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_B 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 0.000 176.694 176.600 0.156 0.000 0.988 2 K CA 0.000 56.430 56.287 0.238 0.000 0.838 2 K CB 0.000 32.578 32.500 0.131 0.000 1.064 3 V N 0.240 120.217 119.914 0.106 0.000 3.336 3 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 3 V C 0.091 176.074 176.094 -0.186 0.000 1.073 3 V CA -0.591 61.625 62.300 -0.139 0.000 1.074 3 V CB 1.402 33.003 31.823 -0.371 0.000 1.161 3 V HN 0.761 nan 8.190 nan 0.000 0.460 4 N N 0.681 119.273 118.700 -0.181 0.000 2.519 4 N HA 0.425 5.165 4.740 -0.000 0.000 0.286 4 N C -1.451 173.955 175.510 -0.173 0.000 1.079 4 N CA -0.505 52.449 53.050 -0.160 0.000 0.878 4 N CB 1.541 39.973 38.487 -0.092 0.000 1.375 4 N HN 0.749 nan 8.380 nan 0.000 0.514 5 I N 2.774 123.216 120.570 -0.214 0.000 2.342 5 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 5 I C 0.016 176.053 176.117 -0.133 0.000 1.010 5 I CA -0.261 60.927 61.300 -0.188 0.000 1.308 5 I CB 0.984 38.840 38.000 -0.239 0.000 1.400 5 I HN 0.193 nan 8.210 nan 0.000 0.488 6 K N 7.251 127.590 120.400 -0.102 0.000 2.464 6 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 6 K C -2.426 174.133 176.600 -0.069 0.000 1.000 6 K CA -1.516 54.724 56.287 -0.078 0.000 0.951 6 K CB 0.962 33.424 32.500 -0.063 0.000 1.183 6 K HN 0.254 nan 8.250 nan 0.000 0.445 7 P HA -0.001 nan 4.420 nan 0.000 0.267 7 P C -0.631 176.638 177.300 -0.052 0.000 1.200 7 P CA -0.050 63.014 63.100 -0.061 0.000 0.772 7 P CB 0.604 32.267 31.700 -0.062 0.000 0.855 8 L N 1.696 122.893 121.223 -0.043 0.000 2.387 8 L HA 0.271 4.611 4.340 -0.000 0.000 0.266 8 L C 1.225 178.072 176.870 -0.037 0.000 1.059 8 L CA -0.707 54.113 54.840 -0.033 0.000 0.801 8 L CB 0.645 42.694 42.059 -0.016 0.000 1.223 8 L HN 0.427 nan 8.230 nan 0.000 0.456 9 E N 1.146 121.323 120.200 -0.038 0.000 3.360 9 E HA -0.321 4.029 4.350 -0.000 0.000 0.397 9 E C 0.238 176.796 176.600 -0.070 0.000 1.549 9 E CA 2.126 58.496 56.400 -0.050 0.000 1.539 9 E CB -0.624 29.068 29.700 -0.013 0.000 1.621 9 E HN 0.953 nan 8.360 nan 0.000 0.465 10 D N 0.942 121.312 120.400 -0.051 0.000 2.525 10 D HA 0.154 4.794 4.640 -0.000 0.000 0.229 10 D C -0.346 175.928 176.300 -0.043 0.000 1.202 10 D CA -0.002 53.967 54.000 -0.051 0.000 0.828 10 D CB -0.197 40.579 40.800 -0.039 0.000 1.008 10 D HN 0.152 nan 8.370 nan 0.000 0.493 11 K N 0.627 121.000 120.400 -0.044 0.000 2.118 11 K HA 0.612 4.932 4.320 -0.000 0.000 0.264 11 K C 0.373 176.940 176.600 -0.054 0.000 1.000 11 K CA -0.716 55.544 56.287 -0.046 0.000 0.929 11 K CB 1.875 34.349 32.500 -0.043 0.000 1.021 11 K HN 0.211 nan 8.250 nan 0.000 0.463 12 I N -1.388 119.145 120.570 -0.061 0.000 2.969 12 I HA 0.464 4.634 4.170 -0.000 0.000 0.307 12 I C -1.456 174.616 176.117 -0.074 0.000 1.149 12 I CA -1.483 59.777 61.300 -0.066 0.000 1.008 12 I CB 1.519 39.479 38.000 -0.067 0.000 1.232 12 I HN 0.305 nan 8.210 nan 0.000 0.435 13 L N 4.713 125.898 121.223 -0.062 0.000 2.282 13 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 13 L C -0.883 175.975 176.870 -0.021 0.000 1.033 13 L CA -0.278 54.537 54.840 -0.042 0.000 0.807 13 L CB 1.517 43.545 42.059 -0.052 0.000 1.209 13 L HN 0.540 nan 8.230 nan 0.000 0.423 14 V N 4.702 124.598 119.914 -0.031 0.000 2.680 14 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 14 V C -0.413 175.695 176.094 0.024 0.000 1.052 14 V CA -0.700 61.554 62.300 -0.076 0.000 0.908 14 V CB 1.813 33.418 31.823 -0.364 0.000 1.001 14 V HN 0.765 nan 8.190 nan 0.000 0.431 15 Q N 2.549 122.351 119.800 0.004 0.000 2.360 15 Q HA 0.619 4.959 4.340 -0.000 0.000 0.254 15 Q C 0.030 175.971 176.000 -0.099 0.000 0.975 15 Q CA -0.598 55.113 55.803 -0.154 0.000 0.912 15 Q CB 1.363 30.012 28.738 -0.148 0.000 1.212 15 Q HN 0.965 nan 8.270 nan 0.000 0.452 16 A N 4.456 127.215 122.820 -0.102 0.000 2.505 16 A HA 0.023 4.343 4.320 -0.000 0.000 0.271 16 A C 0.092 177.667 177.584 -0.016 0.000 1.112 16 A CA -0.042 52.006 52.037 0.019 0.000 0.781 16 A CB -0.014 18.998 19.000 0.021 0.000 1.059 16 A HN 0.838 nan 8.150 nan 0.000 0.508 17 N N 1.831 120.549 118.700 0.030 0.000 2.295 17 N HA 0.044 4.784 4.740 -0.000 0.000 0.221 17 N C -0.237 175.274 175.510 0.003 0.000 1.129 17 N CA 0.151 53.204 53.050 0.005 0.000 0.836 17 N CB 0.465 38.963 38.487 0.019 0.000 1.040 17 N HN 0.650 nan 8.380 nan 0.000 0.494 18 E N 0.672 120.875 120.200 0.006 0.000 2.318 18 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 18 E C -0.332 176.262 176.600 -0.009 0.000 1.069 18 E CA -0.516 55.881 56.400 -0.005 0.000 0.893 18 E CB 1.828 31.526 29.700 -0.003 0.000 1.076 18 E HN 0.095 nan 8.360 nan 0.000 0.414 19 A N 1.931 124.745 122.820 -0.011 0.000 2.408 19 A HA 0.426 4.746 4.320 -0.000 0.000 0.295 19 A C -0.688 176.891 177.584 -0.008 0.000 1.040 19 A CA -0.786 51.246 52.037 -0.009 0.000 0.707 19 A CB 0.757 19.751 19.000 -0.010 0.000 1.235 19 A HN 0.426 nan 8.150 nan 0.000 0.418 20 E N 1.206 121.403 120.200 -0.006 0.000 2.467 20 E HA 0.281 4.631 4.350 -0.000 0.000 0.264 20 E C 0.923 177.520 176.600 -0.006 0.000 1.020 20 E CA 0.928 57.326 56.400 -0.004 0.000 0.945 20 E CB 0.328 30.027 29.700 -0.002 0.000 0.942 20 E HN 0.689 nan 8.360 nan 0.000 0.449 21 T N -0.675 113.875 114.554 -0.006 0.000 2.889 21 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 21 T C 0.014 174.711 174.700 -0.005 0.000 0.995 21 T CA -0.948 61.148 62.100 -0.007 0.000 1.092 21 T CB 0.935 69.798 68.868 -0.008 0.000 0.954 21 T HN 0.216 nan 8.240 nan 0.000 0.506 22 T N 3.387 117.938 114.554 -0.005 0.000 2.771 22 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 22 T C 0.670 175.367 174.700 -0.004 0.000 0.982 22 T CA -0.726 61.371 62.100 -0.004 0.000 0.978 22 T CB 1.011 69.877 68.868 -0.004 0.000 0.930 22 T HN 0.971 nan 8.240 nan 0.000 0.447 23 T N 0.458 115.010 114.554 -0.003 0.000 2.899 23 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 23 T C 1.747 176.445 174.700 -0.003 0.000 1.033 23 T CA -0.442 61.657 62.100 -0.003 0.000 1.084 23 T CB 0.954 69.821 68.868 -0.002 0.000 0.979 23 T HN 0.541 nan 8.240 nan 0.000 0.532 24 A N 1.787 124.605 122.820 -0.003 0.000 1.978 24 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 24 A C 2.506 180.089 177.584 -0.002 0.000 1.170 24 A CA 1.772 53.807 52.037 -0.003 0.000 0.636 24 A CB -1.278 17.720 19.000 -0.003 0.000 0.810 24 A HN 0.823 nan 8.150 nan 0.000 0.448 25 S N -1.870 113.829 115.700 -0.002 0.000 2.555 25 S HA 0.290 4.760 4.470 -0.000 0.000 0.230 25 S C 1.451 176.050 174.600 -0.001 0.000 0.978 25 S CA 1.062 59.261 58.200 -0.002 0.000 0.934 25 S CB -0.030 63.169 63.200 -0.001 0.000 0.766 25 S HN 1.628 nan 8.310 nan 0.000 0.533 26 G N 0.210 109.009 108.800 -0.002 0.000 2.184 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 26 G C -0.227 174.672 174.900 -0.001 0.000 0.995 26 G CA -0.511 44.589 45.100 -0.001 0.000 0.651 26 G HN 0.303 nan 8.290 nan 0.000 0.511 27 L N 1.005 122.227 121.223 -0.001 0.000 2.395 27 L HA 0.670 5.010 4.340 -0.000 0.000 0.269 27 L C 0.603 177.473 176.870 -0.001 0.000 1.133 27 L CA -0.583 54.257 54.840 -0.001 0.000 0.812 27 L CB 1.808 43.867 42.059 -0.000 0.000 1.125 27 L HN -0.009 nan 8.230 nan 0.000 0.452 28 V N 4.431 124.345 119.914 -0.000 0.000 2.409 28 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 28 V C -0.030 176.064 176.094 0.001 0.000 1.020 28 V CA -0.474 61.825 62.300 -0.000 0.000 0.848 28 V CB 1.522 33.344 31.823 -0.000 0.000 0.990 28 V HN 0.479 nan 8.190 nan 0.000 0.430 29 I N 7.836 128.406 120.570 0.000 0.000 2.339 29 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 29 I C -1.873 174.245 176.117 0.002 0.000 0.994 29 I CA -1.829 59.472 61.300 0.001 0.000 1.191 29 I CB 2.392 40.393 38.000 0.000 0.000 1.343 29 I HN 0.457 nan 8.210 nan 0.000 0.458 30 P HA 0.071 nan 4.420 nan 0.000 0.274 30 P C -1.017 176.286 177.300 0.006 0.000 1.260 30 P CA -0.247 62.857 63.100 0.006 0.000 0.793 30 P CB 0.519 32.224 31.700 0.009 0.000 1.048 31 D N -1.843 118.561 120.400 0.007 0.000 2.781 31 D HA 0.046 4.686 4.640 -0.000 0.000 0.254 31 D C 0.920 177.229 176.300 0.015 0.000 1.213 31 D CA -0.501 53.503 54.000 0.007 0.000 0.994 31 D CB -0.924 39.877 40.800 0.001 0.000 1.019 31 D HN 0.210 nan 8.370 nan 0.000 0.514 32 T N -2.763 111.801 114.554 0.017 0.000 3.025 32 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 32 T C 1.239 175.956 174.700 0.028 0.000 1.126 32 T CA 0.228 62.343 62.100 0.025 0.000 1.105 32 T CB -0.423 68.458 68.868 0.022 0.000 0.884 32 T HN 0.454 nan 8.240 nan 0.000 0.522 33 A N 2.118 124.949 122.820 0.018 0.000 2.524 33 A HA 0.135 4.455 4.320 -0.000 0.000 0.271 33 A C 1.511 179.113 177.584 0.030 0.000 1.097 33 A CA -0.195 51.851 52.037 0.015 0.000 0.791 33 A CB 0.096 19.096 19.000 -0.000 0.000 1.028 33 A HN 0.298 nan 8.150 nan 0.000 0.518 34 K N 2.215 122.644 120.400 0.048 0.000 2.243 34 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 34 K C 1.509 178.152 176.600 0.072 0.000 1.051 34 K CA 1.387 57.730 56.287 0.093 0.000 0.970 34 K CB 0.169 32.760 32.500 0.151 0.000 0.755 34 K HN 0.916 nan 8.250 nan 0.000 0.465 35 E N 1.630 121.837 120.200 0.013 0.000 2.371 35 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 35 E C 0.358 176.947 176.600 -0.019 0.000 1.012 35 E CA 0.134 56.522 56.400 -0.020 0.000 0.860 35 E CB 0.323 29.992 29.700 -0.052 0.000 0.811 35 E HN -0.019 nan 8.360 nan 0.000 0.502 36 K N 2.868 123.257 120.400 -0.018 0.000 2.363 36 K HA 0.094 4.414 4.320 -0.000 0.000 0.289 36 K C -2.292 174.268 176.600 -0.067 0.000 1.063 36 K CA -1.762 54.502 56.287 -0.038 0.000 0.967 36 K CB 0.607 33.087 32.500 -0.034 0.000 0.987 36 K HN 0.029 nan 8.250 nan 0.000 0.473 37 P HA 0.029 nan 4.420 nan 0.000 0.274 37 P C -1.016 176.119 177.300 -0.276 0.000 1.237 37 P CA -0.085 62.911 63.100 -0.173 0.000 0.793 37 P CB 1.089 32.714 31.700 -0.126 0.000 0.977 38 Q N -0.331 119.127 119.800 -0.569 0.000 2.587 38 Q HA 0.436 4.776 4.340 -0.000 0.000 0.293 38 Q C -0.757 174.871 176.000 -0.619 0.000 1.083 38 Q CA -0.820 54.642 55.803 -0.569 0.000 0.792 38 Q CB 2.222 30.630 28.738 -0.550 0.000 1.484 38 Q HN 0.456 nan 8.270 nan 0.000 0.446 39 E N -0.210 119.841 120.200 -0.248 0.000 2.176 39 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 39 E C -1.207 175.483 176.600 0.151 0.000 0.893 39 E CA -0.436 55.944 56.400 -0.033 0.000 0.761 39 E CB 1.358 31.046 29.700 -0.020 0.000 1.133 39 E HN 0.728 nan 8.360 nan 0.000 0.409 40 G N 1.777 110.778 108.800 0.334 0.000 2.788 40 G HA2 0.443 4.403 3.960 -0.000 0.000 0.293 40 G HA3 0.443 4.403 3.960 -0.000 0.000 0.293 40 G C -1.124 173.855 174.900 0.132 0.000 1.392 40 G CA -0.464 44.789 45.100 0.254 0.000 0.810 40 G HN 0.382 nan 8.290 nan 0.000 0.508 41 T N 0.427 115.017 114.554 0.061 0.000 2.823 41 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 41 T C 0.036 174.746 174.700 0.016 0.000 0.998 41 T CA -0.278 61.844 62.100 0.037 0.000 0.994 41 T CB 1.710 70.597 68.868 0.031 0.000 0.960 41 T HN 0.412 nan 8.240 nan 0.000 0.448 42 V N 4.212 124.131 119.914 0.009 0.000 2.521 42 V HA 0.080 4.200 4.120 -0.000 0.000 0.286 42 V C 1.063 177.167 176.094 0.017 0.000 1.034 42 V CA 0.119 62.416 62.300 -0.005 0.000 1.045 42 V CB 0.874 32.691 31.823 -0.011 0.000 0.974 42 V HN 0.853 nan 8.190 nan 0.000 0.480 43 V N 3.465 123.397 119.914 0.029 0.000 3.212 43 V HA 0.493 4.613 4.120 -0.000 0.000 0.244 43 V C 0.722 176.818 176.094 0.003 0.000 1.151 43 V CA 1.052 63.380 62.300 0.046 0.000 1.119 43 V CB 0.417 32.312 31.823 0.120 0.000 0.838 43 V HN 0.936 nan 8.190 nan 0.000 0.470 44 A N 0.274 123.083 122.820 -0.018 0.000 2.574 44 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 44 A C -1.184 176.373 177.584 -0.044 0.000 1.062 44 A CA -0.177 51.837 52.037 -0.039 0.000 0.686 44 A CB 2.093 21.056 19.000 -0.061 0.000 1.285 44 A HN 0.689 nan 8.150 nan 0.000 0.403 45 V N -0.354 119.532 119.914 -0.047 0.000 2.876 45 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 45 V C 0.426 176.486 176.094 -0.058 0.000 1.085 45 V CA -0.014 62.256 62.300 -0.051 0.000 0.945 45 V CB 1.341 33.137 31.823 -0.046 0.000 1.017 45 V HN 1.752 nan 8.190 nan 0.000 0.428 46 G N 2.197 110.959 108.800 -0.062 0.000 2.599 46 G HA2 0.527 4.487 3.960 -0.000 0.000 0.264 46 G HA3 0.527 4.487 3.960 -0.000 0.000 0.264 46 G C -1.084 173.764 174.900 -0.086 0.000 1.200 46 G CA -0.694 44.364 45.100 -0.070 0.000 0.896 46 G HN 0.723 nan 8.290 nan 0.000 0.536 47 P HA 0.100 nan 4.420 nan 0.000 0.219 47 P C 0.835 178.026 177.300 -0.181 0.000 1.150 47 P CA 1.523 64.536 63.100 -0.144 0.000 0.814 47 P CB 0.236 31.835 31.700 -0.169 0.000 0.787 48 G N -0.748 107.944 108.800 -0.180 0.000 2.362 48 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.656 48 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.656 48 G C -1.484 173.279 174.900 -0.228 0.000 1.376 48 G CA -0.971 44.021 45.100 -0.181 0.000 0.971 48 G HN 0.265 nan 8.290 nan 0.000 0.636 49 R N -0.772 119.634 120.500 -0.156 0.000 2.459 49 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 49 R C -0.084 176.143 176.300 -0.122 0.000 1.050 49 R CA -0.583 55.454 56.100 -0.105 0.000 1.055 49 R CB 0.620 30.910 30.300 -0.017 0.000 1.045 49 R HN 0.546 nan 8.270 nan 0.000 0.495 50 W N 3.155 124.452 121.300 -0.006 0.000 2.170 50 W HA -0.011 4.649 4.660 -0.000 0.000 0.336 50 W C 0.637 177.154 176.519 -0.003 0.000 1.283 50 W CA -0.335 57.007 57.345 -0.005 0.000 1.224 50 W CB 0.457 29.913 29.460 -0.005 0.000 1.132 50 W HN 0.618 nan 8.180 nan 0.000 0.571 51 D N 0.698 121.289 120.400 0.319 0.000 2.447 51 D HA -0.008 4.632 4.640 -0.000 0.000 0.265 51 D C 0.804 177.193 176.300 0.148 0.000 1.250 51 D CA -0.207 53.898 54.000 0.174 0.000 1.046 51 D CB 0.160 41.041 40.800 0.134 0.000 1.095 51 D HN 0.576 nan 8.370 nan 0.000 0.555 52 E N -0.527 119.725 120.200 0.088 0.000 2.169 52 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 52 E C -0.077 176.545 176.600 0.036 0.000 1.016 52 E CA 1.333 57.766 56.400 0.054 0.000 0.817 52 E CB -0.036 29.686 29.700 0.037 0.000 0.736 52 E HN 0.463 nan 8.360 nan 0.000 0.462 53 D N -1.159 119.266 120.400 0.042 0.000 2.350 53 D HA 0.179 4.819 4.640 -0.000 0.000 0.238 53 D C 0.105 176.393 176.300 -0.021 0.000 0.989 53 D CA -0.375 53.624 54.000 -0.003 0.000 0.921 53 D CB 1.540 42.342 40.800 0.004 0.000 1.297 53 D HN 0.057 nan 8.370 nan 0.000 0.490 54 G N 0.903 109.609 108.800 -0.156 0.000 3.180 54 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.252 54 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.252 54 G C 0.636 175.435 174.900 -0.169 0.000 0.871 54 G CA 0.136 45.001 45.100 -0.392 0.000 1.979 54 G HN 0.373 nan 8.290 nan 0.000 0.624 55 E N 0.113 120.394 120.200 0.135 0.000 2.118 55 E HA 0.195 4.545 4.350 -0.000 0.000 0.203 55 E C 0.506 177.371 176.600 0.440 0.000 0.958 55 E CA 0.040 56.571 56.400 0.218 0.000 0.957 55 E CB 0.623 30.403 29.700 0.133 0.000 1.205 55 E HN 0.156 nan 8.360 nan 0.000 0.494 56 K N 0.629 121.231 120.400 0.337 0.000 2.281 56 K HA 0.347 4.667 4.320 -0.000 0.000 0.242 56 K C -0.725 175.873 176.600 -0.003 0.000 0.971 56 K CA -0.778 55.610 56.287 0.170 0.000 0.834 56 K CB 1.461 34.002 32.500 0.068 0.000 1.181 56 K HN -0.094 nan 8.250 nan 0.000 0.435 57 R N 2.139 122.471 120.500 -0.279 0.000 2.297 57 R HA 0.310 4.650 4.340 -0.000 0.000 0.308 57 R C -0.149 176.040 176.300 -0.185 0.000 1.029 57 R CA -0.460 55.397 56.100 -0.404 0.000 0.929 57 R CB 0.203 30.177 30.300 -0.542 0.000 1.046 57 R HN 0.544 nan 8.270 nan 0.000 0.461 58 I N 5.517 126.007 120.570 -0.134 0.000 2.347 58 I HA 0.121 4.291 4.170 -0.000 0.000 0.294 58 I C -1.713 174.352 176.117 -0.087 0.000 1.090 58 I CA -1.737 59.518 61.300 -0.075 0.000 1.314 58 I CB 0.350 38.324 38.000 -0.042 0.000 1.423 58 I HN 0.157 nan 8.210 nan 0.000 0.503 59 P HA 0.038 nan 4.420 nan 0.000 0.266 59 P C -0.322 176.945 177.300 -0.054 0.000 1.193 59 P CA 0.068 63.126 63.100 -0.070 0.000 0.770 59 P CB 0.509 32.177 31.700 -0.053 0.000 0.836 60 L N 2.246 123.437 121.223 -0.053 0.000 2.456 60 L HA 0.200 4.540 4.340 -0.000 0.000 0.257 60 L C 1.118 177.971 176.870 -0.028 0.000 1.162 60 L CA -0.079 54.737 54.840 -0.040 0.000 0.808 60 L CB 0.376 42.409 42.059 -0.043 0.000 1.136 60 L HN 0.334 nan 8.230 nan 0.000 0.466 61 D N 0.656 121.045 120.400 -0.018 0.000 2.388 61 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 61 D C -0.218 176.078 176.300 -0.007 0.000 1.133 61 D CA 0.366 54.359 54.000 -0.011 0.000 0.831 61 D CB 0.592 41.389 40.800 -0.004 0.000 0.962 61 D HN 0.241 nan 8.370 nan 0.000 0.502 62 V N -2.696 117.211 119.914 -0.012 0.000 3.040 62 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 62 V C -0.632 175.453 176.094 -0.015 0.000 1.115 62 V CA -1.133 61.162 62.300 -0.008 0.000 0.998 62 V CB 2.034 33.853 31.823 -0.007 0.000 1.042 62 V HN -0.035 nan 8.190 nan 0.000 0.433 63 A N 1.488 124.302 122.820 -0.010 0.000 2.532 63 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 63 A C -0.414 177.165 177.584 -0.008 0.000 1.143 63 A CA -0.930 51.099 52.037 -0.012 0.000 0.728 63 A CB 1.188 20.182 19.000 -0.010 0.000 1.317 63 A HN 0.961 nan 8.150 nan 0.000 0.414 64 E N -0.138 120.057 120.200 -0.008 0.000 2.442 64 E HA 0.329 4.679 4.350 -0.000 0.000 0.262 64 E C 1.081 177.684 176.600 0.005 0.000 1.004 64 E CA 1.124 57.523 56.400 -0.002 0.000 0.928 64 E CB 0.264 29.963 29.700 -0.002 0.000 0.937 64 E HN 1.607 nan 8.360 nan 0.000 0.446 65 G N 2.874 111.681 108.800 0.012 0.000 2.253 65 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 65 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 65 G C -0.044 174.866 174.900 0.015 0.000 0.998 65 G CA 0.080 45.189 45.100 0.015 0.000 0.621 65 G HN 0.585 nan 8.290 nan 0.000 0.524 66 D N 1.694 122.102 120.400 0.013 0.000 2.424 66 D HA 0.464 5.104 4.640 -0.000 0.000 0.244 66 D C 0.549 176.865 176.300 0.027 0.000 1.134 66 D CA 0.776 54.786 54.000 0.017 0.000 0.881 66 D CB 0.946 41.754 40.800 0.014 0.000 1.191 66 D HN 0.130 nan 8.370 nan 0.000 0.445 67 T N 1.646 116.219 114.554 0.033 0.000 2.767 67 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 67 T C 0.183 174.920 174.700 0.062 0.000 0.963 67 T CA -0.660 61.468 62.100 0.047 0.000 1.019 67 T CB 0.841 69.731 68.868 0.037 0.000 0.923 67 T HN 0.217 nan 8.240 nan 0.000 0.468 68 V N 1.255 121.231 119.914 0.104 0.000 3.102 68 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 68 V C -0.833 175.379 176.094 0.197 0.000 1.135 68 V CA -1.313 61.067 62.300 0.134 0.000 1.022 68 V CB 1.873 33.778 31.823 0.137 0.000 1.056 68 V HN 0.796 nan 8.190 nan 0.000 0.436 69 I N 3.008 123.665 120.570 0.146 0.000 2.378 69 I HA 0.695 4.865 4.170 -0.000 0.000 0.291 69 I C -0.773 175.416 176.117 0.121 0.000 0.992 69 I CA -0.513 60.817 61.300 0.051 0.000 1.154 69 I CB 1.572 39.570 38.000 -0.003 0.000 1.315 69 I HN 0.941 nan 8.210 nan 0.000 0.448 70 Y N 2.745 123.054 120.300 0.015 0.000 2.644 70 Y HA 0.730 5.280 4.550 -0.000 0.000 0.338 70 Y C -0.787 175.131 175.900 0.030 0.000 1.119 70 Y CA -1.369 56.744 58.100 0.022 0.000 1.060 70 Y CB 0.872 39.344 38.460 0.021 0.000 1.294 70 Y HN 0.425 nan 8.280 nan 0.000 0.472 71 S N 0.641 116.459 115.700 0.196 0.000 2.462 71 S HA 0.391 4.861 4.470 -0.000 0.000 0.294 71 S C 0.083 174.838 174.600 0.260 0.000 1.144 71 S CA -1.107 57.177 58.200 0.140 0.000 1.088 71 S CB 1.888 65.175 63.200 0.144 0.000 1.009 71 S HN 0.748 nan 8.310 nan 0.000 0.484 72 K N 0.395 120.915 120.400 0.199 0.000 2.217 72 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 72 K C 0.071 176.783 176.600 0.186 0.000 1.051 72 K CA 0.443 56.861 56.287 0.219 0.000 0.952 72 K CB -0.142 32.451 32.500 0.155 0.000 0.736 72 K HN 0.698 nan 8.250 nan 0.000 0.453 73 Y N 1.692 122.031 120.300 0.066 0.000 2.805 73 Y HA -0.034 4.516 4.550 -0.000 0.000 0.331 73 Y C 1.284 177.212 175.900 0.047 0.000 1.241 73 Y CA 1.194 59.322 58.100 0.046 0.000 1.546 73 Y CB 0.111 38.591 38.460 0.033 0.000 1.248 73 Y HN 0.464 nan 8.280 nan 0.000 0.559 74 G N 3.123 111.598 108.800 -0.542 0.000 2.234 74 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 74 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 74 G C 0.590 175.390 174.900 -0.166 0.000 0.987 74 G CA 0.162 45.004 45.100 -0.430 0.000 0.625 74 G HN 1.271 nan 8.290 nan 0.000 0.532 75 G N -0.809 107.948 108.800 -0.072 0.000 2.572 75 G HA2 0.558 4.518 3.960 -0.000 0.000 0.261 75 G HA3 0.558 4.518 3.960 -0.000 0.000 0.261 75 G C -0.239 174.648 174.900 -0.021 0.000 1.197 75 G CA 0.711 45.798 45.100 -0.022 0.000 0.870 75 G HN 0.671 nan 8.290 nan 0.000 0.548 76 T N 1.438 115.985 114.554 -0.012 0.000 2.847 76 T HA 0.321 4.670 4.350 -0.000 0.000 0.291 76 T C -0.299 174.413 174.700 0.019 0.000 0.998 76 T CA -0.447 61.651 62.100 -0.004 0.000 0.967 76 T CB 1.326 70.184 68.868 -0.016 0.000 0.954 76 T HN 0.564 nan 8.240 nan 0.000 0.441 77 E N 3.115 123.335 120.200 0.034 0.000 2.354 77 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 77 E C -0.417 176.221 176.600 0.064 0.000 1.036 77 E CA -0.457 55.977 56.400 0.057 0.000 0.876 77 E CB 0.928 30.662 29.700 0.056 0.000 1.009 77 E HN 0.334 nan 8.360 nan 0.000 0.416 78 I N 2.510 123.143 120.570 0.106 0.000 2.548 78 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 78 I C -0.336 175.915 176.117 0.223 0.000 1.103 78 I CA -0.611 60.759 61.300 0.117 0.000 1.049 78 I CB 1.750 39.787 38.000 0.062 0.000 1.232 78 I HN 0.381 nan 8.210 nan 0.000 0.429 79 K N 5.731 126.248 120.400 0.196 0.000 2.164 79 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 79 K C -1.451 175.351 176.600 0.337 0.000 0.951 79 K CA -0.737 55.702 56.287 0.252 0.000 0.844 79 K CB 2.537 35.126 32.500 0.149 0.000 1.099 79 K HN 0.505 nan 8.250 nan 0.000 0.435 80 Y N 2.288 122.710 120.300 0.204 0.000 2.323 80 Y HA 0.079 4.629 4.550 0.000 0.000 0.322 80 Y C -0.895 175.091 175.900 0.144 0.000 1.133 80 Y CA -0.758 57.422 58.100 0.133 0.000 1.093 80 Y CB 1.095 39.593 38.460 0.063 0.000 1.203 80 Y HN 0.755 nan 8.280 nan 0.000 0.427 81 N N 3.982 122.544 118.700 -0.230 0.000 2.708 81 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 81 N C 0.742 176.232 175.510 -0.034 0.000 1.046 81 N CA 1.326 54.260 53.050 -0.193 0.000 0.715 81 N CB -1.108 37.230 38.487 -0.247 0.000 0.895 81 N HN 1.292 nan 8.380 nan 0.000 0.545 82 G N -0.171 108.629 108.800 -0.001 0.000 2.361 82 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.294 82 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.294 82 G C -0.077 174.839 174.900 0.026 0.000 1.004 82 G CA 1.156 46.266 45.100 0.017 0.000 0.870 82 G HN 0.705 nan 8.290 nan 0.000 0.510 83 E N -0.370 119.876 120.200 0.077 0.000 2.191 83 E HA 0.499 4.849 4.350 -0.000 0.000 0.274 83 E C -0.168 176.425 176.600 -0.013 0.000 0.948 83 E CA -0.637 55.769 56.400 0.011 0.000 0.802 83 E CB 1.498 31.271 29.700 0.123 0.000 1.137 83 E HN 0.411 nan 8.360 nan 0.000 0.397 84 E N 1.877 121.967 120.200 -0.183 0.000 2.174 84 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 84 E C -1.342 175.065 176.600 -0.322 0.000 0.992 84 E CA -0.263 56.065 56.400 -0.119 0.000 0.803 84 E CB 0.738 30.400 29.700 -0.065 0.000 1.090 84 E HN 0.343 nan 8.360 nan 0.000 0.396 85 Y N 1.833 122.153 120.300 0.034 0.000 2.576 85 Y HA 0.550 5.100 4.550 -0.000 0.000 0.346 85 Y C -0.742 175.152 175.900 -0.010 0.000 1.018 85 Y CA -1.093 57.011 58.100 0.007 0.000 1.050 85 Y CB 1.478 39.936 38.460 -0.003 0.000 1.280 85 Y HN 0.363 nan 8.280 nan 0.000 0.474 86 L N 2.699 123.993 121.223 0.119 0.000 2.408 86 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 86 L C -1.584 175.272 176.870 -0.023 0.000 0.986 86 L CA -0.473 54.384 54.840 0.028 0.000 0.820 86 L CB 1.632 43.678 42.059 -0.020 0.000 1.303 86 L HN 0.546 nan 8.230 nan 0.000 0.411 87 I N 6.291 126.846 120.570 -0.025 0.000 2.330 87 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 87 I C -0.613 175.471 176.117 -0.055 0.000 1.001 87 I CA -0.521 60.751 61.300 -0.047 0.000 1.193 87 I CB 1.080 39.056 38.000 -0.041 0.000 1.345 87 I HN 0.532 nan 8.210 nan 0.000 0.461 88 L N 2.489 123.668 121.223 -0.073 0.000 2.341 88 L HA 0.716 5.056 4.340 -0.000 0.000 0.254 88 L C -0.397 176.445 176.870 -0.047 0.000 1.040 88 L CA -0.803 54.003 54.840 -0.057 0.000 0.837 88 L CB 1.906 43.931 42.059 -0.057 0.000 1.425 88 L HN 0.260 nan 8.230 nan 0.000 0.414 89 S N 0.229 115.913 115.700 -0.027 0.000 2.565 89 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 89 S C 1.154 175.747 174.600 -0.011 0.000 1.326 89 S CA -0.068 58.121 58.200 -0.019 0.000 1.045 89 S CB 1.572 64.768 63.200 -0.007 0.000 0.918 89 S HN 0.864 nan 8.310 nan 0.000 0.505 90 A N 2.584 125.395 122.820 -0.015 0.000 2.125 90 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 90 A C 1.991 179.582 177.584 0.011 0.000 1.156 90 A CA 0.928 52.959 52.037 -0.009 0.000 0.671 90 A CB -0.232 18.757 19.000 -0.017 0.000 0.794 90 A HN 0.588 nan 8.150 nan 0.000 0.459 91 R N 0.033 120.542 120.500 0.015 0.000 2.276 91 R HA -0.027 4.313 4.340 -0.000 0.000 0.203 91 R C 0.351 176.679 176.300 0.046 0.000 1.017 91 R CA 0.975 57.092 56.100 0.028 0.000 1.010 91 R CB -0.505 29.811 30.300 0.026 0.000 0.900 91 R HN 0.477 nan 8.270 nan 0.000 0.469 92 D N -0.092 120.341 120.400 0.055 0.000 2.323 92 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 92 D C 0.177 176.547 176.300 0.117 0.000 0.973 92 D CA 0.298 54.353 54.000 0.091 0.000 0.874 92 D CB 0.320 41.183 40.800 0.105 0.000 0.930 92 D HN -0.138 nan 8.370 nan 0.000 0.521 93 V N 2.047 122.016 119.914 0.092 0.000 2.521 93 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 93 V C 1.617 177.761 176.094 0.084 0.000 1.034 93 V CA 0.062 62.429 62.300 0.111 0.000 1.045 93 V CB 1.209 33.072 31.823 0.067 0.000 0.974 93 V HN 0.043 nan 8.190 nan 0.000 0.480 94 L N 3.603 124.880 121.223 0.089 0.000 2.168 94 L HA 0.486 4.826 4.340 -0.000 0.000 0.203 94 L C 0.954 177.849 176.870 0.042 0.000 1.078 94 L CA 1.190 56.062 54.840 0.054 0.000 0.780 94 L CB -0.086 41.997 42.059 0.041 0.000 0.939 94 L HN 0.805 nan 8.230 nan 0.000 0.451 95 A N -1.009 121.839 122.820 0.048 0.000 2.601 95 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 95 A C -1.497 176.113 177.584 0.042 0.000 1.075 95 A CA -0.449 51.609 52.037 0.036 0.000 0.671 95 A CB 1.196 20.210 19.000 0.024 0.000 1.277 95 A HN -0.226 nan 8.150 nan 0.000 0.417 96 V N 0.731 120.664 119.914 0.031 0.000 2.483 96 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 96 V C -0.316 175.793 176.094 0.025 0.000 1.035 96 V CA -0.526 61.792 62.300 0.031 0.000 0.896 96 V CB 1.510 33.346 31.823 0.023 0.000 0.986 96 V HN 0.701 nan 8.190 nan 0.000 0.447 97 V N 4.366 124.296 119.914 0.027 0.000 2.370 97 V HA 0.652 4.772 4.120 -0.000 0.000 0.283 97 V C 0.149 176.253 176.094 0.017 0.000 1.023 97 V CA -0.262 62.050 62.300 0.020 0.000 0.857 97 V CB 1.527 33.361 31.823 0.020 0.000 0.985 97 V HN 1.024 nan 8.190 nan 0.000 0.443 98 S N 4.070 119.778 115.700 0.012 0.000 2.568 98 S HA 0.749 5.219 4.470 -0.000 0.000 0.293 98 S C -0.604 174.001 174.600 0.008 0.000 1.089 98 S CA -0.996 57.210 58.200 0.010 0.000 0.945 98 S CB 2.544 65.749 63.200 0.009 0.000 1.077 98 S HN 0.739 nan 8.310 nan 0.000 0.485 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