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 1eui_1_C DATA FIRST_RESID 15 DATA SEQUENCE QLVIQESILM LPEEVEEVIG NKPESDILVH TAYDESTDEN VMLLTSDAPE DATA SEQUENCE YKPWALVIQD SNGENKIKML 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.000 15 Q C 0.000 175.992 176.000 -0.014 0.000 0.000 15 Q CA 0.000 55.795 55.803 -0.014 0.000 0.000 15 Q CB 0.000 28.730 28.738 -0.014 0.000 0.000 16 L N 3.430 124.644 121.223 -0.015 0.000 2.852 16 L HA 0.120 4.460 4.340 -0.000 0.000 0.281 16 L C -1.098 175.766 176.870 -0.011 0.000 1.110 16 L CA 0.675 55.508 54.840 -0.013 0.000 1.030 16 L CB -0.172 41.880 42.059 -0.013 0.000 1.405 16 L HN 0.232 nan 8.230 nan 0.000 0.464 17 V N 7.295 127.207 119.914 -0.003 0.000 2.389 17 V HA 0.181 4.301 4.120 -0.000 0.000 0.264 17 V C 0.648 176.751 176.094 0.015 0.000 1.049 17 V CA -0.632 61.669 62.300 0.002 0.000 0.932 17 V CB 0.732 32.560 31.823 0.009 0.000 1.011 17 V HN 0.426 nan 8.190 nan 0.000 0.475 18 I N 5.187 125.762 120.570 0.008 0.000 2.416 18 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 18 I C 1.106 177.245 176.117 0.036 0.000 1.051 18 I CA 0.471 61.788 61.300 0.028 0.000 1.375 18 I CB 1.159 39.165 38.000 0.011 0.000 1.407 18 I HN 0.735 nan 8.210 nan 0.000 0.516 19 Q N 4.169 124.001 119.800 0.054 0.000 2.339 19 Q HA 0.050 4.390 4.340 -0.000 0.000 0.205 19 Q C -0.130 175.893 176.000 0.040 0.000 0.925 19 Q CA 0.550 56.381 55.803 0.047 0.000 0.898 19 Q CB 0.654 29.428 28.738 0.061 0.000 1.013 19 Q HN 0.779 nan 8.270 nan 0.000 0.504 20 E N -1.541 118.689 120.200 0.049 0.000 2.407 20 E HA 0.527 4.876 4.350 -0.000 0.000 0.279 20 E C -1.386 175.246 176.600 0.053 0.000 1.012 20 E CA -0.917 55.507 56.400 0.039 0.000 0.800 20 E CB 1.647 31.359 29.700 0.019 0.000 1.276 20 E HN -0.232 nan 8.360 nan 0.000 0.452 21 S N 1.743 117.461 115.700 0.030 0.000 2.746 21 S HA 0.352 4.822 4.470 -0.000 0.000 0.273 21 S C -0.630 173.935 174.600 -0.059 0.000 1.172 21 S CA -0.703 57.486 58.200 -0.018 0.000 1.116 21 S CB 0.354 63.605 63.200 0.084 0.000 1.057 21 S HN 0.403 nan 8.310 nan 0.000 0.483 22 I N 3.284 123.803 120.570 -0.085 0.000 2.353 22 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 22 I C -0.045 176.026 176.117 -0.076 0.000 0.992 22 I CA -0.862 60.402 61.300 -0.061 0.000 1.268 22 I CB 1.157 39.132 38.000 -0.041 0.000 1.387 22 I HN 0.499 nan 8.210 nan 0.000 0.478 23 L N 8.042 129.236 121.223 -0.049 0.000 2.305 23 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 23 L C -0.414 176.430 176.870 -0.043 0.000 1.085 23 L CA 0.493 55.306 54.840 -0.045 0.000 0.813 23 L CB 0.628 42.673 42.059 -0.024 0.000 1.157 23 L HN 0.556 nan 8.230 nan 0.000 0.436 24 M N 4.499 124.068 119.600 -0.053 0.000 2.727 24 M HA 0.512 4.992 4.480 -0.000 0.000 0.300 24 M C -1.109 175.151 176.300 -0.068 0.000 1.246 24 M CA -0.728 54.542 55.300 -0.050 0.000 0.835 24 M CB 2.179 34.754 32.600 -0.041 0.000 1.755 24 M HN 0.450 nan 8.290 nan 0.000 0.473 25 L N 0.786 121.972 121.223 -0.063 0.000 2.352 25 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 25 L C -1.846 174.967 176.870 -0.095 0.000 1.034 25 L CA -1.914 52.881 54.840 -0.075 0.000 0.806 25 L CB 0.977 43.005 42.059 -0.052 0.000 1.244 25 L HN 0.404 nan 8.230 nan 0.000 0.447 26 P HA -0.227 nan 4.420 nan 0.000 0.217 26 P C 0.851 178.103 177.300 -0.080 0.000 1.158 26 P CA 1.366 64.383 63.100 -0.138 0.000 0.887 26 P CB 0.337 31.967 31.700 -0.117 0.000 0.792 27 E N -0.505 119.666 120.200 -0.049 0.000 2.051 27 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 27 E C 1.952 178.546 176.600 -0.010 0.000 0.991 27 E CA 1.212 57.599 56.400 -0.022 0.000 0.799 27 E CB -0.803 28.886 29.700 -0.018 0.000 0.748 27 E HN 0.421 nan 8.360 nan 0.000 0.449 28 E N -0.094 120.096 120.200 -0.017 0.000 2.110 28 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 28 E C 1.942 178.550 176.600 0.013 0.000 0.988 28 E CA 1.356 57.753 56.400 -0.004 0.000 0.804 28 E CB 0.052 29.745 29.700 -0.012 0.000 0.745 28 E HN 0.119 nan 8.360 nan 0.000 0.458 29 V N 0.959 120.877 119.914 0.007 0.000 2.649 29 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 29 V C 2.303 178.463 176.094 0.111 0.000 1.054 29 V CA 1.649 63.986 62.300 0.060 0.000 1.073 29 V CB -0.452 31.382 31.823 0.019 0.000 0.699 29 V HN 0.241 nan 8.190 nan 0.000 0.463 30 E N 1.020 121.262 120.200 0.071 0.000 2.110 30 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 30 E C 2.210 178.856 176.600 0.076 0.000 0.988 30 E CA 1.572 58.030 56.400 0.096 0.000 0.804 30 E CB -0.156 29.578 29.700 0.056 0.000 0.745 30 E HN 0.714 nan 8.360 nan 0.000 0.458 31 E N -0.371 119.860 120.200 0.051 0.000 2.267 31 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 31 E C 1.646 178.273 176.600 0.044 0.000 0.998 31 E CA 1.260 57.683 56.400 0.039 0.000 0.830 31 E CB 0.319 30.034 29.700 0.025 0.000 0.751 31 E HN 0.230 nan 8.360 nan 0.000 0.491 32 V N 0.278 120.228 119.914 0.060 0.000 2.627 32 V HA -0.078 4.041 4.120 -0.000 0.000 0.239 32 V C 2.055 178.188 176.094 0.066 0.000 1.077 32 V CA 0.298 62.632 62.300 0.057 0.000 1.103 32 V CB -0.023 31.837 31.823 0.061 0.000 0.802 32 V HN 0.254 nan 8.190 nan 0.000 0.482 33 I N 1.164 121.796 120.570 0.104 0.000 2.546 33 I HA 0.043 4.212 4.170 -0.000 0.000 0.255 33 I C 2.151 178.309 176.117 0.069 0.000 1.163 33 I CA 1.725 63.082 61.300 0.096 0.000 1.457 33 I CB -1.499 36.617 38.000 0.193 0.000 1.092 33 I HN 0.576 nan 8.210 nan 0.000 0.434 34 G N 1.088 109.938 108.800 0.083 0.000 2.199 34 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 34 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 34 G C 0.385 175.334 174.900 0.081 0.000 0.982 34 G CA 0.082 45.219 45.100 0.061 0.000 0.632 34 G HN 0.456 nan 8.290 nan 0.000 0.529 35 N N -0.203 118.578 118.700 0.136 0.000 2.292 35 N HA 0.472 5.212 4.740 -0.000 0.000 0.303 35 N C -0.991 174.702 175.510 0.304 0.000 1.140 35 N CA -0.699 52.464 53.050 0.189 0.000 0.788 35 N CB 1.826 40.410 38.487 0.162 0.000 1.361 35 N HN 0.178 nan 8.380 nan 0.000 0.489 36 K N 2.559 123.105 120.400 0.243 0.000 2.293 36 K HA 0.351 4.671 4.320 -0.000 0.000 0.267 36 K C -2.350 174.295 176.600 0.074 0.000 1.010 36 K CA -1.676 54.695 56.287 0.140 0.000 0.875 36 K CB 0.991 33.525 32.500 0.056 0.000 1.106 36 K HN 0.292 nan 8.250 nan 0.000 0.450 37 P HA -0.010 nan 4.420 nan 0.000 0.271 37 P C -0.507 176.573 177.300 -0.367 0.000 1.216 37 P CA 0.043 62.672 63.100 -0.785 0.000 0.776 37 P CB 0.849 31.677 31.700 -1.454 0.000 0.881 38 E N 1.266 121.300 120.200 -0.276 0.000 2.416 38 E HA 0.139 4.489 4.350 -0.000 0.000 0.189 38 E C 0.117 176.626 176.600 -0.152 0.000 1.091 38 E CA -0.445 55.869 56.400 -0.144 0.000 0.889 38 E CB -0.147 29.515 29.700 -0.062 0.000 1.015 38 E HN 0.488 nan 8.360 nan 0.000 0.479 39 S N -0.933 114.636 115.700 -0.219 0.000 2.654 39 S HA 0.116 4.586 4.470 -0.000 0.000 0.267 39 S C -1.291 173.190 174.600 -0.200 0.000 1.151 39 S CA -1.143 56.957 58.200 -0.166 0.000 0.873 39 S CB 0.279 63.404 63.200 -0.126 0.000 1.181 39 S HN 0.047 nan 8.310 nan 0.000 0.489 40 D N 0.697 121.014 120.400 -0.138 0.000 2.449 40 D HA 0.377 5.017 4.640 -0.000 0.000 0.236 40 D C -0.246 175.965 176.300 -0.148 0.000 1.149 40 D CA 0.428 54.355 54.000 -0.123 0.000 0.878 40 D CB 0.234 40.990 40.800 -0.073 0.000 1.198 40 D HN 0.418 nan 8.370 nan 0.000 0.446 41 I N 1.374 121.861 120.570 -0.139 0.000 2.740 41 I HA 0.330 4.500 4.170 -0.000 0.000 0.303 41 I C -0.078 175.995 176.117 -0.073 0.000 1.044 41 I CA -0.682 60.547 61.300 -0.118 0.000 1.064 41 I CB 1.733 39.635 38.000 -0.164 0.000 1.249 41 I HN 0.161 nan 8.210 nan 0.000 0.433 42 L N 5.003 126.184 121.223 -0.070 0.000 2.319 42 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 42 L C -0.534 176.114 176.870 -0.370 0.000 1.005 42 L CA -0.743 53.960 54.840 -0.228 0.000 0.828 42 L CB 1.870 43.790 42.059 -0.232 0.000 1.227 42 L HN 0.185 nan 8.230 nan 0.000 0.415 43 V N 2.973 122.723 119.914 -0.273 0.000 2.372 43 V HA 0.145 4.265 4.120 -0.000 0.000 0.261 43 V C -0.244 175.711 176.094 -0.232 0.000 1.055 43 V CA -0.446 61.757 62.300 -0.162 0.000 0.930 43 V CB -0.023 31.768 31.823 -0.053 0.000 1.031 43 V HN 0.577 nan 8.190 nan 0.000 0.479 44 H N 2.213 121.306 119.070 0.039 0.000 2.594 44 H HA 0.508 5.064 4.556 -0.000 0.000 0.304 44 H C 0.202 175.546 175.328 0.026 0.000 1.068 44 H CA -0.206 55.852 56.048 0.017 0.000 1.308 44 H CB 0.973 30.735 29.762 0.001 0.000 1.409 44 H HN 0.574 nan 8.280 nan 0.000 0.460 45 T N 2.549 117.175 114.554 0.121 0.000 2.797 45 T HA 0.661 5.011 4.350 -0.000 0.000 0.279 45 T C -0.309 174.449 174.700 0.096 0.000 0.991 45 T CA -0.816 61.341 62.100 0.095 0.000 0.979 45 T CB 1.304 70.213 68.868 0.070 0.000 0.943 45 T HN 0.672 nan 8.240 nan 0.000 0.444 46 A N 3.039 125.917 122.820 0.096 0.000 2.335 46 A HA 0.660 4.980 4.320 -0.000 0.000 0.304 46 A C -1.324 176.338 177.584 0.129 0.000 1.118 46 A CA -0.706 51.386 52.037 0.091 0.000 0.757 46 A CB 0.666 19.696 19.000 0.050 0.000 1.188 46 A HN 0.813 nan 8.150 nan 0.000 0.460 47 Y N 1.861 122.168 120.300 0.011 0.000 2.334 47 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 47 Y C -0.520 175.383 175.900 0.006 0.000 1.130 47 Y CA -0.705 57.400 58.100 0.009 0.000 1.163 47 Y CB 1.403 39.868 38.460 0.008 0.000 1.207 47 Y HN 0.586 nan 8.280 nan 0.000 0.471 48 D N 5.670 125.572 120.400 -0.829 0.000 2.462 48 D HA 0.124 4.764 4.640 -0.000 0.000 0.249 48 D C 0.652 176.400 176.300 -0.919 0.000 1.117 48 D CA -0.021 53.587 54.000 -0.653 0.000 0.900 48 D CB 0.770 41.381 40.800 -0.316 0.000 1.039 48 D HN 0.807 nan 8.370 nan 0.000 0.516 49 E N 1.180 120.932 120.200 -0.747 0.000 2.113 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.210 49 E C 1.611 178.090 176.600 -0.201 0.000 1.040 49 E CA 1.807 57.993 56.400 -0.357 0.000 0.847 49 E CB 0.127 29.771 29.700 -0.094 0.000 0.755 49 E HN 0.570 nan 8.360 nan 0.000 0.459 50 S N 0.492 116.090 115.700 -0.170 0.000 2.374 50 S HA -0.145 4.325 4.470 -0.000 0.000 0.207 50 S C 2.260 176.808 174.600 -0.087 0.000 1.042 50 S CA 2.074 60.216 58.200 -0.097 0.000 1.034 50 S CB -1.350 61.803 63.200 -0.078 0.000 1.018 50 S HN 0.390 nan 8.310 nan 0.000 0.419 51 T N -1.019 113.477 114.554 -0.097 0.000 3.077 51 T HA -0.008 4.341 4.350 -0.000 0.000 0.269 51 T C 0.455 175.118 174.700 -0.060 0.000 1.146 51 T CA 1.028 63.089 62.100 -0.066 0.000 1.091 51 T CB -1.049 67.782 68.868 -0.061 0.000 0.892 51 T HN 0.465 nan 8.240 nan 0.000 0.533 52 D N 1.033 121.368 120.400 -0.108 0.000 2.746 52 D HA -0.146 4.493 4.640 -0.000 0.000 0.241 52 D C -0.403 175.906 176.300 0.015 0.000 1.140 52 D CA 0.704 54.684 54.000 -0.034 0.000 0.707 52 D CB -1.324 39.509 40.800 0.056 0.000 1.034 52 D HN 0.826 nan 8.370 nan 0.000 0.423 53 E N -0.030 120.128 120.200 -0.071 0.000 2.256 53 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 53 E C -0.583 176.046 176.600 0.049 0.000 0.892 53 E CA -0.902 55.498 56.400 0.000 0.000 0.775 53 E CB 0.802 30.481 29.700 -0.034 0.000 1.207 53 E HN 0.095 nan 8.360 nan 0.000 0.420 54 N N 1.962 120.727 118.700 0.107 0.000 2.446 54 N HA 0.260 5.000 4.740 -0.000 0.000 0.265 54 N C -1.312 174.243 175.510 0.076 0.000 0.975 54 N CA -0.293 52.841 53.050 0.141 0.000 0.928 54 N CB 1.859 40.432 38.487 0.144 0.000 1.160 54 N HN 0.116 nan 8.380 nan 0.000 0.495 55 V N 3.797 123.750 119.914 0.066 0.000 2.370 55 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 55 V C 0.298 176.430 176.094 0.064 0.000 1.029 55 V CA -0.327 62.001 62.300 0.047 0.000 0.870 55 V CB 0.856 32.695 31.823 0.028 0.000 0.984 55 V HN 0.526 nan 8.190 nan 0.000 0.451 56 M N 5.853 125.491 119.600 0.062 0.000 2.190 56 M HA 0.518 4.998 4.480 -0.000 0.000 0.312 56 M C -0.994 175.361 176.300 0.091 0.000 0.990 56 M CA -0.278 55.070 55.300 0.079 0.000 0.927 56 M CB 2.258 34.900 32.600 0.069 0.000 1.571 56 M HN 0.459 nan 8.290 nan 0.000 0.427 57 L N 5.285 126.591 121.223 0.138 0.000 2.276 57 L HA 0.542 4.882 4.340 -0.000 0.000 0.286 57 L C -1.203 175.817 176.870 0.249 0.000 1.024 57 L CA -0.607 54.338 54.840 0.175 0.000 0.826 57 L CB 0.757 42.920 42.059 0.174 0.000 1.211 57 L HN 0.679 nan 8.230 nan 0.000 0.422 58 L N 4.704 126.059 121.223 0.219 0.000 2.260 58 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 58 L C 0.460 177.525 176.870 0.325 0.000 1.057 58 L CA -0.308 54.687 54.840 0.258 0.000 0.811 58 L CB 1.168 43.450 42.059 0.372 0.000 1.184 58 L HN 0.573 nan 8.230 nan 0.000 0.429 59 T N -0.929 113.804 114.554 0.297 0.000 2.910 59 T HA 0.555 4.905 4.350 -0.000 0.000 0.287 59 T C 0.246 175.081 174.700 0.225 0.000 1.050 59 T CA -0.677 61.618 62.100 0.325 0.000 1.011 59 T CB 1.809 70.943 68.868 0.443 0.000 1.195 59 T HN 0.548 nan 8.240 nan 0.000 0.540 60 S N 0.277 116.090 115.700 0.188 0.000 2.641 60 S HA 0.352 4.822 4.470 -0.000 0.000 0.261 60 S C -0.001 174.662 174.600 0.104 0.000 1.257 60 S CA -0.525 57.718 58.200 0.072 0.000 0.983 60 S CB 0.078 63.294 63.200 0.026 0.000 0.990 60 S HN 0.901 nan 8.310 nan 0.000 0.572 61 D N 0.023 120.434 120.400 0.018 0.000 2.377 61 D HA 0.506 5.145 4.640 -0.000 0.000 0.245 61 D C 0.387 176.620 176.300 -0.111 0.000 1.196 61 D CA 0.176 54.192 54.000 0.026 0.000 0.962 61 D CB 0.714 41.507 40.800 -0.013 0.000 1.127 61 D HN 0.877 nan 8.370 nan 0.000 0.471 62 A N 1.461 124.207 122.820 -0.122 0.000 2.547 62 A HA 0.246 4.566 4.320 -0.000 0.000 0.233 62 A C -1.570 175.823 177.584 -0.318 0.000 1.067 62 A CA -0.476 51.291 52.037 -0.451 0.000 0.763 62 A CB -0.133 18.823 19.000 -0.074 0.000 1.007 62 A HN 0.665 nan 8.150 nan 0.000 0.506 63 P HA 0.180 nan 4.420 nan 0.000 0.266 63 P C 0.206 177.138 177.300 -0.613 0.000 1.561 63 P CA 0.142 62.924 63.100 -0.530 0.000 1.089 63 P CB 0.585 32.160 31.700 -0.207 0.000 1.534 64 E N -0.250 119.622 120.200 -0.547 0.000 2.057 64 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 64 E C -0.180 176.317 176.600 -0.173 0.000 0.969 64 E CA 0.482 56.716 56.400 -0.277 0.000 0.812 64 E CB -0.340 29.282 29.700 -0.130 0.000 0.777 64 E HN 0.073 nan 8.360 nan 0.000 0.455 65 Y N 0.452 120.784 120.300 0.054 0.000 3.689 65 Y HA -0.223 4.327 4.550 -0.000 0.000 0.221 65 Y C 0.195 176.142 175.900 0.077 0.000 1.247 65 Y CA 0.377 58.524 58.100 0.079 0.000 1.671 65 Y CB -2.464 36.026 38.460 0.049 0.000 1.521 65 Y HN -0.014 nan 8.280 nan 0.000 0.632 66 K N 2.192 122.688 120.400 0.160 0.000 2.382 66 K HA 0.210 4.530 4.320 -0.000 0.000 0.286 66 K C -2.316 174.393 176.600 0.183 0.000 1.062 66 K CA -1.412 54.956 56.287 0.135 0.000 1.000 66 K CB 0.532 33.087 32.500 0.091 0.000 0.954 66 K HN -0.060 nan 8.250 nan 0.000 0.470 67 P HA -0.129 nan 4.420 nan 0.000 0.263 67 P C -0.903 176.537 177.300 0.233 0.000 1.175 67 P CA 0.123 63.332 63.100 0.181 0.000 0.761 67 P CB 0.355 32.121 31.700 0.109 0.000 0.794 68 W N 4.900 126.237 121.300 0.060 0.000 3.614 68 W HA 0.542 5.202 4.660 -0.000 0.000 0.229 68 W C -0.283 176.258 176.519 0.036 0.000 0.916 68 W CA 1.128 58.499 57.345 0.043 0.000 2.162 68 W CB 0.015 29.500 29.460 0.042 0.000 1.061 68 W HN 0.381 nan 8.180 nan 0.000 0.704 69 A N 0.609 123.380 122.820 -0.081 0.000 2.564 69 A HA 0.703 5.023 4.320 -0.000 0.000 0.288 69 A C -2.235 175.319 177.584 -0.051 0.000 1.164 69 A CA -0.538 51.348 52.037 -0.252 0.000 0.712 69 A CB 1.348 20.029 19.000 -0.531 0.000 1.303 69 A HN 0.365 nan 8.150 nan 0.000 0.418 70 L N 0.437 121.617 121.223 -0.071 0.000 2.438 70 L HA 0.747 5.087 4.340 -0.000 0.000 0.270 70 L C -1.622 175.234 176.870 -0.024 0.000 0.972 70 L CA -0.366 54.465 54.840 -0.015 0.000 0.831 70 L CB 1.921 43.971 42.059 -0.017 0.000 1.273 70 L HN 0.490 nan 8.230 nan 0.000 0.405 71 V N 6.081 125.999 119.914 0.006 0.000 2.483 71 V HA 0.546 4.666 4.120 -0.000 0.000 0.297 71 V C -0.269 175.836 176.094 0.018 0.000 1.027 71 V CA -0.574 61.730 62.300 0.007 0.000 0.855 71 V CB 1.618 33.455 31.823 0.023 0.000 0.995 71 V HN 0.548 nan 8.190 nan 0.000 0.424 72 I N 4.258 124.834 120.570 0.011 0.000 2.359 72 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 72 I C -0.100 176.029 176.117 0.019 0.000 0.987 72 I CA -0.234 61.075 61.300 0.015 0.000 1.225 72 I CB 1.549 39.552 38.000 0.006 0.000 1.366 72 I HN 0.783 nan 8.210 nan 0.000 0.466 73 Q N 4.870 124.688 119.800 0.030 0.000 2.356 73 Q HA 0.394 4.733 4.340 -0.000 0.000 0.270 73 Q C -1.242 174.781 176.000 0.038 0.000 1.058 73 Q CA -0.690 55.133 55.803 0.033 0.000 0.802 73 Q CB 2.659 31.422 28.738 0.041 0.000 1.303 73 Q HN 0.799 nan 8.270 nan 0.000 0.444 74 D N 0.695 121.113 120.400 0.031 0.000 2.506 74 D HA 0.245 4.885 4.640 -0.000 0.000 0.272 74 D C 0.477 176.803 176.300 0.042 0.000 1.214 74 D CA -0.475 53.544 54.000 0.031 0.000 1.067 74 D CB 0.687 41.498 40.800 0.019 0.000 1.117 74 D HN 0.414 nan 8.370 nan 0.000 0.578 75 S N -0.749 114.975 115.700 0.041 0.000 2.407 75 S HA -0.203 4.266 4.470 -0.000 0.000 0.235 75 S C 0.895 175.517 174.600 0.036 0.000 1.036 75 S CA 1.274 59.502 58.200 0.047 0.000 1.013 75 S CB -0.840 62.383 63.200 0.037 0.000 0.820 75 S HN 0.664 nan 8.310 nan 0.000 0.476 76 N N -0.294 118.422 118.700 0.027 0.000 2.467 76 N HA 0.323 5.063 4.740 -0.000 0.000 0.278 76 N C 0.644 176.166 175.510 0.019 0.000 1.306 76 N CA 0.360 53.422 53.050 0.021 0.000 0.905 76 N CB 0.835 39.331 38.487 0.016 0.000 1.236 76 N HN 0.369 nan 8.380 nan 0.000 0.509 77 G N 0.812 109.626 108.800 0.023 0.000 2.153 77 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.252 77 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.252 77 G C -0.122 174.789 174.900 0.019 0.000 0.994 77 G CA 0.229 45.341 45.100 0.022 0.000 0.698 77 G HN 0.484 nan 8.290 nan 0.000 0.521 78 E N 0.705 120.915 120.200 0.017 0.000 2.338 78 E HA 0.463 4.813 4.350 -0.000 0.000 0.272 78 E C 0.188 176.796 176.600 0.014 0.000 1.029 78 E CA -0.452 55.956 56.400 0.013 0.000 0.872 78 E CB 0.361 30.067 29.700 0.010 0.000 1.015 78 E HN 0.266 nan 8.360 nan 0.000 0.417 79 N N 3.226 121.933 118.700 0.012 0.000 2.408 79 N HA 0.238 4.978 4.740 -0.000 0.000 0.280 79 N C -0.990 174.522 175.510 0.003 0.000 1.002 79 N CA -0.511 52.546 53.050 0.011 0.000 0.907 79 N CB 1.306 39.801 38.487 0.013 0.000 1.161 79 N HN 0.184 nan 8.380 nan 0.000 0.488 80 K N 2.503 122.903 120.400 0.000 0.000 2.419 80 K HA 0.456 4.776 4.320 -0.000 0.000 0.244 80 K C -0.189 176.401 176.600 -0.016 0.000 1.045 80 K CA -0.226 56.056 56.287 -0.008 0.000 1.004 80 K CB 0.501 32.997 32.500 -0.007 0.000 1.376 80 K HN 0.467 nan 8.250 nan 0.000 0.460 81 I N 2.042 122.597 120.570 -0.025 0.000 2.662 81 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 81 I C 0.241 176.319 176.117 -0.065 0.000 1.046 81 I CA -0.444 60.828 61.300 -0.047 0.000 1.361 81 I CB 0.892 38.859 38.000 -0.054 0.000 1.429 81 I HN 0.246 nan 8.210 nan 0.000 0.558 82 K N 6.119 126.463 120.400 -0.093 0.000 2.565 82 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 82 K C -1.423 175.080 176.600 -0.161 0.000 0.956 82 K CA -0.687 55.539 56.287 -0.102 0.000 0.809 82 K CB 1.806 34.265 32.500 -0.068 0.000 1.267 82 K HN 0.415 nan 8.250 nan 0.000 0.438 83 M N 5.045 124.532 119.600 -0.187 0.000 2.185 83 M HA 0.375 4.855 4.480 -0.000 0.000 0.357 83 M C 0.429 176.620 176.300 -0.182 0.000 1.260 83 M CA -0.396 54.742 55.300 -0.270 0.000 1.124 83 M CB 0.086 32.526 32.600 -0.266 0.000 1.600 83 M HN 0.420 nan 8.290 nan 0.000 0.467 84 L N 0.000 121.109 121.223 -0.190 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 84 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502