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 2bzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVEVGDEVG NFKFYPDSIT VSAGEAVEFT LVGETPHNIV FDIPAGAPGT DATA SEQUENCE VASELKAASM DENDLLSEDE PSFKAKVSTP GTYTFYCTPH KSANMKGTLT DATA SEQUENCE VK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.505 177.584 -0.132 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 K N 0.636 120.968 120.400 -0.112 0.000 2.378 2 K HA 0.702 5.019 4.320 -0.005 0.000 0.252 2 K C -1.407 175.124 176.600 -0.115 0.000 0.931 2 K CA -0.625 55.587 56.287 -0.125 0.000 0.794 2 K CB 2.418 34.889 32.500 -0.050 0.000 1.181 2 K HN 0.551 nan 8.250 nan 0.000 0.425 3 V N 2.096 121.910 119.914 -0.166 0.000 2.588 3 V HA 0.237 4.354 4.120 -0.005 0.000 0.304 3 V C -0.276 175.918 176.094 0.167 0.000 1.042 3 V CA -0.939 61.354 62.300 -0.012 0.000 0.877 3 V CB 1.959 33.676 31.823 -0.178 0.000 0.996 3 V HN 0.651 nan 8.190 nan 0.000 0.425 4 E N 2.764 123.116 120.200 0.253 0.000 2.259 4 E HA 0.430 4.776 4.350 -0.005 0.000 0.281 4 E C -1.047 175.764 176.600 0.352 0.000 1.027 4 E CA -0.432 56.136 56.400 0.279 0.000 0.838 4 E CB 1.983 31.833 29.700 0.250 0.000 1.066 4 E HN 0.444 nan 8.360 nan 0.000 0.401 5 V N 3.391 123.463 119.914 0.264 0.000 2.311 5 V HA 0.519 4.636 4.120 -0.005 0.000 0.275 5 V C 0.603 176.680 176.094 -0.028 0.000 1.022 5 V CA 0.046 62.385 62.300 0.065 0.000 0.830 5 V CB 0.250 32.161 31.823 0.148 0.000 1.012 5 V HN 0.974 nan 8.190 nan 0.000 0.452 6 G N 4.975 113.650 108.800 -0.207 0.000 2.725 6 G HA2 0.033 3.989 3.960 -0.005 0.000 0.220 6 G HA3 0.033 3.989 3.960 -0.005 0.000 0.220 6 G C -0.924 174.123 174.900 0.245 0.000 1.357 6 G CA 0.030 45.115 45.100 -0.024 0.000 0.866 6 G HN 1.149 nan 8.290 nan 0.000 0.548 7 D N -2.264 118.264 120.400 0.214 0.000 2.664 7 D HA 0.497 5.134 4.640 -0.005 0.000 0.292 7 D C 0.680 177.026 176.300 0.077 0.000 1.214 7 D CA -0.201 53.867 54.000 0.114 0.000 0.932 7 D CB 0.230 41.056 40.800 0.044 0.000 1.420 7 D HN 0.478 nan 8.370 nan 0.000 0.471 8 E N -0.789 119.426 120.200 0.025 0.000 2.347 8 E HA -0.008 4.339 4.350 -0.005 0.000 0.196 8 E C 1.407 178.015 176.600 0.014 0.000 1.008 8 E CA 0.454 56.866 56.400 0.021 0.000 0.852 8 E CB 0.237 29.938 29.700 0.002 0.000 0.783 8 E HN 0.232 nan 8.360 nan 0.000 0.505 9 V N -0.315 119.602 119.914 0.005 0.000 3.052 9 V HA 0.051 4.167 4.120 -0.005 0.000 0.254 9 V C 1.412 177.494 176.094 -0.020 0.000 1.100 9 V CA 1.175 63.469 62.300 -0.011 0.000 1.112 9 V CB 0.478 32.287 31.823 -0.024 0.000 0.738 9 V HN 0.492 nan 8.190 nan 0.000 0.469 10 G N 0.536 109.337 108.800 0.001 0.000 2.148 10 G HA2 -0.191 3.765 3.960 -0.005 0.000 0.203 10 G HA3 -0.191 3.765 3.960 -0.005 0.000 0.203 10 G C -0.064 174.731 174.900 -0.176 0.000 0.993 10 G CA -0.181 44.907 45.100 -0.020 0.000 0.661 10 G HN 0.430 nan 8.290 nan 0.000 0.518 11 N N 0.231 118.850 118.700 -0.136 0.000 2.518 11 N HA 0.402 5.139 4.740 -0.005 0.000 0.266 11 N C -0.262 175.142 175.510 -0.176 0.000 1.196 11 N CA 0.219 53.113 53.050 -0.261 0.000 0.947 11 N CB 0.227 38.678 38.487 -0.059 0.000 1.098 11 N HN 0.021 nan 8.380 nan 0.000 0.450 12 F N 1.672 121.520 119.950 -0.170 0.000 2.467 12 F HA 0.384 4.911 4.527 0.001 0.000 0.349 12 F C 0.670 176.273 175.800 -0.328 0.000 1.182 12 F CA -0.412 57.410 58.000 -0.297 0.000 1.279 12 F CB -0.315 38.511 39.000 -0.290 0.000 1.626 12 F HN 0.045 nan 8.300 nan 0.000 0.596 13 K N 0.971 121.176 120.400 -0.326 0.000 2.527 13 K HA 0.552 4.869 4.320 -0.005 0.000 0.260 13 K C -1.378 174.810 176.600 -0.686 0.000 0.937 13 K CA -0.796 55.203 56.287 -0.479 0.000 0.826 13 K CB 2.524 34.629 32.500 -0.659 0.000 1.359 13 K HN 0.010 nan 8.250 nan 0.000 0.434 14 F N 1.246 120.984 119.950 -0.354 0.000 2.397 14 F HA 0.405 4.933 4.527 0.001 0.000 0.331 14 F C -0.430 175.183 175.800 -0.312 0.000 1.090 14 F CA -0.254 57.655 58.000 -0.153 0.000 1.065 14 F CB 0.861 39.957 39.000 0.159 0.000 1.184 14 F HN 0.312 nan 8.300 nan 0.000 0.499 15 Y N 2.971 123.446 120.300 0.291 0.000 2.327 15 Y HA 0.366 4.912 4.550 -0.007 0.000 0.325 15 Y C -2.392 173.605 175.900 0.162 0.000 0.999 15 Y CA -2.618 55.588 58.100 0.177 0.000 1.195 15 Y CB 1.086 39.608 38.460 0.103 0.000 1.132 15 Y HN 0.321 nan 8.280 nan 0.000 0.455 16 P HA 0.124 nan 4.420 nan 0.000 0.278 16 P C -0.070 177.362 177.300 0.220 0.000 1.266 16 P CA -0.329 62.908 63.100 0.229 0.000 0.807 16 P CB 1.494 33.288 31.700 0.158 0.000 1.094 17 D N -2.146 118.344 120.400 0.150 0.000 2.339 17 D HA 0.078 4.715 4.640 -0.005 0.000 0.217 17 D C -0.275 176.067 176.300 0.069 0.000 1.050 17 D CA -0.040 54.035 54.000 0.125 0.000 0.856 17 D CB -0.182 40.650 40.800 0.054 0.000 0.922 17 D HN 0.047 nan 8.370 nan 0.000 0.518 18 S N 0.437 116.196 115.700 0.098 0.000 2.614 18 S HA 0.619 5.086 4.470 -0.005 0.000 0.288 18 S C -0.687 173.980 174.600 0.111 0.000 1.137 18 S CA -0.905 57.345 58.200 0.084 0.000 0.992 18 S CB 1.616 64.846 63.200 0.049 0.000 1.026 18 S HN 0.324 nan 8.310 nan 0.000 0.486 19 I N 0.162 120.813 120.570 0.134 0.000 2.894 19 I HA 0.691 4.857 4.170 -0.005 0.000 0.302 19 I C -1.231 174.947 176.117 0.101 0.000 1.188 19 I CA -0.481 60.882 61.300 0.104 0.000 1.014 19 I CB 1.751 39.799 38.000 0.080 0.000 1.242 19 I HN 0.433 nan 8.210 nan 0.000 0.430 20 T N 5.224 119.819 114.554 0.068 0.000 2.792 20 T HA 0.677 5.023 4.350 -0.005 0.000 0.280 20 T C -0.047 174.680 174.700 0.044 0.000 0.990 20 T CA -0.485 61.651 62.100 0.061 0.000 0.960 20 T CB 1.848 70.743 68.868 0.045 0.000 0.939 20 T HN 0.729 nan 8.240 nan 0.000 0.439 21 V N 0.451 120.394 119.914 0.049 0.000 3.074 21 V HA 0.839 4.956 4.120 -0.005 0.000 0.314 21 V C -0.082 176.027 176.094 0.026 0.000 1.117 21 V CA -0.971 61.345 62.300 0.027 0.000 1.014 21 V CB 2.044 33.878 31.823 0.019 0.000 1.057 21 V HN 0.743 nan 8.190 nan 0.000 0.438 22 S N 1.532 117.239 115.700 0.011 0.000 2.586 22 S HA 0.694 5.160 4.470 -0.005 0.000 0.274 22 S C 0.517 175.120 174.600 0.006 0.000 1.281 22 S CA 0.074 58.280 58.200 0.009 0.000 1.035 22 S CB 1.258 64.459 63.200 0.002 0.000 0.962 22 S HN 1.618 nan 8.310 nan 0.000 0.512 23 A N 1.595 124.420 122.820 0.008 0.000 2.580 23 A HA 0.441 4.758 4.320 -0.005 0.000 0.244 23 A C 1.558 179.134 177.584 -0.014 0.000 1.045 23 A CA 0.525 52.562 52.037 0.001 0.000 0.761 23 A CB -1.172 17.830 19.000 0.004 0.000 0.962 23 A HN 1.752 nan 8.150 nan 0.000 0.512 24 G N 1.187 109.971 108.800 -0.027 0.000 2.268 24 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.240 24 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.240 24 G C 0.301 175.178 174.900 -0.039 0.000 1.010 24 G CA 0.457 45.536 45.100 -0.034 0.000 0.618 24 G HN 1.186 nan 8.290 nan 0.000 0.516 25 E N 1.490 121.671 120.200 -0.032 0.000 2.366 25 E HA 0.526 4.873 4.350 -0.005 0.000 0.266 25 E C 0.841 177.410 176.600 -0.053 0.000 1.015 25 E CA 0.093 56.471 56.400 -0.037 0.000 0.906 25 E CB 0.462 30.145 29.700 -0.027 0.000 0.979 25 E HN 0.803 nan 8.360 nan 0.000 0.443 26 A N 3.886 126.667 122.820 -0.065 0.000 2.407 26 A HA 0.301 4.618 4.320 -0.005 0.000 0.248 26 A C -0.419 177.100 177.584 -0.110 0.000 1.082 26 A CA -0.583 51.401 52.037 -0.088 0.000 0.785 26 A CB 0.850 19.793 19.000 -0.095 0.000 1.020 26 A HN 0.480 nan 8.150 nan 0.000 0.489 27 V N 2.612 122.442 119.914 -0.140 0.000 2.370 27 V HA 0.305 4.422 4.120 -0.005 0.000 0.279 27 V C 0.301 176.204 176.094 -0.318 0.000 1.029 27 V CA -0.441 61.693 62.300 -0.276 0.000 0.870 27 V CB 1.105 32.711 31.823 -0.363 0.000 0.984 27 V HN 0.955 nan 8.190 nan 0.000 0.451 28 E N 4.413 124.433 120.200 -0.300 0.000 2.081 28 E HA 0.407 4.754 4.350 -0.005 0.000 0.276 28 E C -1.437 175.039 176.600 -0.208 0.000 0.950 28 E CA -0.593 55.701 56.400 -0.177 0.000 0.776 28 E CB 0.711 30.359 29.700 -0.087 0.000 1.094 28 E HN 0.547 nan 8.360 nan 0.000 0.402 29 F N 2.711 122.692 119.950 0.051 0.000 2.411 29 F HA 0.257 4.779 4.527 -0.008 0.000 0.355 29 F C 0.439 176.314 175.800 0.125 0.000 1.117 29 F CA -0.162 57.900 58.000 0.102 0.000 1.139 29 F CB 1.692 40.771 39.000 0.132 0.000 1.120 29 F HN 0.180 nan 8.300 nan 0.000 0.493 30 T N 4.976 119.688 114.554 0.263 0.000 2.848 30 T HA 0.353 4.700 4.350 -0.005 0.000 0.285 30 T C -0.650 174.167 174.700 0.194 0.000 0.995 30 T CA -0.624 61.593 62.100 0.194 0.000 0.970 30 T CB 1.502 70.442 68.868 0.120 0.000 0.976 30 T HN 0.336 nan 8.240 nan 0.000 0.441 31 L N 4.380 125.708 121.223 0.175 0.000 2.490 31 L HA 0.393 4.729 4.340 -0.005 0.000 0.274 31 L C -0.733 176.221 176.870 0.140 0.000 1.201 31 L CA 0.485 55.426 54.840 0.169 0.000 0.869 31 L CB 0.353 42.500 42.059 0.147 0.000 1.123 31 L HN 0.448 nan 8.230 nan 0.000 0.484 32 V N 5.442 125.447 119.914 0.151 0.000 2.531 32 V HA 0.898 5.014 4.120 -0.005 0.000 0.301 32 V C 0.446 176.613 176.094 0.121 0.000 1.034 32 V CA 0.135 62.503 62.300 0.113 0.000 0.865 32 V CB 0.658 32.539 31.823 0.096 0.000 0.995 32 V HN 1.211 nan 8.190 nan 0.000 0.424 33 G N 4.730 113.581 108.800 0.085 0.000 2.685 33 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.387 33 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.387 33 G C -0.045 174.895 174.900 0.066 0.000 1.324 33 G CA 0.097 45.242 45.100 0.075 0.000 0.878 33 G HN 0.642 nan 8.290 nan 0.000 0.527 34 E N -0.303 119.926 120.200 0.050 0.000 2.415 34 E HA 0.226 4.573 4.350 -0.005 0.000 0.197 34 E C 1.528 178.133 176.600 0.008 0.000 1.007 34 E CA 0.990 57.408 56.400 0.029 0.000 0.890 34 E CB 0.187 29.901 29.700 0.023 0.000 0.891 34 E HN 0.567 nan 8.360 nan 0.000 0.496 35 T N 3.864 118.423 114.554 0.008 0.000 2.799 35 T HA 0.192 4.539 4.350 -0.005 0.000 0.296 35 T C -2.464 172.074 174.700 -0.270 0.000 0.947 35 T CA -1.230 60.819 62.100 -0.085 0.000 1.141 35 T CB 0.885 69.738 68.868 -0.024 0.000 0.891 35 T HN -0.074 nan 8.240 nan 0.000 0.533 36 P HA 0.272 nan 4.420 nan 0.000 0.271 36 P C -0.327 176.722 177.300 -0.420 0.000 1.218 36 P CA -0.187 62.781 63.100 -0.220 0.000 0.780 36 P CB 0.591 32.219 31.700 -0.121 0.000 0.901 37 H N 0.782 119.863 119.070 0.020 0.000 2.990 37 H HA 0.436 4.986 4.556 -0.010 0.000 0.343 37 H C -0.117 175.182 175.328 -0.048 0.000 1.270 37 H CA -0.385 55.662 56.048 -0.002 0.000 1.118 37 H CB 2.159 31.902 29.762 -0.031 0.000 1.861 37 H HN 0.495 nan 8.280 nan 0.000 0.544 38 N N 0.610 119.350 118.700 0.068 0.000 3.278 38 N HA 0.357 5.094 4.740 -0.005 0.000 0.307 38 N C -1.368 174.074 175.510 -0.112 0.000 1.551 38 N CA -0.677 52.328 53.050 -0.074 0.000 0.794 38 N CB 2.117 40.514 38.487 -0.150 0.000 1.770 38 N HN 0.521 nan 8.380 nan 0.000 0.612 39 I N 0.476 120.830 120.570 -0.359 0.000 2.607 39 I HA 0.559 4.726 4.170 -0.005 0.000 0.290 39 I C -1.765 173.957 176.117 -0.659 0.000 1.129 39 I CA -0.615 60.361 61.300 -0.539 0.000 1.042 39 I CB 1.502 38.895 38.000 -1.012 0.000 1.242 39 I HN 0.397 nan 8.210 nan 0.000 0.421 40 V N 7.767 127.239 119.914 -0.737 0.000 2.686 40 V HA 0.434 4.551 4.120 -0.005 0.000 0.306 40 V C -0.654 174.978 176.094 -0.770 0.000 1.065 40 V CA -0.579 61.305 62.300 -0.693 0.000 0.894 40 V CB 2.101 33.493 31.823 -0.717 0.000 1.004 40 V HN 0.523 nan 8.190 nan 0.000 0.424 41 F N 2.167 121.968 119.950 -0.249 0.000 2.412 41 F HA 0.326 4.851 4.527 -0.003 0.000 0.348 41 F C 1.076 176.895 175.800 0.031 0.000 1.102 41 F CA -0.235 57.734 58.000 -0.052 0.000 1.196 41 F CB 0.605 39.613 39.000 0.013 0.000 1.144 41 F HN 0.471 nan 8.300 nan 0.000 0.541 42 D N 4.177 124.785 120.400 0.347 0.000 2.458 42 D HA 0.066 4.703 4.640 -0.005 0.000 0.243 42 D C 0.026 176.497 176.300 0.284 0.000 1.146 42 D CA 0.471 54.679 54.000 0.347 0.000 0.877 42 D CB 1.043 42.023 40.800 0.300 0.000 1.176 42 D HN 0.132 nan 8.370 nan 0.000 0.461 43 I N 4.008 124.704 120.570 0.209 0.000 2.307 43 I HA 0.199 4.366 4.170 -0.005 0.000 0.289 43 I C -1.967 174.228 176.117 0.130 0.000 1.021 43 I CA -2.080 59.314 61.300 0.157 0.000 1.224 43 I CB 0.242 38.309 38.000 0.112 0.000 1.376 43 I HN -0.041 nan 8.210 nan 0.000 0.470 44 P HA 0.170 nan 4.420 nan 0.000 0.268 44 P C -0.076 177.265 177.300 0.069 0.000 1.204 44 P CA -0.266 62.889 63.100 0.093 0.000 0.768 44 P CB 0.600 32.352 31.700 0.088 0.000 0.842 45 A N 2.460 125.312 122.820 0.053 0.000 2.524 45 A HA 0.446 4.763 4.320 -0.005 0.000 0.250 45 A C 1.450 179.056 177.584 0.036 0.000 1.078 45 A CA 0.899 52.960 52.037 0.039 0.000 0.761 45 A CB -0.985 18.033 19.000 0.029 0.000 1.012 45 A HN 0.870 nan 8.150 nan 0.000 0.500 46 G N 1.296 110.116 108.800 0.034 0.000 2.612 46 G HA2 0.215 4.172 3.960 -0.005 0.000 0.200 46 G HA3 0.215 4.172 3.960 -0.005 0.000 0.200 46 G C 0.738 175.659 174.900 0.035 0.000 1.053 46 G CA 0.175 45.292 45.100 0.030 0.000 0.707 46 G HN 2.206 nan 8.290 nan 0.000 0.497 47 A N 2.443 125.292 122.820 0.049 0.000 2.565 47 A HA 0.556 4.872 4.320 -0.005 0.000 0.237 47 A C -1.161 176.449 177.584 0.042 0.000 1.053 47 A CA 0.364 52.435 52.037 0.058 0.000 0.755 47 A CB -0.419 18.630 19.000 0.083 0.000 0.980 47 A HN 0.358 nan 8.150 nan 0.000 0.506 48 P HA 0.189 nan 4.420 nan 0.000 0.269 48 P C 1.343 178.656 177.300 0.023 0.000 1.215 48 P CA 0.409 63.525 63.100 0.027 0.000 0.780 48 P CB 0.482 32.197 31.700 0.025 0.000 0.898 49 G N 1.047 109.857 108.800 0.016 0.000 2.469 49 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.219 49 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.219 49 G C 1.398 176.301 174.900 0.005 0.000 1.150 49 G CA 1.640 46.747 45.100 0.012 0.000 0.763 49 G HN 0.633 nan 8.290 nan 0.000 0.561 50 T N -0.736 113.819 114.554 0.002 0.000 2.720 50 T HA -0.120 4.227 4.350 -0.005 0.000 0.268 50 T C 2.275 176.964 174.700 -0.018 0.000 1.037 50 T CA 1.624 63.719 62.100 -0.007 0.000 1.144 50 T CB -0.556 68.309 68.868 -0.005 0.000 0.864 50 T HN 0.047 nan 8.240 nan 0.000 0.444 51 V N 2.235 122.146 119.914 -0.006 0.000 2.358 51 V HA 0.004 4.121 4.120 -0.005 0.000 0.246 51 V C 3.290 179.365 176.094 -0.033 0.000 1.047 51 V CA 1.408 63.699 62.300 -0.017 0.000 1.035 51 V CB -1.474 30.378 31.823 0.049 0.000 0.658 51 V HN 0.691 nan 8.190 nan 0.000 0.452 52 A N -0.069 122.752 122.820 0.001 0.000 1.908 52 A HA -0.243 4.073 4.320 -0.005 0.000 0.218 52 A C 2.493 180.070 177.584 -0.012 0.000 1.181 52 A CA 2.466 54.507 52.037 0.006 0.000 0.627 52 A CB -0.786 18.228 19.000 0.023 0.000 0.818 52 A HN 0.516 nan 8.150 nan 0.000 0.445 53 S N -0.392 115.298 115.700 -0.016 0.000 2.368 53 S HA -0.179 4.288 4.470 -0.005 0.000 0.225 53 S C 1.843 176.417 174.600 -0.044 0.000 1.030 53 S CA 1.537 59.725 58.200 -0.020 0.000 0.999 53 S CB -0.336 62.855 63.200 -0.016 0.000 0.844 53 S HN 0.709 nan 8.310 nan 0.000 0.459 54 E N 0.889 121.042 120.200 -0.078 0.000 2.058 54 E HA -0.116 4.231 4.350 -0.005 0.000 0.194 54 E C 2.031 178.524 176.600 -0.178 0.000 0.997 54 E CA 1.048 57.368 56.400 -0.133 0.000 0.801 54 E CB -0.277 29.309 29.700 -0.189 0.000 0.746 54 E HN 0.417 nan 8.360 nan 0.000 0.450 55 L N 0.744 121.851 121.223 -0.194 0.000 2.109 55 L HA -0.157 4.179 4.340 -0.005 0.000 0.207 55 L C 2.391 179.251 176.870 -0.015 0.000 1.086 55 L CA 1.021 55.730 54.840 -0.219 0.000 0.760 55 L CB -0.286 41.673 42.059 -0.167 0.000 0.910 55 L HN 0.037 nan 8.230 nan 0.000 0.437 56 K N 0.271 120.677 120.400 0.009 0.000 2.057 56 K HA -0.152 4.165 4.320 -0.005 0.000 0.207 56 K C 2.202 178.841 176.600 0.066 0.000 1.049 56 K CA 1.464 57.779 56.287 0.047 0.000 0.931 56 K CB -0.238 32.281 32.500 0.031 0.000 0.714 56 K HN 0.276 nan 8.250 nan 0.000 0.440 57 A N 1.175 124.018 122.820 0.038 0.000 2.015 57 A HA -0.026 4.291 4.320 -0.005 0.000 0.219 57 A C 2.129 179.793 177.584 0.134 0.000 1.163 57 A CA 1.556 53.630 52.037 0.062 0.000 0.646 57 A CB -0.344 18.663 19.000 0.012 0.000 0.806 57 A HN 0.318 nan 8.150 nan 0.000 0.448 58 A N -0.687 122.204 122.820 0.118 0.000 2.238 58 A HA 0.408 4.725 4.320 -0.005 0.000 0.208 58 A C 0.866 178.804 177.584 0.591 0.000 1.177 58 A CA 0.397 52.584 52.037 0.250 0.000 0.804 58 A CB -0.203 18.776 19.000 -0.036 0.000 0.823 58 A HN 0.290 nan 8.150 nan 0.000 0.482 59 S N 0.031 115.960 115.700 0.381 0.000 2.501 59 S HA 0.599 5.066 4.470 -0.005 0.000 0.301 59 S C 0.010 174.516 174.600 -0.157 0.000 1.096 59 S CA -0.516 57.748 58.200 0.106 0.000 1.063 59 S CB 1.223 64.454 63.200 0.051 0.000 1.042 59 S HN 0.450 nan 8.310 nan 0.000 0.494 60 M N 2.031 121.256 119.600 -0.624 0.000 2.226 60 M HA 0.173 4.650 4.480 -0.005 0.000 0.324 60 M C -0.156 175.988 176.300 -0.261 0.000 1.112 60 M CA -0.234 54.708 55.300 -0.597 0.000 1.176 60 M CB 0.242 32.404 32.600 -0.731 0.000 1.430 60 M HN 0.507 nan 8.290 nan 0.000 0.462 61 D N 1.249 121.549 120.400 -0.167 0.000 2.362 61 D HA 0.032 4.668 4.640 -0.005 0.000 0.242 61 D C 0.679 176.918 176.300 -0.102 0.000 1.132 61 D CA 0.133 54.076 54.000 -0.094 0.000 0.907 61 D CB 0.675 41.441 40.800 -0.055 0.000 1.195 61 D HN 0.496 nan 8.370 nan 0.000 0.429 62 E N 0.447 120.609 120.200 -0.063 0.000 2.478 62 E HA -0.137 4.209 4.350 -0.005 0.000 0.198 62 E C 0.619 177.187 176.600 -0.053 0.000 1.046 62 E CA 0.270 56.639 56.400 -0.051 0.000 0.870 62 E CB 0.113 29.806 29.700 -0.012 0.000 0.818 62 E HN 0.240 nan 8.360 nan 0.000 0.527 63 N N 1.048 119.718 118.700 -0.051 0.000 2.268 63 N HA -0.040 4.697 4.740 -0.005 0.000 0.204 63 N C -0.826 174.652 175.510 -0.052 0.000 1.124 63 N CA 0.187 53.209 53.050 -0.046 0.000 0.838 63 N CB 0.495 38.963 38.487 -0.032 0.000 0.994 63 N HN -0.053 nan 8.380 nan 0.000 0.489 64 D N 0.296 120.652 120.400 -0.072 0.000 2.375 64 D HA 0.308 4.945 4.640 -0.005 0.000 0.247 64 D C -0.966 175.280 176.300 -0.090 0.000 1.061 64 D CA -0.360 53.594 54.000 -0.077 0.000 0.834 64 D CB 1.586 42.328 40.800 -0.098 0.000 1.247 64 D HN 0.054 nan 8.370 nan 0.000 0.489 65 L N 2.940 124.124 121.223 -0.065 0.000 2.370 65 L HA 0.462 4.799 4.340 -0.005 0.000 0.266 65 L C 0.014 176.868 176.870 -0.027 0.000 1.002 65 L CA -0.939 53.866 54.840 -0.057 0.000 0.818 65 L CB 2.302 44.326 42.059 -0.059 0.000 1.325 65 L HN 0.225 nan 8.230 nan 0.000 0.418 66 L N 1.700 122.920 121.223 -0.004 0.000 2.439 66 L HA 0.362 4.699 4.340 -0.005 0.000 0.269 66 L C 0.454 177.342 176.870 0.030 0.000 1.179 66 L CA 0.242 55.106 54.840 0.039 0.000 0.828 66 L CB 1.078 43.190 42.059 0.088 0.000 1.106 66 L HN 0.828 nan 8.230 nan 0.000 0.467 67 S N 0.130 115.852 115.700 0.038 0.000 2.840 67 S HA 0.279 4.746 4.470 -0.005 0.000 0.307 67 S C 0.310 174.933 174.600 0.038 0.000 1.180 67 S CA -0.765 57.451 58.200 0.027 0.000 0.846 67 S CB 1.541 64.748 63.200 0.012 0.000 1.233 67 S HN 0.511 nan 8.310 nan 0.000 0.548 68 E N 0.802 121.020 120.200 0.030 0.000 2.204 68 E HA -0.019 4.328 4.350 -0.005 0.000 0.194 68 E C 0.740 177.358 176.600 0.031 0.000 0.989 68 E CA 1.807 58.227 56.400 0.032 0.000 0.824 68 E CB -0.559 29.156 29.700 0.025 0.000 0.756 68 E HN 0.647 nan 8.360 nan 0.000 0.477 69 D N 0.264 120.680 120.400 0.027 0.000 2.083 69 D HA -0.133 4.504 4.640 -0.005 0.000 0.199 69 D C 0.569 176.890 176.300 0.035 0.000 0.980 69 D CA 1.193 55.209 54.000 0.026 0.000 0.851 69 D CB -0.196 40.616 40.800 0.020 0.000 0.997 69 D HN 0.190 nan 8.370 nan 0.000 0.449 70 E N 1.436 121.660 120.200 0.040 0.000 1.936 70 E HA 0.071 4.418 4.350 -0.005 0.000 0.267 70 E C -1.930 174.712 176.600 0.070 0.000 1.076 70 E CA -1.748 54.685 56.400 0.055 0.000 0.870 70 E CB 1.092 30.824 29.700 0.054 0.000 1.093 70 E HN 0.030 nan 8.360 nan 0.000 0.411 71 P HA -0.008 nan 4.420 nan 0.000 0.226 71 P C 0.161 177.537 177.300 0.126 0.000 1.161 71 P CA 0.427 63.581 63.100 0.090 0.000 0.804 71 P CB 0.395 32.139 31.700 0.074 0.000 0.829 72 S N -1.395 114.388 115.700 0.138 0.000 2.667 72 S HA 0.728 5.195 4.470 -0.005 0.000 0.292 72 S C -1.426 173.335 174.600 0.268 0.000 1.126 72 S CA -0.718 57.598 58.200 0.192 0.000 0.881 72 S CB 1.693 64.978 63.200 0.142 0.000 1.132 72 S HN -0.042 nan 8.310 nan 0.000 0.492 73 F N 0.345 120.370 119.950 0.124 0.000 2.596 73 F HA 0.679 5.202 4.527 -0.006 0.000 0.311 73 F C -1.505 174.395 175.800 0.167 0.000 1.116 73 F CA -0.618 57.454 58.000 0.119 0.000 0.957 73 F CB 1.761 40.819 39.000 0.096 0.000 1.250 73 F HN 0.717 nan 8.300 nan 0.000 0.444 74 K N 4.613 124.627 120.400 -0.644 0.000 2.307 74 K HA 0.800 5.117 4.320 -0.005 0.000 0.263 74 K C -1.105 175.088 176.600 -0.679 0.000 0.973 74 K CA -0.720 55.293 56.287 -0.456 0.000 0.846 74 K CB 1.860 34.203 32.500 -0.262 0.000 1.100 74 K HN 0.641 nan 8.250 nan 0.000 0.438 75 A N 3.484 126.148 122.820 -0.259 0.000 2.318 75 A HA 0.485 4.802 4.320 -0.005 0.000 0.324 75 A C -0.870 176.675 177.584 -0.065 0.000 1.170 75 A CA -0.750 51.246 52.037 -0.068 0.000 0.810 75 A CB 0.614 19.849 19.000 0.393 0.000 1.198 75 A HN 0.658 nan 8.150 nan 0.000 0.484 76 K N 1.811 122.151 120.400 -0.099 0.000 2.450 76 K HA 0.557 4.874 4.320 -0.005 0.000 0.257 76 K C -1.491 175.019 176.600 -0.149 0.000 0.953 76 K CA -0.468 55.755 56.287 -0.106 0.000 0.844 76 K CB 2.193 34.635 32.500 -0.097 0.000 1.103 76 K HN 0.415 nan 8.250 nan 0.000 0.429 77 V N 2.374 122.187 119.914 -0.167 0.000 2.407 77 V HA 0.115 4.232 4.120 -0.005 0.000 0.291 77 V C 0.521 176.533 176.094 -0.137 0.000 1.018 77 V CA -0.389 61.763 62.300 -0.247 0.000 0.842 77 V CB 1.595 33.144 31.823 -0.457 0.000 0.996 77 V HN 0.819 nan 8.190 nan 0.000 0.426 78 S N 2.084 117.715 115.700 -0.115 0.000 2.458 78 S HA 0.005 4.471 4.470 -0.005 0.000 0.223 78 S C 0.955 175.546 174.600 -0.015 0.000 1.019 78 S CA 0.357 58.525 58.200 -0.054 0.000 0.937 78 S CB 0.249 63.419 63.200 -0.049 0.000 0.788 78 S HN 0.802 nan 8.310 nan 0.000 0.511 79 T N 4.672 119.219 114.554 -0.010 0.000 2.749 79 T HA 0.314 4.660 4.350 -0.005 0.000 0.295 79 T C -2.627 172.171 174.700 0.163 0.000 0.936 79 T CA -1.189 60.952 62.100 0.068 0.000 1.060 79 T CB 1.033 69.951 68.868 0.085 0.000 0.904 79 T HN 0.035 nan 8.240 nan 0.000 0.500 80 P HA 0.445 nan 4.420 nan 0.000 0.266 80 P C 0.372 177.721 177.300 0.081 0.000 1.195 80 P CA 0.440 63.598 63.100 0.097 0.000 0.768 80 P CB 0.562 32.289 31.700 0.045 0.000 0.838 81 G N 0.573 109.378 108.800 0.007 0.000 2.369 81 G HA2 0.297 4.253 3.960 -0.005 0.000 0.293 81 G HA3 0.297 4.253 3.960 -0.005 0.000 0.293 81 G C -1.599 173.046 174.900 -0.425 0.000 1.301 81 G CA -0.647 44.309 45.100 -0.240 0.000 0.913 81 G HN 0.422 nan 8.290 nan 0.000 0.540 82 T N 0.565 114.746 114.554 -0.621 0.000 2.807 82 T HA 0.710 5.057 4.350 -0.005 0.000 0.279 82 T C -1.377 172.938 174.700 -0.641 0.000 0.993 82 T CA -0.105 61.733 62.100 -0.436 0.000 0.970 82 T CB 1.144 69.906 68.868 -0.176 0.000 0.950 82 T HN 0.455 nan 8.240 nan 0.000 0.441 83 Y N 0.451 120.824 120.300 0.122 0.000 2.512 83 Y HA 0.545 5.091 4.550 -0.006 0.000 0.348 83 Y C 0.591 176.627 175.900 0.227 0.000 0.990 83 Y CA -1.054 57.161 58.100 0.192 0.000 1.033 83 Y CB 1.906 40.499 38.460 0.222 0.000 1.259 83 Y HN 0.464 nan 8.280 nan 0.000 0.461 84 T N 4.377 119.131 114.554 0.333 0.000 2.824 84 T HA 0.626 4.973 4.350 -0.005 0.000 0.280 84 T C -0.911 173.880 174.700 0.151 0.000 0.995 84 T CA -0.570 61.589 62.100 0.099 0.000 1.009 84 T CB 0.222 69.114 68.868 0.041 0.000 0.955 84 T HN 0.428 nan 8.240 nan 0.000 0.452 85 F N 1.008 120.900 119.950 -0.098 0.000 2.611 85 F HA 0.877 5.399 4.527 -0.008 0.000 0.324 85 F C -0.962 174.690 175.800 -0.247 0.000 1.061 85 F CA -1.846 55.879 58.000 -0.459 0.000 0.954 85 F CB 1.049 39.337 39.000 -1.187 0.000 1.301 85 F HN 0.652 nan 8.300 nan 0.000 0.482 86 Y N -0.836 119.462 120.300 -0.004 0.000 2.655 86 Y HA 0.618 5.164 4.550 -0.007 0.000 0.336 86 Y C -1.275 174.753 175.900 0.213 0.000 1.154 86 Y CA -2.492 55.679 58.100 0.118 0.000 1.055 86 Y CB 0.648 39.132 38.460 0.039 0.000 1.295 86 Y HN 1.042 nan 8.280 nan 0.000 0.465 87 C N 2.516 122.113 119.300 0.496 0.000 2.347 87 C HA 0.406 4.862 4.460 -0.005 0.000 0.353 87 C C 1.477 176.650 174.990 0.305 0.000 1.273 87 C CA 0.563 59.757 59.018 0.293 0.000 1.861 87 C CB -0.093 27.765 27.740 0.198 0.000 2.420 87 C HN 1.043 nan 8.230 nan 0.000 0.542 88 T N 6.518 121.181 114.554 0.181 0.000 2.595 88 T HA -0.089 4.257 4.350 -0.005 0.000 0.264 88 T C -0.630 174.054 174.700 -0.028 0.000 1.058 88 T CA 2.491 64.680 62.100 0.148 0.000 1.166 88 T CB -0.985 67.915 68.868 0.054 0.000 0.863 88 T HN 0.770 nan 8.240 nan 0.000 0.415 89 P HA -0.081 nan 4.420 nan 0.000 0.217 89 P C 0.491 177.464 177.300 -0.546 0.000 1.150 89 P CA 1.486 64.343 63.100 -0.406 0.000 0.832 89 P CB -0.243 31.093 31.700 -0.607 0.000 0.787 90 H N -1.446 117.531 119.070 -0.155 0.000 2.505 90 H HA 0.228 4.783 4.556 -0.001 0.000 0.289 90 H C 1.937 177.222 175.328 -0.072 0.000 1.052 90 H CA -0.178 55.725 56.048 -0.241 0.000 1.156 90 H CB 0.056 29.546 29.762 -0.453 0.000 1.507 90 H HN 0.065 nan 8.280 nan 0.000 0.548 91 K N 0.797 121.214 120.400 0.028 0.000 2.044 91 K HA -0.210 4.107 4.320 -0.005 0.000 0.210 91 K C 2.345 178.933 176.600 -0.020 0.000 1.049 91 K CA 1.678 57.967 56.287 0.005 0.000 0.927 91 K CB -0.066 32.353 32.500 -0.134 0.000 0.713 91 K HN 0.279 nan 8.250 nan 0.000 0.443 92 S N -0.485 115.197 115.700 -0.030 0.000 2.474 92 S HA -0.017 4.450 4.470 -0.005 0.000 0.235 92 S C 1.464 176.091 174.600 0.045 0.000 0.997 92 S CA 0.836 59.030 58.200 -0.010 0.000 0.949 92 S CB -0.081 63.108 63.200 -0.020 0.000 0.766 92 S HN 0.405 nan 8.310 nan 0.000 0.517 93 A N 0.617 123.493 122.820 0.094 0.000 2.337 93 A HA 0.396 4.712 4.320 -0.005 0.000 0.227 93 A C 0.798 178.483 177.584 0.169 0.000 1.259 93 A CA 0.267 52.418 52.037 0.189 0.000 0.870 93 A CB -1.022 18.199 19.000 0.368 0.000 0.927 93 A HN 0.738 nan 8.150 nan 0.000 0.497 94 N N -2.350 116.413 118.700 0.104 0.000 2.818 94 N HA -0.169 4.568 4.740 -0.005 0.000 0.250 94 N C 0.013 175.585 175.510 0.103 0.000 1.108 94 N CA 0.777 53.874 53.050 0.078 0.000 0.745 94 N CB -1.330 37.191 38.487 0.057 0.000 1.104 94 N HN 0.638 nan 8.380 nan 0.000 0.557 95 M N 1.596 121.284 119.600 0.147 0.000 2.557 95 M HA 0.109 4.586 4.480 -0.005 0.000 0.328 95 M C -0.319 176.181 176.300 0.332 0.000 1.423 95 M CA 0.250 55.649 55.300 0.166 0.000 1.418 95 M CB -0.094 32.571 32.600 0.108 0.000 1.381 95 M HN 0.101 nan 8.290 nan 0.000 0.467 96 K N 2.934 123.521 120.400 0.310 0.000 2.548 96 K HA 0.965 5.282 4.320 -0.005 0.000 0.282 96 K C -1.104 175.420 176.600 -0.127 0.000 1.006 96 K CA -1.136 55.231 56.287 0.134 0.000 0.892 96 K CB 1.737 34.248 32.500 0.019 0.000 1.499 96 K HN 0.541 nan 8.250 nan 0.000 0.433 97 G N -0.140 108.178 108.800 -0.803 0.000 2.600 97 G HA2 0.573 4.529 3.960 -0.005 0.000 0.293 97 G HA3 0.573 4.529 3.960 -0.005 0.000 0.293 97 G C -1.505 172.715 174.900 -1.132 0.000 1.408 97 G CA -0.522 43.993 45.100 -0.975 0.000 0.782 97 G HN 0.826 nan 8.290 nan 0.000 0.482 98 T N -1.720 112.511 114.554 -0.539 0.000 2.893 98 T HA 0.732 5.079 4.350 -0.005 0.000 0.291 98 T C -0.833 173.987 174.700 0.201 0.000 1.028 98 T CA -0.766 61.239 62.100 -0.159 0.000 0.995 98 T CB 1.922 70.756 68.868 -0.057 0.000 1.051 98 T HN 0.673 nan 8.240 nan 0.000 0.470 99 L N 2.571 124.021 121.223 0.378 0.000 2.349 99 L HA 0.540 4.877 4.340 -0.005 0.000 0.278 99 L C -0.773 176.281 176.870 0.307 0.000 0.996 99 L CA -0.519 54.585 54.840 0.441 0.000 0.825 99 L CB 1.922 44.387 42.059 0.676 0.000 1.243 99 L HN 0.917 nan 8.230 nan 0.000 0.412 100 T N 3.850 118.520 114.554 0.192 0.000 2.767 100 T HA 0.427 4.774 4.350 -0.005 0.000 0.284 100 T C -0.219 174.563 174.700 0.137 0.000 0.973 100 T CA -0.328 61.846 62.100 0.123 0.000 0.996 100 T CB 1.799 70.703 68.868 0.061 0.000 0.927 100 T HN 0.292 nan 8.240 nan 0.000 0.456 101 V N 5.083 125.089 119.914 0.153 0.000 2.347 101 V HA 0.402 4.519 4.120 -0.005 0.000 0.280 101 V C 0.268 176.408 176.094 0.076 0.000 1.021 101 V CA -1.005 61.373 62.300 0.129 0.000 0.847 101 V CB 1.195 33.133 31.823 0.192 0.000 0.990 101 V HN 0.634 nan 8.190 nan 0.000 0.444 102 K N 0.000 120.430 120.400 0.049 0.000 2.780 102 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 102 K CA 0.000 56.305 56.287 0.031 0.000 0.838 102 K CB 0.000 32.513 32.500 0.022 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543