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 2wdk_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.572 174.600 -0.046 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 4 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 5 L N 1.581 122.778 121.223 -0.044 0.000 0.590 5 L HA -0.166 4.174 4.340 0.000 0.000 0.356 5 L C 0.562 177.443 176.870 0.018 0.000 1.004 5 L CA 1.353 56.196 54.840 0.005 0.000 1.223 5 L CB -0.388 41.709 42.059 0.062 0.000 0.012 5 L HN 0.647 nan 8.230 nan 0.000 0.094 6 K N -0.695 119.721 120.400 0.027 0.000 2.195 6 K HA 0.124 4.444 4.320 0.000 0.000 0.153 6 K C 0.214 176.828 176.600 0.024 0.000 1.989 6 K CA 0.194 56.493 56.287 0.021 0.000 1.067 6 K CB 0.490 32.996 32.500 0.011 0.000 1.964 6 K HN 0.458 nan 8.250 nan 0.000 0.482 7 K N 1.213 121.630 120.400 0.028 0.000 3.301 7 K HA 0.596 4.916 4.320 0.000 0.000 0.170 7 K C -0.552 176.072 176.600 0.041 0.000 1.061 7 K CA 0.314 56.618 56.287 0.028 0.000 0.807 7 K CB 1.538 34.050 32.500 0.020 0.000 0.889 7 K HN 0.489 nan 8.250 nan 0.000 0.564 8 G N -1.368 107.467 108.800 0.057 0.000 2.313 8 G HA2 0.323 4.283 3.960 0.000 0.000 0.296 8 G HA3 0.323 4.283 3.960 0.000 0.000 0.296 8 G C -0.968 174.006 174.900 0.124 0.000 1.356 8 G CA -0.629 44.522 45.100 0.085 0.000 0.833 8 G HN -0.059 nan 8.290 nan 0.000 0.552 9 V N 0.504 120.512 119.914 0.157 0.000 3.686 9 V HA 0.158 4.278 4.120 0.000 0.000 0.299 9 V C 1.356 177.475 176.094 0.042 0.000 1.607 9 V CA 0.903 63.288 62.300 0.142 0.000 1.172 9 V CB -0.715 31.105 31.823 -0.005 0.000 0.972 9 V HN 1.969 nan 8.190 nan 0.000 0.442 10 F N -0.170 119.782 119.950 0.003 0.000 3.116 10 F HA -0.317 4.210 4.527 0.000 0.000 0.290 10 F C 0.485 176.286 175.800 0.002 0.000 0.812 10 F CA 0.937 58.941 58.000 0.007 0.000 0.912 10 F CB -1.964 37.044 39.000 0.013 0.000 1.277 10 F HN 0.176 nan 8.300 nan 0.000 0.411 11 V N 3.753 123.306 119.914 -0.601 0.000 2.539 11 V HA 0.005 4.125 4.120 0.000 0.000 0.300 11 V C 0.776 176.718 176.094 -0.254 0.000 1.019 11 V CA -0.182 61.811 62.300 -0.512 0.000 1.160 11 V CB -0.253 31.338 31.823 -0.386 0.000 0.901 11 V HN 0.327 nan 8.190 nan 0.000 0.481 12 D N 5.150 125.410 120.400 -0.233 0.000 2.478 12 D HA 0.020 4.660 4.640 0.000 0.000 0.234 12 D C 0.717 176.843 176.300 -0.290 0.000 1.154 12 D CA 0.481 54.337 54.000 -0.240 0.000 0.874 12 D CB 1.035 41.618 40.800 -0.361 0.000 1.198 12 D HN 0.751 nan 8.370 nan 0.000 0.455 13 D N -0.593 119.679 120.400 -0.213 0.000 2.183 13 D HA -0.117 4.523 4.640 0.000 0.000 0.205 13 D C 1.314 177.558 176.300 -0.095 0.000 0.962 13 D CA 0.665 54.600 54.000 -0.108 0.000 0.849 13 D CB -0.112 40.693 40.800 0.009 0.000 0.978 13 D HN 0.531 nan 8.370 nan 0.000 0.488 14 H N 0.579 119.649 119.070 -0.000 0.000 2.601 14 H HA -0.013 4.543 4.556 -0.000 0.000 0.289 14 H C 0.743 176.069 175.328 -0.002 0.000 1.102 14 H CA 0.451 56.501 56.048 0.003 0.000 1.214 14 H CB -0.064 29.709 29.762 0.018 0.000 1.306 14 H HN 0.178 nan 8.280 nan 0.000 0.635 15 L N -0.584 120.578 121.223 -0.101 0.000 2.738 15 L HA 0.037 4.377 4.340 0.000 0.000 0.175 15 L C 2.290 179.105 176.870 -0.091 0.000 1.125 15 L CA -0.035 54.748 54.840 -0.096 0.000 0.857 15 L CB -1.129 40.843 42.059 -0.144 0.000 1.300 15 L HN 0.156 nan 8.230 nan 0.000 0.499 16 L N 1.027 122.192 121.223 -0.096 0.000 2.010 16 L HA -0.254 4.086 4.340 0.000 0.000 0.219 16 L C 2.631 179.466 176.870 -0.058 0.000 1.077 16 L CA 2.092 56.886 54.840 -0.076 0.000 0.773 16 L CB -0.924 41.095 42.059 -0.066 0.000 0.892 16 L HN 0.412 nan 8.230 nan 0.000 0.436 17 E N 0.049 120.226 120.200 -0.037 0.000 2.058 17 E HA -0.319 4.031 4.350 0.000 0.000 0.194 17 E C 2.127 178.707 176.600 -0.033 0.000 0.997 17 E CA 1.578 57.965 56.400 -0.022 0.000 0.801 17 E CB -0.042 29.658 29.700 0.001 0.000 0.746 17 E HN 0.274 nan 8.360 nan 0.000 0.450 18 K N -0.162 120.215 120.400 -0.038 0.000 2.519 18 K HA -0.066 4.254 4.320 0.000 0.000 0.196 18 K C 1.468 177.996 176.600 -0.120 0.000 1.041 18 K CA 0.732 56.986 56.287 -0.055 0.000 0.954 18 K CB 0.260 32.737 32.500 -0.038 0.000 0.774 18 K HN 0.066 nan 8.250 nan 0.000 0.480 19 V N -0.237 119.596 119.914 -0.135 0.000 2.690 19 V HA -0.025 4.095 4.120 0.000 0.000 0.240 19 V C 1.892 177.924 176.094 -0.103 0.000 1.078 19 V CA 0.631 62.803 62.300 -0.214 0.000 1.102 19 V CB -0.252 31.455 31.823 -0.193 0.000 0.800 19 V HN 0.166 nan 8.190 nan 0.000 0.479 20 L N 0.150 121.341 121.223 -0.054 0.000 2.083 20 L HA -0.156 4.184 4.340 0.000 0.000 0.209 20 L C 2.430 179.295 176.870 -0.008 0.000 1.083 20 L CA 1.754 56.583 54.840 -0.018 0.000 0.752 20 L CB -0.589 41.460 42.059 -0.016 0.000 0.899 20 L HN 0.423 nan 8.230 nan 0.000 0.433 21 E N -0.313 119.876 120.200 -0.018 0.000 2.170 21 E HA -0.055 4.295 4.350 0.000 0.000 0.191 21 E C 2.076 178.676 176.600 -0.000 0.000 0.981 21 E CA 0.395 56.791 56.400 -0.007 0.000 0.830 21 E CB 0.196 29.891 29.700 -0.009 0.000 0.775 21 E HN 0.310 nan 8.360 nan 0.000 0.470 22 L N 1.679 122.892 121.223 -0.016 0.000 2.418 22 L HA -0.025 4.315 4.340 0.000 0.000 0.218 22 L C 1.599 178.518 176.870 0.082 0.000 1.125 22 L CA 1.003 55.847 54.840 0.007 0.000 0.835 22 L CB -0.858 41.171 42.059 -0.049 0.000 0.953 22 L HN 0.224 nan 8.230 nan 0.000 0.454 23 N N 0.451 119.201 118.700 0.082 0.000 2.422 23 N HA -0.020 4.720 4.740 0.000 0.000 0.181 23 N C 0.858 176.412 175.510 0.073 0.000 1.080 23 N CA 0.392 53.530 53.050 0.147 0.000 0.893 23 N CB -0.141 38.448 38.487 0.170 0.000 0.973 23 N HN 0.060 nan 8.380 nan 0.000 0.456 24 A N 1.254 124.101 122.820 0.046 0.000 2.639 24 A HA 0.238 4.558 4.320 0.000 0.000 0.295 24 A C 0.298 177.900 177.584 0.030 0.000 1.443 24 A CA -0.276 51.778 52.037 0.029 0.000 1.117 24 A CB -0.802 18.209 19.000 0.018 0.000 1.098 24 A HN 0.392 nan 8.150 nan 0.000 0.552 25 K N 1.003 121.420 120.400 0.028 0.000 3.423 25 K HA -0.162 4.158 4.320 0.000 0.000 0.306 25 K C 0.716 177.334 176.600 0.031 0.000 1.331 25 K CA 0.559 56.860 56.287 0.022 0.000 0.905 25 K CB -2.069 30.441 32.500 0.017 0.000 1.332 25 K HN 2.109 nan 8.250 nan 0.000 0.473 26 G N 1.581 110.412 108.800 0.052 0.000 2.266 26 G HA2 -0.295 3.665 3.960 0.000 0.000 0.269 26 G HA3 -0.295 3.665 3.960 0.000 0.000 0.269 26 G C 0.348 175.290 174.900 0.070 0.000 0.863 26 G CA 1.134 46.282 45.100 0.080 0.000 1.268 26 G HN 0.415 nan 8.290 nan 0.000 0.426 27 E N 0.769 121.015 120.200 0.077 0.000 4.395 27 E HA 0.305 4.655 4.350 0.000 0.000 0.464 27 E C 1.774 178.417 176.600 0.073 0.000 1.522 27 E CA -0.179 56.255 56.400 0.055 0.000 2.845 27 E CB 0.200 29.925 29.700 0.041 0.000 1.408 27 E HN 0.328 nan 8.360 nan 0.000 0.692 28 K N 0.083 120.517 120.400 0.055 0.000 2.722 28 K HA -0.041 4.279 4.320 0.000 0.000 0.298 28 K C 1.115 177.781 176.600 0.111 0.000 1.093 28 K CA 0.700 57.022 56.287 0.057 0.000 0.935 28 K CB -0.052 32.468 32.500 0.033 0.000 1.038 28 K HN 0.422 nan 8.250 nan 0.000 0.465 29 R N -1.419 119.135 120.500 0.089 0.000 2.424 29 R HA 0.186 4.526 4.340 0.000 0.000 0.175 29 R C 0.505 176.836 176.300 0.050 0.000 0.929 29 R CA -0.161 56.012 56.100 0.122 0.000 1.790 29 R CB -1.103 29.320 30.300 0.205 0.000 1.653 29 R HN 0.305 nan 8.270 nan 0.000 0.487 30 L N 3.306 124.546 121.223 0.027 0.000 2.921 30 L HA 0.109 4.449 4.340 0.000 0.000 0.299 30 L C -0.334 176.526 176.870 -0.017 0.000 1.120 30 L CA 0.534 55.375 54.840 0.002 0.000 1.158 30 L CB -0.058 42.000 42.059 -0.002 0.000 1.518 30 L HN 0.385 nan 8.230 nan 0.000 0.433 31 I N 5.220 125.774 120.570 -0.027 0.000 2.388 31 I HA 0.210 4.380 4.170 0.000 0.000 0.281 31 I C -0.245 175.822 176.117 -0.084 0.000 1.046 31 I CA -0.760 60.515 61.300 -0.042 0.000 1.187 31 I CB 0.183 38.157 38.000 -0.043 0.000 1.351 31 I HN 0.376 nan 8.210 nan 0.000 0.472 32 K N 5.371 125.692 120.400 -0.132 0.000 2.322 32 K HA 0.311 4.631 4.320 0.000 0.000 0.283 32 K C -0.170 176.318 176.600 -0.188 0.000 1.042 32 K CA -0.123 55.961 56.287 -0.339 0.000 0.958 32 K CB 1.462 33.690 32.500 -0.453 0.000 0.984 32 K HN 0.587 nan 8.250 nan 0.000 0.473 33 T N 1.108 115.496 114.554 -0.277 0.000 2.853 33 T HA 0.353 4.703 4.350 0.000 0.000 0.311 33 T C -0.961 173.783 174.700 0.073 0.000 1.307 33 T CA -0.716 61.447 62.100 0.105 0.000 1.019 33 T CB 0.801 69.761 68.868 0.154 0.000 1.264 33 T HN 0.706 nan 8.240 nan 0.000 0.497 34 W N 2.335 123.744 121.300 0.181 0.000 2.966 34 W HA 0.217 4.877 4.660 -0.000 0.000 0.406 34 W C 1.109 177.741 176.519 0.189 0.000 1.027 34 W CA -0.417 57.051 57.345 0.206 0.000 1.930 34 W CB 0.416 29.951 29.460 0.124 0.000 1.144 34 W HN 0.803 nan 8.180 nan 0.000 0.626 35 S N 0.435 116.341 115.700 0.343 0.000 3.513 35 S HA 0.072 4.542 4.470 0.000 0.000 0.209 35 S C 1.343 176.045 174.600 0.170 0.000 1.446 35 S CA -0.602 57.735 58.200 0.229 0.000 1.150 35 S CB -0.380 62.879 63.200 0.098 0.000 1.266 35 S HN 0.416 nan 8.310 nan 0.000 0.502 36 R N 1.223 121.841 120.500 0.197 0.000 2.285 36 R HA -0.027 4.313 4.340 0.000 0.000 0.213 36 R C 0.889 177.296 176.300 0.178 0.000 1.068 36 R CA 0.691 56.892 56.100 0.168 0.000 1.004 36 R CB -0.489 29.906 30.300 0.158 0.000 0.873 36 R HN 0.523 nan 8.270 nan 0.000 0.467 37 R N 1.078 121.699 120.500 0.201 0.000 2.978 37 R HA 0.210 4.551 4.340 0.000 0.000 0.298 37 R C -0.624 175.895 176.300 0.366 0.000 1.296 37 R CA -0.156 56.106 56.100 0.269 0.000 1.181 37 R CB 0.247 30.687 30.300 0.233 0.000 1.348 37 R HN 0.229 nan 8.270 nan 0.000 0.585 38 S N -1.835 113.963 115.700 0.164 0.000 2.599 38 S HA 0.578 5.048 4.470 0.000 0.000 0.287 38 S C -0.260 174.208 174.600 -0.221 0.000 1.105 38 S CA -0.892 57.188 58.200 -0.201 0.000 0.899 38 S CB 1.808 64.889 63.200 -0.198 0.000 1.100 38 S HN 0.084 nan 8.310 nan 0.000 0.482 39 T N 1.537 115.781 114.554 -0.517 0.000 2.899 39 T HA 0.449 4.799 4.350 0.000 0.000 0.284 39 T C 0.161 174.787 174.700 -0.123 0.000 1.004 39 T CA -0.567 61.400 62.100 -0.221 0.000 1.043 39 T CB 0.190 68.908 68.868 -0.250 0.000 1.013 39 T HN 0.578 nan 8.240 nan 0.000 0.518 40 I N 2.613 123.164 120.570 -0.032 0.000 2.278 40 I HA 0.149 4.319 4.170 0.000 0.000 0.296 40 I C 0.274 176.362 176.117 -0.048 0.000 1.121 40 I CA -0.578 60.706 61.300 -0.028 0.000 1.267 40 I CB 0.075 38.080 38.000 0.008 0.000 1.447 40 I HN 0.296 nan 8.210 nan 0.000 0.509 41 V N 8.159 128.033 119.914 -0.066 0.000 3.061 41 V HA -0.026 4.094 4.120 0.000 0.000 0.306 41 V C -1.863 174.209 176.094 -0.036 0.000 1.118 41 V CA -0.805 61.460 62.300 -0.058 0.000 1.231 41 V CB -0.156 31.629 31.823 -0.062 0.000 0.956 41 V HN 0.563 nan 8.190 nan 0.000 0.499 42 P HA 0.099 nan 4.420 nan 0.000 0.268 42 P C 0.165 177.457 177.300 -0.012 0.000 1.204 42 P CA 0.340 63.427 63.100 -0.023 0.000 0.768 42 P CB 0.244 31.932 31.700 -0.021 0.000 0.842 43 E N 1.717 121.910 120.200 -0.012 0.000 2.468 43 E HA -0.168 4.182 4.350 0.000 0.000 0.264 43 E C -0.003 176.618 176.600 0.035 0.000 1.069 43 E CA 0.455 56.854 56.400 -0.001 0.000 0.768 43 E CB -1.173 28.529 29.700 0.004 0.000 1.332 43 E HN 0.338 nan 8.360 nan 0.000 0.398 44 M N -0.943 118.678 119.600 0.035 0.000 2.382 44 M HA 0.072 4.552 4.480 0.000 0.000 0.247 44 M C 0.839 177.188 176.300 0.082 0.000 1.104 44 M CA 0.239 55.617 55.300 0.130 0.000 1.030 44 M CB 0.104 32.735 32.600 0.053 0.000 1.424 44 M HN 0.156 nan 8.290 nan 0.000 0.486 45 V N -0.436 119.455 119.914 -0.037 0.000 2.992 45 V HA 0.290 4.410 4.120 0.000 0.000 0.294 45 V C 1.362 177.371 176.094 -0.142 0.000 1.254 45 V CA 0.642 62.878 62.300 -0.108 0.000 1.359 45 V CB -0.734 31.031 31.823 -0.097 0.000 0.914 45 V HN 0.799 nan 8.190 nan 0.000 0.519 46 G N 2.595 111.367 108.800 -0.047 0.000 2.550 46 G HA2 -0.259 3.701 3.960 0.000 0.000 0.233 46 G HA3 -0.259 3.701 3.960 0.000 0.000 0.233 46 G C 0.238 175.187 174.900 0.081 0.000 1.170 46 G CA 0.482 45.620 45.100 0.062 0.000 0.693 46 G HN 1.372 nan 8.290 nan 0.000 0.512 47 H N 2.604 121.723 119.070 0.083 0.000 2.929 47 H HA 0.418 4.974 4.556 -0.000 0.000 0.317 47 H C 0.723 176.096 175.328 0.075 0.000 1.031 47 H CA 1.196 57.277 56.048 0.055 0.000 1.466 47 H CB 0.531 30.298 29.762 0.008 0.000 1.482 47 H HN 0.573 nan 8.280 nan 0.000 0.561 48 T N 1.544 116.224 114.554 0.210 0.000 2.771 48 T HA 0.519 4.869 4.350 0.000 0.000 0.281 48 T C 0.223 174.967 174.700 0.073 0.000 0.982 48 T CA -0.888 61.303 62.100 0.152 0.000 0.978 48 T CB 0.706 69.657 68.868 0.139 0.000 0.930 48 T HN 0.169 nan 8.240 nan 0.000 0.447 49 I N 2.716 123.309 120.570 0.037 0.000 2.378 49 I HA 0.526 4.696 4.170 0.000 0.000 0.291 49 I C 0.519 176.635 176.117 -0.001 0.000 0.992 49 I CA -1.080 60.222 61.300 0.004 0.000 1.154 49 I CB 1.587 39.586 38.000 -0.002 0.000 1.315 49 I HN 0.917 nan 8.210 nan 0.000 0.448 50 A N 6.977 129.772 122.820 -0.043 0.000 2.923 50 A HA 0.534 4.854 4.320 0.000 0.000 0.306 50 A C -0.049 177.511 177.584 -0.039 0.000 1.542 50 A CA -0.450 51.562 52.037 -0.042 0.000 1.225 50 A CB -0.611 18.325 19.000 -0.106 0.000 1.147 50 A HN 0.472 nan 8.150 nan 0.000 0.542 51 V N 2.469 122.408 119.914 0.041 0.000 2.715 51 V HA 0.034 4.154 4.120 0.000 0.000 0.299 51 V C 0.476 176.653 176.094 0.139 0.000 1.054 51 V CA 0.017 62.364 62.300 0.078 0.000 1.077 51 V CB 0.143 32.024 31.823 0.095 0.000 0.972 51 V HN 0.732 nan 8.190 nan 0.000 0.484 52 Y N 4.166 124.422 120.300 -0.073 0.000 2.356 52 Y HA 0.354 4.904 4.550 0.000 0.000 0.341 52 Y C 1.054 176.887 175.900 -0.112 0.000 1.343 52 Y CA -0.146 57.796 58.100 -0.265 0.000 1.570 52 Y CB 1.069 39.125 38.460 -0.673 0.000 1.558 52 Y HN 0.832 nan 8.280 nan 0.000 0.557 53 N N -1.800 116.598 118.700 -0.504 0.000 1.926 53 N HA 0.222 4.962 4.740 0.000 0.000 0.221 53 N C 0.278 175.606 175.510 -0.304 0.000 1.410 53 N CA 0.456 53.350 53.050 -0.259 0.000 0.711 53 N CB 0.766 39.124 38.487 -0.215 0.000 1.126 53 N HN 0.875 nan 8.380 nan 0.000 0.546 54 G N 0.421 108.846 108.800 -0.625 0.000 2.541 54 G HA2 -0.274 3.686 3.960 0.000 0.000 0.201 54 G HA3 -0.274 3.686 3.960 0.000 0.000 0.201 54 G C 0.610 175.299 174.900 -0.352 0.000 1.026 54 G CA 0.333 45.302 45.100 -0.218 0.000 0.687 54 G HN 0.398 nan 8.290 nan 0.000 0.492 55 K N 0.176 120.187 120.400 -0.647 0.000 2.309 55 K HA 0.361 4.681 4.320 0.000 0.000 0.210 55 K C 1.072 177.422 176.600 -0.416 0.000 1.114 55 K CA 1.078 57.159 56.287 -0.344 0.000 0.912 55 K CB 0.268 32.652 32.500 -0.195 0.000 1.198 55 K HN 0.583 nan 8.250 nan 0.000 0.471 56 Q N -0.859 118.595 119.800 -0.575 0.000 2.605 56 Q HA 0.312 4.652 4.340 0.000 0.000 0.296 56 Q C -1.208 174.532 176.000 -0.434 0.000 1.056 56 Q CA -1.017 54.578 55.803 -0.346 0.000 0.778 56 Q CB 1.301 29.969 28.738 -0.116 0.000 1.497 56 Q HN 0.047 nan 8.270 nan 0.000 0.443 57 H N 0.740 119.805 119.070 -0.009 0.000 2.620 57 H HA 0.285 4.841 4.556 0.000 0.000 0.313 57 H C -0.383 174.913 175.328 -0.052 0.000 1.075 57 H CA -0.323 55.701 56.048 -0.040 0.000 1.397 57 H CB 1.515 31.242 29.762 -0.057 0.000 1.446 57 H HN 0.530 nan 8.280 nan 0.000 0.493 58 V N 2.998 122.950 119.914 0.063 0.000 2.322 58 V HA 0.229 4.349 4.120 0.000 0.000 0.258 58 V C -2.301 173.826 176.094 0.056 0.000 1.074 58 V CA -2.110 60.215 62.300 0.042 0.000 0.909 58 V CB 0.448 32.290 31.823 0.031 0.000 1.090 58 V HN 0.503 nan 8.190 nan 0.000 0.486 59 P HA 0.066 nan 4.420 nan 0.000 0.259 59 P C -0.346 176.984 177.300 0.051 0.000 1.211 59 P CA 0.640 63.765 63.100 0.041 0.000 0.810 59 P CB 1.387 33.106 31.700 0.032 0.000 0.815 60 V N 6.731 126.675 119.914 0.050 0.000 2.417 60 V HA 0.323 4.443 4.120 0.000 0.000 0.291 60 V C -0.935 175.189 176.094 0.051 0.000 1.024 60 V CA -1.041 61.283 62.300 0.040 0.000 0.861 60 V CB 1.056 32.886 31.823 0.012 0.000 0.985 60 V HN 0.360 nan 8.190 nan 0.000 0.436 61 Y N 6.736 126.986 120.300 -0.082 0.000 2.304 61 Y HA 0.599 5.149 4.550 -0.000 0.000 0.327 61 Y C -0.172 175.637 175.900 -0.152 0.000 1.209 61 Y CA -0.707 57.341 58.100 -0.088 0.000 1.299 61 Y CB 1.417 39.840 38.460 -0.062 0.000 1.249 61 Y HN 0.720 nan 8.280 nan 0.000 0.519 62 I N 3.231 123.407 120.570 -0.656 0.000 2.947 62 I HA 0.666 4.836 4.170 0.000 0.000 0.314 62 I C -0.414 175.184 176.117 -0.865 0.000 1.028 62 I CA -0.089 60.820 61.300 -0.653 0.000 1.077 62 I CB 2.188 39.991 38.000 -0.329 0.000 1.274 62 I HN 0.767 nan 8.210 nan 0.000 0.485 63 T N 1.562 115.823 114.554 -0.489 0.000 2.775 63 T HA 0.226 4.576 4.350 0.000 0.000 0.320 63 T C 0.068 174.661 174.700 -0.179 0.000 1.597 63 T CA 0.002 61.898 62.100 -0.340 0.000 1.022 63 T CB 0.838 69.519 68.868 -0.312 0.000 1.485 63 T HN 0.747 nan 8.240 nan 0.000 0.494 64 E N 1.639 121.770 120.200 -0.114 0.000 2.455 64 E HA -0.156 4.194 4.350 0.000 0.000 0.202 64 E C 0.849 177.430 176.600 -0.032 0.000 1.045 64 E CA 1.526 57.888 56.400 -0.063 0.000 0.872 64 E CB -0.270 29.404 29.700 -0.044 0.000 0.792 64 E HN 0.513 nan 8.360 nan 0.000 0.542 65 N N 1.578 120.262 118.700 -0.027 0.000 2.092 65 N HA -0.032 4.708 4.740 0.000 0.000 0.189 65 N C 0.795 176.361 175.510 0.094 0.000 1.040 65 N CA 1.456 54.525 53.050 0.030 0.000 0.845 65 N CB -0.321 38.186 38.487 0.034 0.000 1.017 65 N HN 0.331 nan 8.380 nan 0.000 0.426 66 M N 0.785 120.449 119.600 0.106 0.000 2.219 66 M HA 0.263 4.743 4.480 0.000 0.000 0.353 66 M C 0.142 176.505 176.300 0.104 0.000 1.304 66 M CA -0.043 55.415 55.300 0.263 0.000 1.115 66 M CB 0.742 33.427 32.600 0.141 0.000 1.664 66 M HN 0.087 nan 8.290 nan 0.000 0.459 67 V N 0.711 120.656 119.914 0.052 0.000 5.313 67 V HA 0.304 4.424 4.120 0.000 0.000 0.120 67 V C 1.601 177.638 176.094 -0.095 0.000 1.155 67 V CA 0.476 62.749 62.300 -0.045 0.000 1.083 67 V CB -0.663 31.118 31.823 -0.070 0.000 1.455 67 V HN 0.826 nan 8.190 nan 0.000 0.640 68 G N 1.002 109.653 108.800 -0.248 0.000 2.586 68 G HA2 -0.069 3.891 3.960 0.000 0.000 0.215 68 G HA3 -0.069 3.891 3.960 0.000 0.000 0.215 68 G C 0.552 175.380 174.900 -0.120 0.000 1.128 68 G CA 0.801 45.792 45.100 -0.182 0.000 0.774 68 G HN 0.732 nan 8.290 nan 0.000 0.543 69 H N 1.765 120.915 119.070 0.134 0.000 2.934 69 H HA 0.188 4.744 4.556 0.000 0.000 0.273 69 H C 0.203 175.655 175.328 0.207 0.000 1.121 69 H CA -0.302 55.834 56.048 0.148 0.000 1.451 69 H CB 0.552 30.425 29.762 0.184 0.000 1.469 69 H HN 0.047 nan 8.280 nan 0.000 0.476 70 K N 3.787 124.345 120.400 0.263 0.000 2.485 70 K HA -0.021 4.299 4.320 0.000 0.000 0.277 70 K C 1.668 178.425 176.600 0.262 0.000 0.990 70 K CA -0.287 56.143 56.287 0.237 0.000 0.994 70 K CB 0.936 33.603 32.500 0.278 0.000 0.906 70 K HN 0.536 nan 8.250 nan 0.000 0.488 71 L N 1.329 122.699 121.223 0.244 0.000 2.103 71 L HA -0.266 4.074 4.340 0.000 0.000 0.215 71 L C 2.229 179.263 176.870 0.274 0.000 1.080 71 L CA 1.954 56.973 54.840 0.299 0.000 0.764 71 L CB -1.082 41.077 42.059 0.165 0.000 0.890 71 L HN 0.912 nan 8.230 nan 0.000 0.435 72 G N -0.089 108.812 108.800 0.169 0.000 2.475 72 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 72 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 72 G C 1.101 176.006 174.900 0.010 0.000 1.125 72 G CA 0.377 45.537 45.100 0.101 0.000 0.755 72 G HN 0.488 nan 8.290 nan 0.000 0.565 73 E N -0.260 119.883 120.200 -0.095 0.000 2.441 73 E HA 0.161 4.511 4.350 0.000 0.000 0.210 73 E C -0.420 175.610 176.600 -0.949 0.000 1.306 73 E CA -0.119 56.021 56.400 -0.434 0.000 1.307 73 E CB -0.187 29.210 29.700 -0.505 0.000 1.297 73 E HN 0.546 nan 8.360 nan 0.000 0.440 74 F N -0.654 119.302 119.950 0.009 0.000 3.033 74 F HA 0.252 4.779 4.527 0.000 0.000 0.332 74 F C -0.031 175.770 175.800 0.001 0.000 1.266 74 F CA -0.551 57.449 58.000 0.001 0.000 0.998 74 F CB 0.789 39.794 39.000 0.009 0.000 1.438 74 F HN -0.063 nan 8.300 nan 0.000 0.501 75 A N 2.169 125.038 122.820 0.082 0.000 2.466 75 A HA 0.688 5.008 4.320 0.000 0.000 0.291 75 A C -2.712 174.869 177.584 -0.005 0.000 1.234 75 A CA -1.389 50.673 52.037 0.043 0.000 0.752 75 A CB 0.536 19.560 19.000 0.039 0.000 1.153 75 A HN -0.050 nan 8.150 nan 0.000 0.458 76 P HA 0.064 nan 4.420 nan 0.000 0.265 76 P C 1.024 178.305 177.300 -0.031 0.000 1.222 76 P CA 0.330 63.416 63.100 -0.023 0.000 0.767 76 P CB 0.867 32.559 31.700 -0.013 0.000 0.801 77 T N 2.173 116.709 114.554 -0.029 0.000 2.777 77 T HA -0.059 4.291 4.350 0.000 0.000 0.266 77 T C 0.929 175.612 174.700 -0.029 0.000 1.040 77 T CA 0.732 62.812 62.100 -0.033 0.000 1.141 77 T CB -0.107 68.751 68.868 -0.017 0.000 0.868 77 T HN 0.378 nan 8.240 nan 0.000 0.444 78 R N 1.326 121.819 120.500 -0.012 0.000 2.668 78 R HA 0.564 4.904 4.340 0.000 0.000 0.279 78 R C -0.800 175.512 176.300 0.020 0.000 0.976 78 R CA -0.633 55.469 56.100 0.003 0.000 0.978 78 R CB 1.294 31.604 30.300 0.017 0.000 1.133 78 R HN 0.134 nan 8.270 nan 0.000 0.484 79 T N 1.591 116.166 114.554 0.035 0.000 2.799 79 T HA 0.273 4.623 4.350 0.000 0.000 0.286 79 T C -0.737 174.068 174.700 0.174 0.000 0.973 79 T CA -0.409 61.731 62.100 0.067 0.000 1.035 79 T CB 0.321 69.212 68.868 0.038 0.000 0.932 79 T HN 0.711 nan 8.240 nan 0.000 0.469 80 Y N 2.191 122.481 120.300 -0.018 0.000 3.044 80 Y HA -0.158 4.392 4.550 0.000 0.000 0.137 80 Y C -0.697 175.194 175.900 -0.016 0.000 2.359 80 Y CA -0.594 57.498 58.100 -0.015 0.000 1.251 80 Y CB -1.055 37.397 38.460 -0.013 0.000 1.817 80 Y HN 0.644 nan 8.280 nan 0.000 0.328 81 R N 1.391 121.847 120.500 -0.073 0.000 2.810 81 R HA 0.977 5.316 4.340 0.000 0.000 0.245 81 R C 0.675 176.876 176.300 -0.165 0.000 1.168 81 R CA -0.560 55.477 56.100 -0.106 0.000 1.096 81 R CB 1.169 31.438 30.300 -0.051 0.000 1.259 81 R HN 0.784 nan 8.270 nan 0.000 0.518 82 G N 0.000 108.725 108.800 -0.125 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925