L CB -0.199 41.866 42.059 0.011 0.000 1.246 46 L HN 0.611 nan 8.230 nan 0.000 0.439 47 M N 3.637 123.252 119.600 0.026 0.000 2.622 47 M HA 0.860 5.340 4.480 0.001 0.000 0.276 47 M C -1.552 174.779 176.300 0.051 0.000 1.265 47 M CA -0.783 54.540 55.300 0.039 0.000 0.850 47 M CB 2.303 34.933 32.600 0.050 0.000 1.720 47 M HN 0.291 nan 8.290 nan 0.000 0.465 48 A N 1.156 124.014 122.820 0.064 0.000 2.515 48 A HA 0.889 5.210 4.320 0.001 0.000 0.298 48 A C -2.277 175.383 177.584 0.126 0.000 1.059 48 A CA -0.557 51.529 52.037 0.082 0.000 0.698 48 A CB 1.823 20.852 19.000 0.049 0.000 1.289 48 A HN 0.876 nan 8.150 nan 0.000 0.404 49 F N 1.566 121.504 119.950 -0.020 0.000 2.539 49 F HA 0.527 5.054 4.527 0.000 0.000 0.328 49 F C 1.062 176.843 175.800 -0.032 0.000 1.148 49 F CA 0.752 58.728 58.000 -0.040 0.000 0.940 49 F CB 1.838 40.780 39.000 -0.097 0.000 1.194 49 F HN 1.419 nan 8.300 nan 0.000 0.438 50 G N 3.219 112.072 108.800 0.088 0.000 2.179 50 G HA2 -0.061 3.900 3.960 0.001 0.000 0.257 50 G HA3 -0.061 3.900 3.960 0.001 0.000 0.257 50 G C 1.047 175.993 174.900 0.076 0.000 1.010 50 G CA 0.483 45.647 45.100 0.106 0.000 0.736 50 G HN 2.137 nan 8.290 nan 0.000 0.513 51 G N -1.968 106.867 108.800 0.057 0.000 2.176 51 G HA2 0.052 4.012 3.960 0.001 0.000 0.253 51 G HA3 0.052 4.012 3.960 0.001 0.000 0.253 51 G C 0.518 175.447 174.900 0.048 0.000 0.979 51 G CA 1.427 46.552 45.100 0.042 0.000 0.641 51 G HN 2.228 nan 8.290 nan 0.000 0.530 52 S N -0.700 115.042 115.700 0.071 0.000 2.549 52 S HA 0.707 5.178 4.470 0.001 0.000 0.297 52 S C 1.200 175.833 174.600 0.054 0.000 1.115 52 S CA 0.633 58.865 58.200 0.054 0.000 1.059 52 S CB 1.762 64.991 63.200 0.048 0.000 1.046 52 S HN 0.487 nan 8.310 nan 0.000 0.506 53 S N 2.352 118.070 115.700 0.031 0.000 2.575 53 S HA 0.180 4.651 4.470 0.001 0.000 0.215 53 S C 0.330 174.936 174.600 0.010 0.000 0.966 53 S CA -0.299 57.916 58.200 0.024 0.000 0.911 53 S CB -0.096 63.114 63.200 0.015 0.000 0.780 53 S HN 0.680 nan 8.310 nan 0.000 0.514 54 E N 2.562 122.762 120.200 0.001 0.000 2.425 54 E HA 0.126 4.477 4.350 0.001 0.000 0.258 54 E C -2.529 174.051 176.600 -0.033 0.000 1.151 54 E CA -1.996 54.391 56.400 -0.022 0.000 0.958 54 E CB -0.363 29.315 29.700 -0.037 0.000 0.968 54 E HN 0.058 nan 8.360 nan 0.000 0.451 55 P HA -0.072 nan 4.420 nan 0.000 0.262 55 P C -0.548 176.699 177.300 -0.088 0.000 1.182 55 P CA 0.375 63.442 63.100 -0.054 0.000 0.761 55 P CB 0.288 31.952 31.700 -0.060 0.000 0.795 56 C N 1.329 120.591 119.300 -0.063 0.000 3.318 56 C HA 0.946 5.407 4.460 0.001 0.000 0.322 56 C C -1.135 173.846 174.990 -0.015 0.000 1.398 56 C CA -1.085 57.876 59.018 -0.094 0.000 1.339 56 C CB 1.226 28.943 27.740 -0.037 0.000 1.668 56 C HN 0.640 nan 8.230 nan 0.000 0.462 57 A N 1.073 123.898 122.820 0.007 0.000 2.455 57 A HA 0.820 5.141 4.320 0.001 0.000 0.300 57 A C -1.439 176.220 177.584 0.125 0.000 1.040 57 A CA -0.450 51.621 52.037 0.057 0.000 0.697 57 A CB 0.984 20.017 19.000 0.056 0.000 1.265 57 A HN 1.070 nan 8.150 nan 0.000 0.407 58 L N 1.997 123.285 121.223 0.107 0.000 2.319 58 L HA 0.545 4.885 4.340 0.001 0.000 0.281 58 L C -0.717 176.173 176.870 0.035 0.000 1.005 58 L CA -0.479 54.441 54.840 0.133 0.000 0.828 58 L CB 1.283 43.415 42.059 0.121 0.000 1.227 58 L HN 0.809 nan 8.230 nan 0.000 0.415 59 C N 0.985 120.304 119.300 0.032 0.000 2.973 59 C HA 0.914 5.375 4.460 0.001 0.000 0.329 59 C C 0.087 175.033 174.990 -0.074 0.000 1.327 59 C CA -0.797 58.164 59.018 -0.096 0.000 1.632 59 C CB 1.989 29.686 27.740 -0.071 0.000 2.098 59 C HN 0.845 nan 8.230 nan 0.000 0.469 60 S N 0.198 115.823 115.700 -0.125 0.000 2.533 60 S HA 0.752 5.222 4.470 0.001 0.000 0.271 60 S C -1.633 173.034 174.600 0.113 0.000 1.143 60 S CA -0.530 57.671 58.200 0.002 0.000 0.891 60 S CB 1.433 64.749 63.200 0.194 0.000 1.105 60 S HN 0.890 nan 8.310 nan 0.000 0.468 61 L N 2.346 123.634 121.223 0.109 0.000 2.376 61 L HA 0.684 5.024 4.340 0.001 0.000 0.275 61 L C -1.631 175.371 176.870 0.219 0.000 0.987 61 L CA -0.103 54.898 54.840 0.269 0.000 0.828 61 L CB 1.285 43.500 42.059 0.260 0.000 1.249 61 L HN 0.974 nan 8.230 nan 0.000 0.409 62 H N 2.514 121.727 119.070 0.239 0.000 2.457 62 H HA 0.852 5.408 4.556 0.001 0.000 0.335 62 H C -0.724 174.680 175.328 0.127 0.000 1.115 62 H CA -0.278 55.901 56.048 0.218 0.000 1.219 62 H CB 1.912 31.750 29.762 0.126 0.000 1.471 62 H HN 0.596 nan 8.280 nan 0.000 0.491 63 S N 2.118 117.947 115.700 0.214 0.000 2.542 63 S HA 0.360 4.831 4.470 0.001 0.000 0.276 63 S C -1.242 173.393 174.600 0.059 0.000 1.148 63 S CA -0.771 57.485 58.200 0.093 0.000 0.886 63 S CB 0.672 63.910 63.200 0.064 0.000 1.109 63 S HN 0.551 nan 8.310 nan 0.000 0.458 64 I N 4.455 125.008 120.570 -0.028 0.000 2.294 64 I HA 0.502 4.673 4.170 0.001 0.000 0.295 64 I C 1.084 177.179 176.117 -0.037 0.000 1.098 64 I CA 0.793 62.067 61.300 -0.042 0.000 1.277 64 I CB -0.109 37.805 38.000 -0.142 0.000 1.434 64 I HN 1.032 nan 8.210 nan 0.000 0.498 65 G N 5.588 114.393 108.800 0.007 0.000 2.828 65 G HA2 -0.214 3.747 3.960 0.001 0.000 0.463 65 G HA3 -0.214 3.747 3.960 0.001 0.000 0.463 65 G C 0.233 175.154 174.900 0.035 0.000 1.394 65 G CA -0.659 44.448 45.100 0.010 0.000 0.862 65 G HN 0.591 nan 8.290 nan 0.000 0.540 66 K N -2.217 118.208 120.400 0.041 0.000 3.281 66 K HA -0.163 4.157 4.320 0.001 0.000 0.295 66 K C 0.339 177.032 176.600 0.155 0.000 1.233 66 K CA 1.680 58.021 56.287 0.090 0.000 0.866 66 K CB -1.680 30.885 32.500 0.109 0.000 1.265 66 K HN 0.972 nan 8.250 nan 0.000 0.482 67 I N 0.197 120.818 120.570 0.084 0.000 2.466 67 I HA 0.678 4.849 4.170 0.001 0.000 0.289 67 I C 0.894 176.993 176.117 -0.030 0.000 1.026 67 I CA -0.178 61.161 61.300 0.066 0.000 1.078 67 I CB 1.815 39.870 38.000 0.092 0.000 1.249 67 I HN 0.249 nan 8.210 nan 0.000 0.429 68 G N 2.981 111.710 108.800 -0.119 0.000 2.441 68 G HA2 0.427 4.387 3.960 0.001 0.000 0.294 68 G HA3 0.427 4.387 3.960 0.001 0.000 0.294 68 G C 0.419 175.211 174.900 -0.179 0.000 1.393 68 G CA -0.051 44.976 45.100 -0.122 0.000 0.796 68 G HN 0.677 nan 8.290 nan 0.000 0.494 69 G N 0.133 108.853 108.800 -0.133 0.000 2.514 69 G HA2 0.114 4.075 3.960 0.001 0.000 0.217 69 G HA3 0.114 4.075 3.960 0.001 0.000 0.217 69 G C 2.051 176.847 174.900 -0.173 0.000 1.198 69 G CA 2.692 47.712 45.100 -0.132 0.000 0.780 69 G HN 1.590 nan 8.290 nan 0.000 0.565 70 A N 0.149 122.870 122.820 -0.166 0.000 1.877 70 A HA -0.070 4.250 4.320 0.001 0.000 0.216 70 A C 2.378 179.784 177.584 -0.297 0.000 1.186 70 A CA 2.051 53.977 52.037 -0.185 0.000 0.620 70 A CB -0.554 18.360 19.000 -0.143 0.000 0.822 70 A HN 0.470 nan 8.150 nan 0.000 0.443 71 Q N -0.268 119.306 119.800 -0.376 0.000 2.096 71 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 71 Q C 1.890 177.267 176.000 -1.038 0.000 0.982 71 Q CA 1.643 57.032 55.803 -0.691 0.000 0.850 71 Q CB -0.260 28.133 28.738 -0.575 0.000 0.901 71 Q HN 0.641 nan 8.270 nan 0.000 0.422 72 N N 0.358 118.623 118.700 -0.724 0.000 2.166 72 N HA -0.121 4.619 4.740 0.001 0.000 0.186 72 N C 1.501 176.754 175.510 -0.429 0.000 1.019 72 N CA 1.046 53.624 53.050 -0.786 0.000 0.856 72 N CB -0.159 37.853 38.487 -0.791 0.000 0.993 72 N HN 0.201 nan 8.380 nan 0.000 0.426 73 R N 0.432 120.757 120.500 -0.291 0.000 2.081 73 R HA -0.028 4.312 4.340 0.001 0.000 0.235 73 R C 2.240 178.470 176.300 -0.117 0.000 1.131 73 R CA 1.540 57.557 56.100 -0.139 0.000 0.960 73 R CB -0.277 29.958 30.300 -0.108 0.000 0.856 73 R HN 0.379 nan 8.270 nan 0.000 0.436 74 S N -0.147 115.425 115.700 -0.213 0.000 2.406 74 S HA -0.116 4.354 4.470 0.001 0.000 0.228 74 S C 1.937 176.531 174.600 -0.011 0.000 1.020 74 S CA 0.674 58.795 58.200 -0.132 0.000 0.965 74 S CB -0.641 62.459 63.200 -0.167 0.000 0.798 74 S HN 0.396 nan 8.310 nan 0.000 0.488 75 Y N 2.397 122.667 120.300 -0.049 0.000 2.181 75 Y HA -0.137 4.414 4.550 0.001 0.000 0.288 75 Y C 3.138 179.091 175.900 0.088 0.000 1.146 75 Y CA 0.820 58.926 58.100 0.010 0.000 1.164 75 Y CB -0.450 38.036 38.460 0.044 0.000 0.982 75 Y HN 0.284 nan 8.280 nan 0.000 0.515 76 S N 0.156 116.023 115.700 0.278 0.000 2.368 76 S HA -0.185 4.285 4.470 0.001 0.000 0.225 76 S C 1.769 176.454 174.600 0.142 0.000 1.030 76 S CA 1.344 59.690 58.200 0.243 0.000 0.999 76 S CB -0.230 63.102 63.200 0.220 0.000 0.844 76 S HN 0.391 nan 8.310 nan 0.000 0.459 77 K N 0.602 121.058 120.400 0.093 0.000 2.057 77 K HA -0.017 4.303 4.320 0.001 0.000 0.206 77 K C 2.131 178.768 176.600 0.062 0.000 1.050 77 K CA 0.968 57.291 56.287 0.060 0.000 0.935 77 K CB -0.344 32.175 32.500 0.031 0.000 0.715 77 K HN 0.175 nan 8.250 nan 0.000 0.439 78 L N 0.999 122.264 121.223 0.071 0.000 1.994 78 L HA -0.177 4.163 4.340 0.001 0.000 0.208 78 L C 1.860 178.754 176.870 0.040 0.000 1.071 78 L CA 1.599 56.469 54.840 0.050 0.000 0.745 78 L CB -0.390 41.701 42.059 0.054 0.000 0.892 78 L HN 0.047 nan 8.230 nan 0.000 0.431 79 L N -0.773 120.479 121.223 0.049 0.000 2.027 79 L HA -0.196 4.145 4.340 0.001 0.000 0.206 79 L C 2.671 179.608 176.870 0.110 0.000 1.074 79 L CA 1.547 56.414 54.840 0.045 0.000 0.745 79 L CB -1.614 40.476 42.059 0.052 0.000 0.898 79 L HN 0.402 nan 8.230 nan 0.000 0.433 80 C N -0.582 118.782 119.300 0.106 0.000 2.425 80 C HA -0.066 4.394 4.460 0.001 0.000 0.277 80 C C 2.834 177.865 174.990 0.068 0.000 1.280 80 C CA 0.585 59.655 59.018 0.086 0.000 1.744 80 C CB -1.539 26.242 27.740 0.069 0.000 1.989 80 C HN 0.689 nan 8.230 nan 0.000 0.491 81 G N 0.427 109.265 108.800 0.063 0.000 2.421 81 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 81 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 81 G C 1.551 176.493 174.900 0.071 0.000 1.171 81 G CA 0.666 45.797 45.100 0.052 0.000 0.775 81 G HN 0.512 nan 8.290 nan 0.000 0.543 82 L N -0.112 121.172 121.223 0.102 0.000 2.046 82 L HA 0.010 4.350 4.340 0.001 0.000 0.208 82 L C 2.917 179.912 176.870 0.208 0.000 1.077 82 L CA 0.583 55.527 54.840 0.174 0.000 0.747 82 L CB -0.383 41.795 42.059 0.199 0.000 0.896 82 L HN 0.174 nan 8.230 nan 0.000 0.432 83 L N -0.627 120.712 121.223 0.193 0.000 2.093 83 L HA -0.179 4.161 4.340 0.001 0.000 0.208 83 L C 2.855 179.745 176.870 0.032 0.000 1.085 83 L CA 1.066 55.990 54.840 0.140 0.000 0.755 83 L CB -0.739 41.410 42.059 0.151 0.000 0.904 83 L HN 0.242 nan 8.230 nan 0.000 0.435 84 A N -0.195 122.643 122.820 0.030 0.000 1.855 84 A HA -0.247 4.073 4.320 0.001 0.000 0.215 84 A C 2.297 179.874 177.584 -0.012 0.000 1.191 84 A CA 1.822 53.857 52.037 -0.003 0.000 0.613 84 A CB -0.515 18.485 19.000 0.000 0.000 0.829 84 A HN 0.439 nan 8.150 nan 0.000 0.442 85 E N -0.519 119.686 120.200 0.007 0.000 2.047 85 E HA -0.181 4.169 4.350 0.001 0.000 0.191 85 E C 2.253 178.836 176.600 -0.028 0.000 0.987 85 E CA 1.022 57.422 56.400 0.000 0.000 0.799 85 E CB -0.048 29.666 29.700 0.024 0.000 0.752 85 E HN 0.524 nan 8.360 nan 0.000 0.449 86 R N -0.493 119.979 120.500 -0.047 0.000 2.112 86 R HA 0.013 4.354 4.340 0.001 0.000 0.216 86 R C 1.781 177.929 176.300 -0.254 0.000 1.080 86 R CA 0.454 56.460 56.100 -0.157 0.000 0.996 86 R CB 0.023 30.184 30.300 -0.231 0.000 0.902 86 R HN 0.187 nan 8.270 nan 0.000 0.449 87 L N 0.319 121.402 121.223 -0.233 0.000 2.693 87 L HA 0.253 4.594 4.340 0.001 0.000 0.235 87 L C 0.260 177.061 176.870 -0.114 0.000 1.127 87 L CA 0.389 55.104 54.840 -0.207 0.000 0.914 87 L CB -0.163 41.767 42.059 -0.215 0.000 1.193 87 L HN 0.096 nan 8.230 nan 0.000 0.502 88 R N -0.237 120.212 120.500 -0.085 0.000 3.525 88 R HA -0.180 4.160 4.340 0.001 0.000 0.276 88 R C -0.244 176.019 176.300 -0.062 0.000 1.116 88 R CA 0.400 56.463 56.100 -0.062 0.000 0.745 88 R CB -2.340 27.925 30.300 -0.059 0.000 1.185 88 R HN 0.230 nan 8.270 nan 0.000 0.454 89 I N 0.322 120.856 120.570 -0.060 0.000 2.359 89 I HA 0.112 4.283 4.170 0.001 0.000 0.294 89 I C 1.043 177.114 176.117 -0.078 0.000 0.987 89 I CA -0.386 60.871 61.300 -0.072 0.000 1.225 89 I CB 1.791 39.754 38.000 -0.062 0.000 1.366 89 I HN 0.061 nan 8.210 nan 0.000 0.466 90 S N 7.079 122.715 115.700 -0.107 0.000 2.549 90 S HA 0.158 4.628 4.470 0.001 0.000 0.283 90 S C -1.485 173.033 174.600 -0.136 0.000 1.320 90 S CA -1.022 57.111 58.200 -0.111 0.000 1.058 90 S CB 0.838 63.961 63.200 -0.128 0.000 0.882 90 S HN 0.371 nan 8.310 nan 0.000 0.498 91 P HA -0.109 nan 4.420 nan 0.000 0.219 91 P C 0.622 177.848 177.300 -0.123 0.000 1.146 91 P CA 1.016 64.072 63.100 -0.073 0.000 0.808 91 P CB -0.036 31.647 31.700 -0.028 0.000 0.779 92 D N -1.504 118.796 120.400 -0.167 0.000 2.336 92 D HA -0.065 4.576 4.640 0.001 0.000 0.229 92 D C 0.959 176.945 176.300 -0.524 0.000 1.061 92 D CA 0.327 54.200 54.000 -0.211 0.000 0.875 92 D CB -0.468 40.261 40.800 -0.118 0.000 0.904 92 D HN 0.171 nan 8.370 nan 0.000 0.525 93 R N 0.061 120.158 120.500 -0.672 0.000 2.662 93 R HA 0.330 4.670 4.340 0.001 0.000 0.396 93 R C -0.839 174.893 176.300 -0.948 0.000 1.096 93 R CA -0.236 55.075 56.100 -1.315 0.000 1.081 93 R CB 1.514 31.344 30.300 -0.785 0.000 1.382 93 R HN -0.018 nan 8.270 nan 0.000 0.580 94 V N 0.888 120.485 119.914 -0.529 0.000 2.588 94 V HA 0.392 4.512 4.120 0.001 0.000 0.304 94 V C -0.858 175.293 176.094 0.095 0.000 1.042 94 V CA -0.770 61.462 62.300 -0.113 0.000 0.877 94 V CB 2.025 33.841 31.823 -0.012 0.000 0.996 94 V HN 0.193 nan 8.190 nan 0.000 0.425 95 Y N 4.495 124.945 120.300 0.249 0.000 2.409 95 Y HA 0.696 5.246 4.550 0.001 0.000 0.343 95 Y C -0.193 175.749 175.900 0.070 0.000 0.973 95 Y CA -0.997 57.213 58.100 0.184 0.000 1.064 95 Y CB 2.365 40.929 38.460 0.173 0.000 1.207 95 Y HN 0.469 nan 8.280 nan 0.000 0.452 96 I N 3.515 124.187 120.570 0.170 0.000 2.478 96 I HA 0.247 4.418 4.170 0.001 0.000 0.287 96 I C -1.095 174.826 176.117 -0.326 0.000 1.042 96 I CA -0.500 60.749 61.300 -0.085 0.000 1.067 96 I CB 1.742 39.657 38.000 -0.141 0.000 1.233 96 I HN 0.596 nan 8.210 nan 0.000 0.431 97 N N 5.203 123.704 118.700 -0.332 0.000 2.455 97 N HA 0.437 5.178 4.740 0.001 0.000 0.280 97 N C -1.462 173.615 175.510 -0.722 0.000 1.055 97 N CA -0.460 52.316 53.050 -0.457 0.000 0.961 97 N CB 0.995 39.300 38.487 -0.303 0.000 1.121 97 N HN 0.390 nan 8.380 nan 0.000 0.476 98 Y N 1.727 121.747 120.300 -0.466 0.000 2.360 98 Y HA 0.366 4.917 4.550 0.001 0.000 0.337 98 Y C -0.750 174.745 175.900 -0.676 0.000 1.039 98 Y CA -0.574 57.310 58.100 -0.360 0.000 1.109 98 Y CB 0.942 39.334 38.460 -0.114 0.000 1.201 98 Y HN 0.437 nan 8.280 nan 0.000 0.458 99 Y N 1.310 121.599 120.300 -0.018 0.000 2.329 99 Y HA 0.198 4.748 4.550 0.001 0.000 0.328 99 Y C -0.642 175.276 175.900 0.030 0.000 0.992 99 Y CA -1.404 56.655 58.100 -0.069 0.000 1.151 99 Y CB 1.397 39.673 38.460 -0.308 0.000 1.150 99 Y HN 0.506 nan 8.280 nan 0.000 0.450 100 D N 4.493 124.996 120.400 0.171 0.000 2.441 100 D HA 0.175 4.815 4.640 0.001 0.000 0.221 100 D C -0.453 175.932 176.300 0.141 0.000 1.156 100 D CA -0.149 53.930 54.000 0.130 0.000 0.896 100 D CB 0.512 41.361 40.800 0.081 0.000 1.028 100 D HN 0.316 nan 8.370 nan 0.000 0.509 101 M N 2.615 122.305 119.600 0.150 0.000 2.211 101 M HA 0.151 4.632 4.480 0.001 0.000 0.356 101 M C 0.602 176.956 176.300 0.090 0.000 1.216 101 M CA -0.405 54.977 55.300 0.138 0.000 1.134 101 M CB 0.609 33.303 32.600 0.157 0.000 1.564 101 M HN 0.314 nan 8.290 nan 0.000 0.463 102 N N 1.414 120.165 118.700 0.085 0.000 2.520 102 N HA 0.195 4.936 4.740 0.001 0.000 0.273 102 N C 0.600 176.159 175.510 0.081 0.000 1.155 102 N CA 0.243 53.334 53.050 0.069 0.000 0.967 102 N CB 1.342 39.867 38.487 0.063 0.000 1.092 102 N HN 0.718 nan 8.380 nan 0.000 0.457 103 A N 3.894 126.760 122.820 0.077 0.000 1.978 103 A HA -0.133 4.188 4.320 0.001 0.000 0.220 103 A C 1.974 179.648 177.584 0.150 0.000 1.170 103 A CA 2.004 54.115 52.037 0.124 0.000 0.636 103 A CB -0.715 18.350 19.000 0.109 0.000 0.810 103 A HN 0.796 nan 8.150 nan 0.000 0.448 104 A N -0.600 122.278 122.820 0.098 0.000 2.168 104 A HA -0.037 4.284 4.320 0.001 0.000 0.215 104 A C 1.388 179.014 177.584 0.071 0.000 1.152 104 A CA 1.175 53.258 52.037 0.077 0.000 0.716 104 A CB -0.296 18.736 19.000 0.054 0.000 0.794 104 A HN 0.482 nan 8.150 nan 0.000 0.465 105 N N -0.339 118.411 118.700 0.083 0.000 2.251 105 N HA 0.189 4.929 4.740 0.001 0.000 0.217 105 N C -0.835 174.728 175.510 0.089 0.000 1.124 105 N CA 0.307 53.401 53.050 0.072 0.000 0.843 105 N CB 1.070 39.596 38.487 0.065 0.000 1.024 105 N HN 0.136 nan 8.380 nan 0.000 0.501 106 V N 0.322 120.318 119.914 0.137 0.000 2.380 106 V HA 0.553 4.673 4.120 0.001 0.000 0.286 106 V C 0.601 176.795 176.094 0.166 0.000 1.015 106 V CA -1.166 61.247 62.300 0.188 0.000 0.834 106 V CB 1.334 33.344 31.823 0.311 0.000 1.009 106 V HN 0.100 nan 8.190 nan 0.000 0.428 107 G N 3.177 112.033 108.800 0.093 0.000 2.395 107 G HA2 0.512 4.472 3.960 0.001 0.000 0.283 107 G HA3 0.512 4.472 3.960 0.001 0.000 0.283 107 G C -1.430 173.523 174.900 0.088 0.000 1.178 107 G CA -0.283 44.835 45.100 0.031 0.000 0.837 107 G HN 0.819 nan 8.290 nan 0.000 0.518 108 W N 2.545 123.688 121.300 -0.260 0.000 3.707 108 W HA 0.380 5.040 4.660 0.000 0.000 0.294 108 W C -0.076 176.294 176.519 -0.248 0.000 1.248 108 W CA -0.942 56.248 57.345 -0.258 0.000 1.217 108 W CB 0.550 29.742 29.460 -0.446 0.000 1.306 108 W HN 0.799 nan 8.180 nan 0.000 0.532 109 N N 4.946 123.020 118.700 -1.043 0.000 2.686 109 N HA -0.343 4.397 4.740 0.001 0.000 0.261 109 N C 0.224 175.397 175.510 -0.562 0.000 1.001 109 N CA 1.705 54.133 53.050 -1.036 0.000 0.764 109 N CB -0.856 36.471 38.487 -1.933 0.000 0.898 109 N HN 0.897 nan 8.380 nan 0.000 0.544 110 N N -1.581 116.911 118.700 -0.347 0.000 2.863 110 N HA -0.218 4.522 4.740 0.001 0.000 0.245 110 N C -0.477 174.928 175.510 -0.176 0.000 1.001 110 N CA 1.384 54.303 53.050 -0.219 0.000 0.901 110 N CB -0.878 37.492 38.487 -0.195 0.000 1.124 110 N HN 0.563 nan 8.380 nan 0.000 0.582 111 S N -2.235 113.349 115.700 -0.195 0.000 2.929 111 S HA 0.768 5.239 4.470 0.001 0.000 0.311 111 S C -0.894 173.625 174.600 -0.135 0.000 1.213 111 S CA 0.065 58.184 58.200 -0.135 0.000 0.908 111 S CB 1.125 64.251 63.200 -0.122 0.000 1.287 111 S HN 0.303 nan 8.310 nan 0.000 0.594 112 T N -1.028 113.462 114.554 -0.107 0.000 2.888 112 T HA 0.623 4.973 4.350 0.001 0.000 0.288 112 T C 0.064 174.686 174.700 -0.130 0.000 1.063 112 T CA -0.514 61.525 62.100 -0.102 0.000 1.010 112 T CB 0.599 69.467 68.868 -0.001 0.000 1.214 112 T HN 0.385 nan 8.240 nan 0.000 0.533 113 F N 0.884 120.883 119.950 0.082 0.000 2.802 113 F HA 0.419 4.947 4.527 0.001 0.000 0.300 113 F C 1.899 177.713 175.800 0.024 0.000 1.168 113 F CA -0.064 57.963 58.000 0.044 0.000 1.433 113 F CB -0.296 38.689 39.000 -0.025 0.000 1.115 113 F HN 0.769 nan 8.300 nan 0.000 0.582 114 A N 0.000 122.913 122.820 0.154 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.098 52.037 0.101 0.000 0.836 114 A CB 0.000 19.043 19.000 0.072 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486