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 1p3h_1_E DATA FIRST_RESID 2 DATA SEQUENCE KVNIKPLEDK ILVQANEAET TTASGLVIPD TAKEKPQEGT VVAVGPGRWD DATA SEQUENCE EDGEKRIPLD VAEGDTVIYS KYGGTEIKYN GEEYLILSAR DVLAVVSK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.626 176.600 0.044 0.000 0.988 2 K CA 0.000 56.345 56.287 0.097 0.000 0.838 2 K CB 0.000 32.625 32.500 0.209 0.000 1.064 3 V N 0.990 120.906 119.914 0.003 0.000 3.012 3 V HA 0.709 4.830 4.120 0.000 0.000 0.307 3 V C -2.357 173.631 176.094 -0.178 0.000 1.166 3 V CA -0.876 61.341 62.300 -0.138 0.000 0.974 3 V CB 1.673 33.318 31.823 -0.297 0.000 1.040 3 V HN 0.690 nan 8.190 nan 0.000 0.428 4 N N 2.152 120.757 118.700 -0.158 0.000 2.480 4 N HA 0.625 5.365 4.740 0.000 0.000 0.289 4 N C -1.026 174.391 175.510 -0.155 0.000 1.073 4 N CA -0.720 52.242 53.050 -0.146 0.000 0.885 4 N CB 1.726 40.165 38.487 -0.079 0.000 1.421 4 N HN 0.825 nan 8.380 nan 0.000 0.503 5 I N 1.683 122.136 120.570 -0.195 0.000 2.471 5 I HA 0.100 4.270 4.170 0.000 0.000 0.286 5 I C 0.199 176.250 176.117 -0.110 0.000 1.079 5 I CA -0.123 61.078 61.300 -0.166 0.000 1.398 5 I CB 0.635 38.511 38.000 -0.206 0.000 1.403 5 I HN 0.411 nan 8.210 nan 0.000 0.530 6 K N 7.406 127.756 120.400 -0.083 0.000 2.464 6 K HA 0.421 4.741 4.320 0.000 0.000 0.252 6 K C -2.429 174.143 176.600 -0.046 0.000 1.000 6 K CA -1.691 54.562 56.287 -0.057 0.000 0.951 6 K CB 1.021 33.494 32.500 -0.044 0.000 1.183 6 K HN 0.271 nan 8.250 nan 0.000 0.445 7 P HA 0.045 nan 4.420 nan 0.000 0.267 7 P C -0.494 176.794 177.300 -0.020 0.000 1.200 7 P CA -0.011 63.069 63.100 -0.034 0.000 0.772 7 P CB 0.607 32.286 31.700 -0.035 0.000 0.855 8 L N 2.177 123.394 121.223 -0.011 0.000 2.358 8 L HA 0.287 4.628 4.340 0.000 0.000 0.268 8 L C 1.017 177.896 176.870 0.015 0.000 1.032 8 L CA -0.823 54.023 54.840 0.009 0.000 0.805 8 L CB 0.669 42.738 42.059 0.016 0.000 1.253 8 L HN 0.528 nan 8.230 nan 0.000 0.452 9 E N 1.425 121.648 120.200 0.038 0.000 3.289 9 E HA -0.305 4.045 4.350 0.000 0.000 0.386 9 E C 0.088 176.689 176.600 0.003 0.000 1.526 9 E CA 1.738 58.163 56.400 0.042 0.000 1.519 9 E CB -0.959 28.772 29.700 0.051 0.000 1.657 9 E HN 1.004 nan 8.360 nan 0.000 0.479 10 D N 2.104 122.506 120.400 0.003 0.000 2.525 10 D HA 0.211 4.851 4.640 0.000 0.000 0.229 10 D C -0.118 176.175 176.300 -0.012 0.000 1.202 10 D CA -0.049 53.945 54.000 -0.010 0.000 0.828 10 D CB -0.108 40.689 40.800 -0.005 0.000 1.008 10 D HN 0.140 nan 8.370 nan 0.000 0.493 11 K N 0.552 120.943 120.400 -0.013 0.000 2.087 11 K HA 0.644 4.965 4.320 0.000 0.000 0.255 11 K C 0.343 176.925 176.600 -0.029 0.000 0.988 11 K CA -0.785 55.489 56.287 -0.021 0.000 0.915 11 K CB 1.919 34.407 32.500 -0.021 0.000 1.043 11 K HN 0.208 nan 8.250 nan 0.000 0.457 12 I N -1.556 118.991 120.570 -0.040 0.000 2.969 12 I HA 0.459 4.629 4.170 0.000 0.000 0.307 12 I C -1.441 174.644 176.117 -0.054 0.000 1.149 12 I CA -1.478 59.795 61.300 -0.045 0.000 1.008 12 I CB 1.510 39.481 38.000 -0.049 0.000 1.232 12 I HN 0.297 nan 8.210 nan 0.000 0.435 13 L N 4.813 126.013 121.223 -0.039 0.000 2.282 13 L HA 0.698 5.038 4.340 0.000 0.000 0.288 13 L C -0.880 175.989 176.870 -0.001 0.000 1.033 13 L CA -0.283 54.548 54.840 -0.016 0.000 0.807 13 L CB 1.515 43.566 42.059 -0.013 0.000 1.209 13 L HN 0.540 nan 8.230 nan 0.000 0.423 14 V N 4.796 124.696 119.914 -0.024 0.000 2.604 14 V HA 0.419 4.539 4.120 0.000 0.000 0.305 14 V C -0.344 175.743 176.094 -0.011 0.000 1.043 14 V CA -0.695 61.553 62.300 -0.086 0.000 0.888 14 V CB 1.778 33.370 31.823 -0.385 0.000 0.995 14 V HN 0.732 nan 8.190 nan 0.000 0.429 15 Q N 2.642 122.422 119.800 -0.033 0.000 2.360 15 Q HA 0.606 4.946 4.340 0.000 0.000 0.254 15 Q C 0.033 175.964 176.000 -0.116 0.000 0.975 15 Q CA -0.519 55.162 55.803 -0.202 0.000 0.912 15 Q CB 1.426 30.030 28.738 -0.224 0.000 1.212 15 Q HN 0.948 nan 8.270 nan 0.000 0.452 16 A N 4.041 126.797 122.820 -0.107 0.000 2.520 16 A HA 0.054 4.374 4.320 0.000 0.000 0.245 16 A C 0.185 177.756 177.584 -0.022 0.000 1.072 16 A CA -0.124 51.925 52.037 0.022 0.000 0.761 16 A CB 0.173 19.195 19.000 0.037 0.000 1.004 16 A HN 0.901 nan 8.150 nan 0.000 0.499 17 N N 0.627 119.340 118.700 0.023 0.000 2.332 17 N HA 0.024 4.764 4.740 0.000 0.000 0.190 17 N C -0.119 175.390 175.510 -0.003 0.000 1.117 17 N CA 0.049 53.097 53.050 -0.003 0.000 0.883 17 N CB 0.024 38.516 38.487 0.009 0.000 1.089 17 N HN 0.665 nan 8.380 nan 0.000 0.480 18 E N 1.349 121.552 120.200 0.005 0.000 2.436 18 E HA 0.284 4.634 4.350 0.000 0.000 0.262 18 E C -0.040 176.555 176.600 -0.007 0.000 1.063 18 E CA 0.212 56.608 56.400 -0.007 0.000 0.944 18 E CB 0.788 30.480 29.700 -0.014 0.000 0.950 18 E HN 0.229 nan 8.360 nan 0.000 0.444 19 A N 2.310 125.124 122.820 -0.009 0.000 2.469 19 A HA 0.421 4.741 4.320 0.000 0.000 0.299 19 A C -0.394 177.186 177.584 -0.007 0.000 1.098 19 A CA -0.775 51.257 52.037 -0.008 0.000 0.737 19 A CB 0.891 19.885 19.000 -0.009 0.000 1.312 19 A HN 0.540 nan 8.150 nan 0.000 0.414 20 E N 0.447 120.644 120.200 -0.005 0.000 2.422 20 E HA 0.369 4.719 4.350 0.000 0.000 0.260 20 E C -0.288 176.309 176.600 -0.005 0.000 1.108 20 E CA 0.484 56.882 56.400 -0.004 0.000 0.943 20 E CB 0.319 30.018 29.700 -0.001 0.000 0.961 20 E HN 0.616 nan 8.360 nan 0.000 0.443 21 T N -0.906 113.645 114.554 -0.005 0.000 2.890 21 T HA 0.251 4.601 4.350 0.000 0.000 0.295 21 T C -0.067 174.631 174.700 -0.004 0.000 0.993 21 T CA -0.956 61.141 62.100 -0.005 0.000 0.979 21 T CB 1.581 70.445 68.868 -0.007 0.000 0.967 21 T HN 0.320 nan 8.240 nan 0.000 0.441 22 T N 2.563 117.115 114.554 -0.003 0.000 2.698 22 T HA 0.566 4.916 4.350 0.000 0.000 0.295 22 T C 0.738 175.436 174.700 -0.003 0.000 1.007 22 T CA 0.135 62.234 62.100 -0.003 0.000 0.980 22 T CB 0.317 69.183 68.868 -0.002 0.000 1.036 22 T HN 1.025 nan 8.240 nan 0.000 0.526 23 T N -1.058 113.494 114.554 -0.002 0.000 2.905 23 T HA 0.665 5.015 4.350 0.000 0.000 0.283 23 T C 1.389 176.088 174.700 -0.002 0.000 1.031 23 T CA -0.306 61.793 62.100 -0.002 0.000 1.002 23 T CB 0.888 69.755 68.868 -0.002 0.000 1.200 23 T HN 0.557 nan 8.240 nan 0.000 0.560 24 A N 0.252 123.071 122.820 -0.002 0.000 2.186 24 A HA 0.099 4.419 4.320 0.000 0.000 0.219 24 A C 2.044 179.627 177.584 -0.002 0.000 1.159 24 A CA 1.293 53.329 52.037 -0.002 0.000 0.680 24 A CB -1.062 17.936 19.000 -0.002 0.000 0.787 24 A HN 0.705 nan 8.150 nan 0.000 0.467 25 S N -2.158 113.541 115.700 -0.001 0.000 2.554 25 S HA 0.406 4.876 4.470 0.000 0.000 0.226 25 S C 1.278 175.878 174.600 -0.001 0.000 0.980 25 S CA 0.590 58.789 58.200 -0.001 0.000 0.939 25 S CB 0.376 63.576 63.200 -0.001 0.000 0.832 25 S HN 1.522 nan 8.310 nan 0.000 0.486 26 G N 1.197 109.996 108.800 -0.001 0.000 2.159 26 G HA2 -0.215 3.745 3.960 0.000 0.000 0.256 26 G HA3 -0.215 3.745 3.960 0.000 0.000 0.256 26 G C -0.101 174.798 174.900 -0.000 0.000 0.977 26 G CA -0.097 45.003 45.100 -0.001 0.000 0.652 26 G HN 0.372 nan 8.290 nan 0.000 0.531 27 L N 0.328 121.551 121.223 -0.000 0.000 2.439 27 L HA 0.706 5.046 4.340 0.000 0.000 0.261 27 L C 0.569 177.439 176.870 -0.000 0.000 1.153 27 L CA -0.477 54.363 54.840 0.000 0.000 0.808 27 L CB 1.812 43.871 42.059 0.000 0.000 1.126 27 L HN 0.042 nan 8.230 nan 0.000 0.460 28 V N 3.548 123.462 119.914 0.001 0.000 2.638 28 V HA 0.480 4.601 4.120 0.000 0.000 0.306 28 V C -0.683 175.412 176.094 0.002 0.000 1.052 28 V CA -0.546 61.755 62.300 0.001 0.000 0.885 28 V CB 1.884 33.707 31.823 0.001 0.000 0.999 28 V HN 0.433 nan 8.190 nan 0.000 0.424 29 I N 6.961 127.532 120.570 0.001 0.000 2.410 29 I HA 0.540 4.710 4.170 0.000 0.000 0.286 29 I C -1.764 174.354 176.117 0.003 0.000 1.009 29 I CA -1.229 60.072 61.300 0.003 0.000 1.111 29 I CB 1.724 39.725 38.000 0.001 0.000 1.262 29 I HN 0.539 nan 8.210 nan 0.000 0.443 30 P HA 0.313 nan 4.420 nan 0.000 0.282 30 P C -1.054 176.252 177.300 0.010 0.000 1.287 30 P CA -0.382 62.724 63.100 0.009 0.000 0.792 30 P CB 0.906 32.614 31.700 0.012 0.000 1.163 31 D N -0.450 119.959 120.400 0.014 0.000 2.493 31 D HA 0.117 4.757 4.640 0.000 0.000 0.235 31 D C 1.188 177.504 176.300 0.027 0.000 1.117 31 D CA -0.304 53.706 54.000 0.017 0.000 0.930 31 D CB 0.199 41.007 40.800 0.014 0.000 1.010 31 D HN 0.302 nan 8.370 nan 0.000 0.514 32 T N 0.441 115.011 114.554 0.026 0.000 2.674 32 T HA -0.173 4.177 4.350 0.000 0.000 0.265 32 T C 2.084 176.810 174.700 0.044 0.000 1.039 32 T CA 1.057 63.177 62.100 0.033 0.000 1.150 32 T CB -0.494 68.391 68.868 0.027 0.000 0.864 32 T HN 0.240 nan 8.240 nan 0.000 0.427 33 A N 2.152 124.996 122.820 0.039 0.000 1.915 33 A HA -0.194 4.126 4.320 0.000 0.000 0.220 33 A C 1.625 179.254 177.584 0.075 0.000 1.198 33 A CA 2.526 54.592 52.037 0.048 0.000 0.647 33 A CB -0.952 18.063 19.000 0.025 0.000 0.825 33 A HN 0.725 nan 8.150 nan 0.000 0.456 34 K N -2.305 118.134 120.400 0.065 0.000 3.291 34 K HA -0.148 4.172 4.320 0.000 0.000 0.290 34 K C 0.146 176.799 176.600 0.089 0.000 1.235 34 K CA 0.846 57.185 56.287 0.087 0.000 0.848 34 K CB -0.995 31.580 32.500 0.125 0.000 1.295 34 K HN 0.647 nan 8.250 nan 0.000 0.497 35 E N 0.745 120.968 120.200 0.039 0.000 2.447 35 E HA -0.008 4.342 4.350 0.000 0.000 0.195 35 E C 0.585 177.179 176.600 -0.009 0.000 1.028 35 E CA 0.305 56.707 56.400 0.002 0.000 0.876 35 E CB 0.283 29.963 29.700 -0.033 0.000 0.885 35 E HN 0.314 nan 8.360 nan 0.000 0.500 36 K N 2.763 123.157 120.400 -0.010 0.000 2.249 36 K HA 0.155 4.475 4.320 0.000 0.000 0.280 36 K C -2.386 174.177 176.600 -0.062 0.000 1.033 36 K CA -1.728 54.538 56.287 -0.034 0.000 0.946 36 K CB 1.022 33.501 32.500 -0.035 0.000 1.005 36 K HN -0.186 nan 8.250 nan 0.000 0.469 37 P HA 0.094 nan 4.420 nan 0.000 0.276 37 P C -1.129 176.001 177.300 -0.284 0.000 1.244 37 P CA -0.222 62.773 63.100 -0.175 0.000 0.801 37 P CB 1.188 32.810 31.700 -0.130 0.000 1.006 38 Q N -0.373 119.068 119.800 -0.598 0.000 2.587 38 Q HA 0.430 4.771 4.340 0.000 0.000 0.293 38 Q C -0.772 174.819 176.000 -0.682 0.000 1.083 38 Q CA -0.807 54.628 55.803 -0.613 0.000 0.792 38 Q CB 2.353 30.744 28.738 -0.578 0.000 1.484 38 Q HN 0.454 nan 8.270 nan 0.000 0.446 39 E N -0.442 119.596 120.200 -0.269 0.000 2.199 39 E HA 0.664 5.014 4.350 0.000 0.000 0.269 39 E C -1.112 175.582 176.600 0.157 0.000 0.899 39 E CA -0.449 55.926 56.400 -0.042 0.000 0.772 39 E CB 1.556 31.241 29.700 -0.025 0.000 1.155 39 E HN 0.738 nan 8.360 nan 0.000 0.408 40 G N 1.476 110.457 108.800 0.301 0.000 2.731 40 G HA2 0.427 4.387 3.960 0.000 0.000 0.309 40 G HA3 0.427 4.387 3.960 0.000 0.000 0.309 40 G C -1.250 173.724 174.900 0.123 0.000 1.273 40 G CA -0.443 44.797 45.100 0.233 0.000 0.798 40 G HN 0.404 nan 8.290 nan 0.000 0.509 41 T N 0.345 114.932 114.554 0.055 0.000 2.848 41 T HA 0.504 4.854 4.350 0.000 0.000 0.285 41 T C -0.273 174.436 174.700 0.015 0.000 0.995 41 T CA -0.313 61.807 62.100 0.034 0.000 0.970 41 T CB 1.831 70.715 68.868 0.026 0.000 0.976 41 T HN 0.484 nan 8.240 nan 0.000 0.441 42 V N 4.154 124.075 119.914 0.012 0.000 2.479 42 V HA 0.066 4.186 4.120 0.000 0.000 0.281 42 V C 1.152 177.260 176.094 0.023 0.000 1.031 42 V CA 0.179 62.480 62.300 0.001 0.000 1.038 42 V CB 0.650 32.472 31.823 -0.001 0.000 0.981 42 V HN 0.866 nan 8.190 nan 0.000 0.478 43 V N 3.715 123.653 119.914 0.039 0.000 2.795 43 V HA 0.443 4.563 4.120 0.000 0.000 0.243 43 V C 0.803 176.912 176.094 0.025 0.000 1.069 43 V CA 1.165 63.502 62.300 0.062 0.000 1.089 43 V CB 0.269 32.176 31.823 0.140 0.000 0.756 43 V HN 0.925 nan 8.190 nan 0.000 0.471 44 A N 0.259 123.083 122.820 0.005 0.000 2.547 44 A HA 0.726 5.046 4.320 0.000 0.000 0.297 44 A C -1.123 176.448 177.584 -0.022 0.000 1.056 44 A CA -0.221 51.807 52.037 -0.014 0.000 0.688 44 A CB 2.046 21.028 19.000 -0.030 0.000 1.282 44 A HN 0.656 nan 8.150 nan 0.000 0.400 45 V N 0.157 120.056 119.914 -0.024 0.000 2.769 45 V HA 0.973 5.094 4.120 0.000 0.000 0.312 45 V C 0.518 176.593 176.094 -0.031 0.000 1.061 45 V CA 0.049 62.332 62.300 -0.028 0.000 0.931 45 V CB 1.278 33.085 31.823 -0.026 0.000 1.010 45 V HN 1.684 nan 8.190 nan 0.000 0.433 46 G N 2.764 111.545 108.800 -0.032 0.000 2.651 46 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 46 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 46 G C -1.066 173.807 174.900 -0.044 0.000 1.216 46 G CA -0.522 44.559 45.100 -0.031 0.000 0.913 46 G HN 0.721 nan 8.290 nan 0.000 0.535 47 P HA 0.110 nan 4.420 nan 0.000 0.219 47 P C 0.837 178.063 177.300 -0.124 0.000 1.150 47 P CA 1.530 64.576 63.100 -0.089 0.000 0.814 47 P CB 0.207 31.850 31.700 -0.095 0.000 0.787 48 G N 0.381 109.119 108.800 -0.104 0.000 2.406 48 G HA2 -0.005 3.955 3.960 0.000 0.000 0.680 48 G HA3 -0.005 3.955 3.960 0.000 0.000 0.680 48 G C -0.969 173.859 174.900 -0.119 0.000 1.338 48 G CA -0.805 44.231 45.100 -0.107 0.000 0.941 48 G HN 0.490 nan 8.290 nan 0.000 0.633 49 R N -0.525 119.938 120.500 -0.062 0.000 2.438 49 R HA 0.449 4.789 4.340 0.000 0.000 0.287 49 R C -0.464 175.825 176.300 -0.018 0.000 1.077 49 R CA -0.540 55.565 56.100 0.008 0.000 1.034 49 R CB 0.756 31.079 30.300 0.039 0.000 0.993 49 R HN 0.460 nan 8.270 nan 0.000 0.459 50 W N 3.060 124.357 121.300 -0.004 0.000 2.181 50 W HA 0.007 4.667 4.660 -0.000 0.000 0.335 50 W C 0.229 176.747 176.519 -0.002 0.000 1.310 50 W CA 0.205 57.547 57.345 -0.004 0.000 1.226 50 W CB 0.388 29.845 29.460 -0.004 0.000 1.155 50 W HN 0.678 nan 8.180 nan 0.000 0.565 51 D N 0.831 121.360 120.400 0.215 0.000 2.368 51 D HA -0.057 4.583 4.640 0.000 0.000 0.240 51 D C 1.112 177.504 176.300 0.153 0.000 1.169 51 D CA -0.153 53.928 54.000 0.134 0.000 0.906 51 D CB 0.436 41.291 40.800 0.091 0.000 1.187 51 D HN 0.611 nan 8.370 nan 0.000 0.435 52 E N 0.417 120.674 120.200 0.095 0.000 2.171 52 E HA -0.284 4.066 4.350 0.000 0.000 0.197 52 E C 0.783 177.425 176.600 0.070 0.000 0.997 52 E CA 1.514 57.958 56.400 0.072 0.000 0.810 52 E CB -0.291 29.437 29.700 0.047 0.000 0.738 52 E HN 0.440 nan 8.360 nan 0.000 0.467 53 D N 0.543 120.991 120.400 0.080 0.000 2.106 53 D HA -0.108 4.532 4.640 0.000 0.000 0.194 53 D C 1.443 177.795 176.300 0.086 0.000 0.988 53 D CA 2.321 56.365 54.000 0.072 0.000 0.845 53 D CB -0.399 40.448 40.800 0.078 0.000 0.990 53 D HN 0.505 nan 8.370 nan 0.000 0.448 54 G N 0.074 108.975 108.800 0.169 0.000 2.174 54 G HA2 -0.143 3.817 3.960 0.000 0.000 0.140 54 G HA3 -0.143 3.817 3.960 0.000 0.000 0.140 54 G C 0.454 175.567 174.900 0.356 0.000 1.031 54 G CA 0.085 45.296 45.100 0.185 0.000 0.728 54 G HN 0.286 nan 8.290 nan 0.000 0.496 55 E N -0.632 119.800 120.200 0.387 0.000 2.606 55 E HA 0.254 4.604 4.350 0.000 0.000 0.224 55 E C 0.405 177.128 176.600 0.205 0.000 0.930 55 E CA 0.018 56.630 56.400 0.354 0.000 1.125 55 E CB 1.081 30.884 29.700 0.171 0.000 1.123 55 E HN 0.268 nan 8.360 nan 0.000 0.522 56 K N 1.106 121.571 120.400 0.108 0.000 2.535 56 K HA 0.310 4.630 4.320 0.000 0.000 0.250 56 K C -1.173 175.270 176.600 -0.262 0.000 0.948 56 K CA -0.798 55.421 56.287 -0.113 0.000 0.796 56 K CB 1.158 33.633 32.500 -0.043 0.000 1.216 56 K HN -0.188 nan 8.250 nan 0.000 0.432 57 R N 3.974 124.199 120.500 -0.457 0.000 2.298 57 R HA 0.276 4.616 4.340 0.000 0.000 0.310 57 R C -0.002 176.163 176.300 -0.227 0.000 1.068 57 R CA -0.393 55.430 56.100 -0.463 0.000 0.957 57 R CB 0.133 30.107 30.300 -0.544 0.000 1.003 57 R HN 0.600 nan 8.270 nan 0.000 0.454 58 I N 6.031 126.510 120.570 -0.151 0.000 2.406 58 I HA 0.090 4.260 4.170 0.000 0.000 0.293 58 I C -1.690 174.374 176.117 -0.087 0.000 1.101 58 I CA -1.710 59.537 61.300 -0.088 0.000 1.334 58 I CB 0.299 38.270 38.000 -0.048 0.000 1.421 58 I HN 0.149 nan 8.210 nan 0.000 0.513 59 P HA 0.027 nan 4.420 nan 0.000 0.264 59 P C -0.205 177.066 177.300 -0.048 0.000 1.179 59 P CA 0.161 63.219 63.100 -0.069 0.000 0.763 59 P CB 0.494 32.159 31.700 -0.057 0.000 0.806 60 L N 2.389 123.586 121.223 -0.043 0.000 2.479 60 L HA 0.207 4.547 4.340 0.000 0.000 0.249 60 L C 1.190 178.048 176.870 -0.020 0.000 1.178 60 L CA 0.017 54.840 54.840 -0.028 0.000 0.811 60 L CB 0.247 42.289 42.059 -0.027 0.000 1.187 60 L HN 0.339 nan 8.230 nan 0.000 0.480 61 D N 0.213 120.606 120.400 -0.011 0.000 2.424 61 D HA 0.159 4.800 4.640 0.000 0.000 0.220 61 D C -0.478 175.821 176.300 -0.002 0.000 1.150 61 D CA 0.356 54.352 54.000 -0.006 0.000 0.831 61 D CB 0.830 41.630 40.800 -0.000 0.000 0.981 61 D HN 0.227 nan 8.370 nan 0.000 0.500 62 V N -2.065 117.846 119.914 -0.004 0.000 2.735 62 V HA 0.940 5.060 4.120 0.000 0.000 0.310 62 V C -0.515 175.576 176.094 -0.006 0.000 1.061 62 V CA -1.094 61.206 62.300 -0.001 0.000 0.913 62 V CB 1.915 33.739 31.823 0.002 0.000 1.005 62 V HN -0.018 nan 8.190 nan 0.000 0.428 63 A N 2.633 125.452 122.820 -0.002 0.000 2.430 63 A HA 0.793 5.113 4.320 0.000 0.000 0.300 63 A C -0.205 177.379 177.584 0.000 0.000 1.124 63 A CA -0.948 51.087 52.037 -0.004 0.000 0.766 63 A CB 1.048 20.046 19.000 -0.004 0.000 1.328 63 A HN 0.966 nan 8.150 nan 0.000 0.424 64 E N -0.099 120.101 120.200 -0.000 0.000 2.442 64 E HA 0.324 4.675 4.350 0.000 0.000 0.262 64 E C 1.049 177.655 176.600 0.011 0.000 1.004 64 E CA 1.027 57.431 56.400 0.006 0.000 0.928 64 E CB 0.223 29.927 29.700 0.006 0.000 0.937 64 E HN 1.542 nan 8.360 nan 0.000 0.446 65 G N 2.700 111.510 108.800 0.017 0.000 2.241 65 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 65 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 65 G C -0.093 174.818 174.900 0.018 0.000 0.998 65 G CA 0.041 45.152 45.100 0.018 0.000 0.621 65 G HN 0.591 nan 8.290 nan 0.000 0.519 66 D N 1.788 122.198 120.400 0.017 0.000 2.424 66 D HA 0.452 5.092 4.640 0.000 0.000 0.244 66 D C 0.526 176.845 176.300 0.031 0.000 1.134 66 D CA 0.748 54.761 54.000 0.021 0.000 0.881 66 D CB 0.995 41.806 40.800 0.019 0.000 1.191 66 D HN 0.139 nan 8.370 nan 0.000 0.445 67 T N 1.654 116.229 114.554 0.035 0.000 2.771 67 T HA 0.474 4.824 4.350 0.000 0.000 0.291 67 T C 0.271 175.009 174.700 0.065 0.000 0.954 67 T CA -0.649 61.480 62.100 0.049 0.000 1.045 67 T CB 0.877 69.768 68.868 0.038 0.000 0.917 67 T HN 0.226 nan 8.240 nan 0.000 0.484 68 V N 1.187 121.165 119.914 0.108 0.000 3.102 68 V HA 0.739 4.859 4.120 0.000 0.000 0.312 68 V C -0.833 175.377 176.094 0.193 0.000 1.135 68 V CA -1.323 61.058 62.300 0.135 0.000 1.022 68 V CB 1.841 33.751 31.823 0.144 0.000 1.056 68 V HN 0.796 nan 8.190 nan 0.000 0.436 69 I N 2.779 123.430 120.570 0.135 0.000 2.441 69 I HA 0.732 4.903 4.170 0.000 0.000 0.295 69 I C -0.721 175.462 176.117 0.110 0.000 0.994 69 I CA -0.579 60.738 61.300 0.029 0.000 1.144 69 I CB 1.745 39.737 38.000 -0.014 0.000 1.314 69 I HN 0.965 nan 8.210 nan 0.000 0.445 70 Y N 2.635 122.946 120.300 0.017 0.000 2.670 70 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 70 Y C -0.778 175.141 175.900 0.032 0.000 1.185 70 Y CA -1.321 56.794 58.100 0.025 0.000 1.053 70 Y CB 1.227 39.702 38.460 0.025 0.000 1.298 70 Y HN 0.367 nan 8.280 nan 0.000 0.459 71 S N 0.408 116.238 115.700 0.216 0.000 2.462 71 S HA 0.367 4.837 4.470 0.000 0.000 0.294 71 S C 0.145 174.911 174.600 0.278 0.000 1.144 71 S CA -0.750 57.543 58.200 0.155 0.000 1.088 71 S CB 1.005 64.295 63.200 0.150 0.000 1.009 71 S HN 0.781 nan 8.310 nan 0.000 0.484 72 K N 2.743 123.276 120.400 0.222 0.000 2.296 72 K HA -0.008 4.312 4.320 0.000 0.000 0.200 72 K C 0.000 176.715 176.600 0.191 0.000 1.048 72 K CA 0.284 56.712 56.287 0.235 0.000 0.966 72 K CB -0.110 32.497 32.500 0.178 0.000 0.754 72 K HN 0.707 nan 8.250 nan 0.000 0.466 73 Y N 1.654 121.997 120.300 0.071 0.000 2.805 73 Y HA -0.017 4.533 4.550 0.000 0.000 0.331 73 Y C 1.269 177.199 175.900 0.050 0.000 1.241 73 Y CA 1.142 59.271 58.100 0.049 0.000 1.546 73 Y CB 0.090 38.572 38.460 0.036 0.000 1.248 73 Y HN 0.432 nan 8.280 nan 0.000 0.559 74 G N 3.186 111.680 108.800 -0.511 0.000 2.205 74 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 74 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 74 G C 0.562 175.366 174.900 -0.161 0.000 0.980 74 G CA 0.121 44.966 45.100 -0.424 0.000 0.632 74 G HN 1.272 nan 8.290 nan 0.000 0.533 75 G N -0.658 108.101 108.800 -0.068 0.000 2.539 75 G HA2 0.562 4.522 3.960 0.000 0.000 0.258 75 G HA3 0.562 4.522 3.960 0.000 0.000 0.258 75 G C -0.185 174.705 174.900 -0.016 0.000 1.202 75 G CA 0.701 45.790 45.100 -0.017 0.000 0.851 75 G HN 0.624 nan 8.290 nan 0.000 0.556 76 T N 0.678 115.227 114.554 -0.009 0.000 2.792 76 T HA 0.316 4.666 4.350 0.000 0.000 0.280 76 T C -0.115 174.599 174.700 0.022 0.000 0.990 76 T CA -0.415 61.684 62.100 -0.001 0.000 0.960 76 T CB 1.757 70.618 68.868 -0.012 0.000 0.939 76 T HN 0.617 nan 8.240 nan 0.000 0.439 77 E N 3.277 123.498 120.200 0.035 0.000 2.338 77 E HA 0.306 4.656 4.350 0.000 0.000 0.272 77 E C -0.842 175.798 176.600 0.066 0.000 1.029 77 E CA -0.410 56.026 56.400 0.059 0.000 0.872 77 E CB 0.434 30.168 29.700 0.057 0.000 1.015 77 E HN 0.335 nan 8.360 nan 0.000 0.417 78 I N 4.614 125.250 120.570 0.109 0.000 2.529 78 I HA 0.206 4.376 4.170 0.000 0.000 0.284 78 I C -0.792 175.459 176.117 0.223 0.000 1.088 78 I CA -0.555 60.814 61.300 0.115 0.000 1.062 78 I CB 1.595 39.629 38.000 0.057 0.000 1.218 78 I HN 0.530 nan 8.210 nan 0.000 0.442 79 K N 6.456 126.970 120.400 0.190 0.000 2.240 79 K HA 0.502 4.822 4.320 0.000 0.000 0.271 79 K C -1.336 175.435 176.600 0.286 0.000 1.018 79 K CA -0.586 55.846 56.287 0.241 0.000 0.874 79 K CB 2.231 34.817 32.500 0.144 0.000 1.098 79 K HN 0.483 nan 8.250 nan 0.000 0.458 80 Y N 2.352 122.757 120.300 0.176 0.000 2.421 80 Y HA 0.117 4.667 4.550 0.000 0.000 0.339 80 Y C 0.052 176.034 175.900 0.137 0.000 0.996 80 Y CA -0.510 57.643 58.100 0.089 0.000 1.046 80 Y CB 1.341 39.780 38.460 -0.036 0.000 1.226 80 Y HN 0.856 nan 8.280 nan 0.000 0.445 81 N N 3.427 121.854 118.700 -0.454 0.000 2.732 81 N HA -0.303 4.437 4.740 0.000 0.000 0.250 81 N C 0.966 176.424 175.510 -0.087 0.000 1.097 81 N CA 0.851 53.704 53.050 -0.329 0.000 0.812 81 N CB -0.863 37.446 38.487 -0.297 0.000 1.148 81 N HN 1.205 nan 8.380 nan 0.000 0.572 82 G N -0.044 108.756 108.800 0.001 0.000 2.234 82 G HA2 -0.356 3.605 3.960 0.000 0.000 0.260 82 G HA3 -0.356 3.605 3.960 0.000 0.000 0.260 82 G C 0.005 174.954 174.900 0.081 0.000 0.987 82 G CA 0.656 45.786 45.100 0.051 0.000 0.625 82 G HN 0.450 nan 8.290 nan 0.000 0.532 83 E N 1.961 122.235 120.200 0.123 0.000 2.480 83 E HA 0.345 4.695 4.350 0.000 0.000 0.258 83 E C 0.722 177.321 176.600 -0.002 0.000 0.984 83 E CA 0.208 56.623 56.400 0.025 0.000 0.930 83 E CB 0.192 29.937 29.700 0.074 0.000 0.936 83 E HN 0.571 nan 8.360 nan 0.000 0.466 84 E N 2.964 123.078 120.200 -0.144 0.000 2.316 84 E HA 0.152 4.502 4.350 0.000 0.000 0.275 84 E C -0.691 175.757 176.600 -0.254 0.000 1.029 84 E CA 0.077 56.438 56.400 -0.064 0.000 0.871 84 E CB 0.561 30.238 29.700 -0.038 0.000 1.022 84 E HN 0.394 nan 8.360 nan 0.000 0.418 85 Y N 1.242 121.565 120.300 0.037 0.000 2.605 85 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 85 Y C -0.567 175.330 175.900 -0.004 0.000 1.036 85 Y CA -1.104 57.004 58.100 0.013 0.000 1.065 85 Y CB 1.406 39.873 38.460 0.012 0.000 1.288 85 Y HN 0.360 nan 8.280 nan 0.000 0.481 86 L N 1.940 123.239 121.223 0.126 0.000 2.431 86 L HA 0.647 4.987 4.340 0.000 0.000 0.266 86 L C -1.670 175.191 176.870 -0.014 0.000 0.978 86 L CA -0.412 54.446 54.840 0.031 0.000 0.822 86 L CB 1.709 43.751 42.059 -0.028 0.000 1.310 86 L HN 0.532 nan 8.230 nan 0.000 0.409 87 I N 6.254 126.815 120.570 -0.015 0.000 2.330 87 I HA 0.477 4.647 4.170 0.000 0.000 0.289 87 I C -0.589 175.502 176.117 -0.044 0.000 1.001 87 I CA -0.530 60.748 61.300 -0.035 0.000 1.193 87 I CB 1.072 39.055 38.000 -0.028 0.000 1.345 87 I HN 0.528 nan 8.210 nan 0.000 0.461 88 L N 2.699 123.885 121.223 -0.061 0.000 2.359 88 L HA 0.699 5.039 4.340 0.000 0.000 0.256 88 L C -0.285 176.565 176.870 -0.033 0.000 1.026 88 L CA -0.754 54.059 54.840 -0.045 0.000 0.828 88 L CB 1.938 43.968 42.059 -0.047 0.000 1.406 88 L HN 0.339 nan 8.230 nan 0.000 0.413 89 S N 0.011 115.703 115.700 -0.014 0.000 2.565 89 S HA 0.493 4.963 4.470 0.000 0.000 0.276 89 S C 1.210 175.813 174.600 0.004 0.000 1.326 89 S CA 0.128 58.326 58.200 -0.004 0.000 1.045 89 S CB 1.396 64.599 63.200 0.005 0.000 0.918 89 S HN 0.921 nan 8.310 nan 0.000 0.505 90 A N 4.889 127.710 122.820 0.001 0.000 2.131 90 A HA -0.097 4.223 4.320 0.000 0.000 0.220 90 A C 1.951 179.549 177.584 0.023 0.000 1.158 90 A CA 1.268 53.308 52.037 0.006 0.000 0.665 90 A CB -0.411 18.588 19.000 -0.001 0.000 0.795 90 A HN 0.945 nan 8.150 nan 0.000 0.460 91 R N -0.346 120.170 120.500 0.027 0.000 2.235 91 R HA -0.012 4.328 4.340 0.000 0.000 0.213 91 R C 0.418 176.751 176.300 0.055 0.000 1.059 91 R CA 1.075 57.197 56.100 0.037 0.000 0.997 91 R CB -0.206 30.115 30.300 0.036 0.000 0.884 91 R HN 0.302 nan 8.270 nan 0.000 0.462 92 D N 0.193 120.632 120.400 0.066 0.000 2.349 92 D HA 0.021 4.661 4.640 0.000 0.000 0.215 92 D C -0.153 176.225 176.300 0.129 0.000 1.016 92 D CA 0.393 54.454 54.000 0.102 0.000 0.870 92 D CB 0.418 41.288 40.800 0.117 0.000 0.917 92 D HN -0.081 nan 8.370 nan 0.000 0.524 93 V N 2.231 122.205 119.914 0.099 0.000 2.427 93 V HA 0.094 4.214 4.120 0.000 0.000 0.268 93 V C 1.615 177.761 176.094 0.087 0.000 1.046 93 V CA -0.099 62.270 62.300 0.116 0.000 0.970 93 V CB 1.180 33.047 31.823 0.073 0.000 1.001 93 V HN 0.013 nan 8.190 nan 0.000 0.476 94 L N 3.745 125.023 121.223 0.091 0.000 2.102 94 L HA 0.423 4.763 4.340 0.000 0.000 0.202 94 L C 1.041 177.937 176.870 0.044 0.000 1.076 94 L CA 1.321 56.195 54.840 0.056 0.000 0.761 94 L CB -0.144 41.940 42.059 0.041 0.000 0.921 94 L HN 0.768 nan 8.230 nan 0.000 0.444 95 A N -1.048 121.802 122.820 0.049 0.000 2.610 95 A HA 0.643 4.963 4.320 0.000 0.000 0.291 95 A C -1.421 176.190 177.584 0.044 0.000 1.086 95 A CA -0.432 51.627 52.037 0.037 0.000 0.677 95 A CB 1.418 20.432 19.000 0.024 0.000 1.278 95 A HN -0.206 nan 8.150 nan 0.000 0.414 96 V N 0.850 120.784 119.914 0.034 0.000 2.435 96 V HA 0.503 4.623 4.120 0.000 0.000 0.290 96 V C -0.313 175.796 176.094 0.026 0.000 1.030 96 V CA -0.526 61.795 62.300 0.034 0.000 0.881 96 V CB 1.512 33.350 31.823 0.026 0.000 0.983 96 V HN 0.662 nan 8.190 nan 0.000 0.445 97 V N 4.671 124.603 119.914 0.029 0.000 2.370 97 V HA 0.623 4.743 4.120 0.000 0.000 0.279 97 V C 0.252 176.357 176.094 0.017 0.000 1.029 97 V CA -0.170 62.142 62.300 0.020 0.000 0.870 97 V CB 1.394 33.228 31.823 0.020 0.000 0.984 97 V HN 1.031 nan 8.190 nan 0.000 0.451 98 S N 4.250 119.957 115.700 0.013 0.000 2.599 98 S HA 0.860 5.330 4.470 0.000 0.000 0.294 98 S C -0.750 173.855 174.600 0.008 0.000 1.094 98 S CA -1.047 57.159 58.200 0.011 0.000 0.931 98 S CB 2.571 65.777 63.200 0.010 0.000 1.093 98 S HN 0.437 nan 8.310 nan 0.000 0.488 99 K N 0.000 120.404 120.400 0.007 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.005 0.000 0.838 99 K CB 0.000 32.503 32.500 0.005 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543