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 1sfx_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXSNPLGELV KALEKLSFKP SDVRIYSLLL ERGGXRVSEI ARELDLSARF DATA SEQUENCE VRDRLKVLLK RGFVRREIVE KGWVGYIYSA EKPEKVLKEF KSSILGEIER DATA SEQUENCE IEKXFTDGS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.340 175.328 0.020 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.767 29.762 0.008 0.000 1.292 3 N N 2.035 120.937 118.700 0.336 0.000 2.461 3 N HA 0.419 5.160 4.740 0.002 0.000 0.284 3 N C -2.165 173.422 175.510 0.127 0.000 1.049 3 N CA -2.082 51.080 53.050 0.185 0.000 0.889 3 N CB 2.031 40.571 38.487 0.089 0.000 1.365 3 N HN 0.213 nan 8.380 nan 0.000 0.499 4 P HA -0.072 nan 4.420 nan 0.000 0.217 4 P C 1.561 178.785 177.300 -0.126 0.000 1.150 4 P CA 0.772 63.638 63.100 -0.390 0.000 0.832 4 P CB 0.773 32.029 31.700 -0.739 0.000 0.787 5 L N -0.633 120.535 121.223 -0.092 0.000 2.056 5 L HA -0.060 4.282 4.340 0.002 0.000 0.207 5 L C 2.873 179.741 176.870 -0.004 0.000 1.078 5 L CA 1.915 56.730 54.840 -0.041 0.000 0.749 5 L CB -1.746 40.292 42.059 -0.034 0.000 0.901 5 L HN 0.064 nan 8.230 nan 0.000 0.433 6 G N -0.408 108.402 108.800 0.017 0.000 2.418 6 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 6 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 6 G C 1.469 176.396 174.900 0.045 0.000 1.158 6 G CA 0.322 45.443 45.100 0.034 0.000 0.771 6 G HN 0.269 nan 8.290 nan 0.000 0.545 7 E N 0.474 120.717 120.200 0.073 0.000 2.072 7 E HA -0.023 4.328 4.350 0.002 0.000 0.191 7 E C 2.687 179.316 176.600 0.047 0.000 0.985 7 E CA 0.413 56.863 56.400 0.084 0.000 0.801 7 E CB -0.339 29.464 29.700 0.171 0.000 0.750 7 E HN 0.445 nan 8.360 nan 0.000 0.452 8 L N 0.396 121.636 121.223 0.029 0.000 2.093 8 L HA -0.143 4.198 4.340 0.002 0.000 0.208 8 L C 2.541 179.420 176.870 0.015 0.000 1.085 8 L CA 0.556 55.404 54.840 0.014 0.000 0.755 8 L CB -0.438 41.620 42.059 -0.001 0.000 0.904 8 L HN -0.024 nan 8.230 nan 0.000 0.435 9 V N 0.075 119.998 119.914 0.016 0.000 2.287 9 V HA -0.330 3.791 4.120 0.002 0.000 0.248 9 V C 2.503 178.607 176.094 0.016 0.000 1.053 9 V CA 1.875 64.186 62.300 0.017 0.000 1.027 9 V CB -0.488 31.345 31.823 0.017 0.000 0.646 9 V HN 0.419 nan 8.190 nan 0.000 0.447 10 K N -0.102 120.308 120.400 0.016 0.000 2.057 10 K HA -0.126 4.196 4.320 0.002 0.000 0.207 10 K C 2.286 178.887 176.600 0.000 0.000 1.049 10 K CA 1.441 57.734 56.287 0.010 0.000 0.931 10 K CB -0.404 32.104 32.500 0.013 0.000 0.714 10 K HN 0.490 nan 8.250 nan 0.000 0.440 11 A N 1.218 124.039 122.820 0.001 0.000 1.898 11 A HA -0.124 4.198 4.320 0.002 0.000 0.216 11 A C 2.088 179.663 177.584 -0.016 0.000 1.181 11 A CA 1.219 53.247 52.037 -0.015 0.000 0.620 11 A CB -0.589 18.402 19.000 -0.015 0.000 0.819 11 A HN 0.156 nan 8.150 nan 0.000 0.442 12 L N -0.896 120.332 121.223 0.007 0.000 2.093 12 L HA -0.184 4.157 4.340 0.002 0.000 0.208 12 L C 2.628 179.507 176.870 0.016 0.000 1.085 12 L CA 1.699 56.557 54.840 0.030 0.000 0.755 12 L CB -0.450 41.637 42.059 0.047 0.000 0.904 12 L HN 0.563 nan 8.230 nan 0.000 0.435 13 E N 0.602 120.805 120.200 0.006 0.000 2.077 13 E HA -0.242 4.109 4.350 0.002 0.000 0.193 13 E C 2.133 178.719 176.600 -0.024 0.000 0.989 13 E CA 1.207 57.606 56.400 -0.001 0.000 0.800 13 E CB 0.150 29.852 29.700 0.003 0.000 0.746 13 E HN 0.379 nan 8.360 nan 0.000 0.452 14 K N -0.054 120.327 120.400 -0.032 0.000 2.147 14 K HA -0.089 4.232 4.320 0.002 0.000 0.205 14 K C 1.808 178.359 176.600 -0.083 0.000 1.049 14 K CA 0.906 57.163 56.287 -0.051 0.000 0.936 14 K CB 0.037 32.506 32.500 -0.050 0.000 0.722 14 K HN 0.238 nan 8.250 nan 0.000 0.446 15 L N 1.321 122.493 121.223 -0.084 0.000 2.628 15 L HA 0.078 4.419 4.340 0.002 0.000 0.229 15 L C 0.642 177.378 176.870 -0.222 0.000 1.137 15 L CA -0.503 54.267 54.840 -0.117 0.000 0.909 15 L CB 0.060 42.065 42.059 -0.091 0.000 1.137 15 L HN 0.059 nan 8.230 nan 0.000 0.470 16 S N -0.141 115.454 115.700 -0.174 0.000 2.589 16 S HA 0.325 4.796 4.470 0.002 0.000 0.265 16 S C -0.441 173.942 174.600 -0.362 0.000 1.342 16 S CA -0.278 57.816 58.200 -0.177 0.000 1.005 16 S CB 0.476 63.662 63.200 -0.023 0.000 0.909 16 S HN 0.037 nan 8.310 nan 0.000 0.555 17 F N 0.408 120.405 119.950 0.079 0.000 2.469 17 F HA 0.465 4.993 4.527 0.002 0.000 0.332 17 F C 0.804 176.639 175.800 0.058 0.000 1.103 17 F CA -1.018 57.023 58.000 0.069 0.000 0.979 17 F CB 1.599 40.614 39.000 0.025 0.000 1.137 17 F HN 0.450 nan 8.300 nan 0.000 0.463 18 K N 3.517 124.061 120.400 0.241 0.000 2.295 18 K HA 0.145 4.467 4.320 0.002 0.000 0.270 18 K C -1.849 174.862 176.600 0.185 0.000 1.011 18 K CA -1.311 55.089 56.287 0.187 0.000 0.953 18 K CB 0.644 33.252 32.500 0.181 0.000 0.956 18 K HN 0.248 nan 8.250 nan 0.000 0.477 19 P HA -0.257 nan 4.420 nan 0.000 0.216 19 P C 1.312 178.684 177.300 0.120 0.000 1.150 19 P CA 1.533 64.698 63.100 0.108 0.000 0.843 19 P CB 0.139 31.890 31.700 0.085 0.000 0.787 20 S N -1.233 114.571 115.700 0.173 0.000 2.399 20 S HA -0.181 4.290 4.470 0.002 0.000 0.231 20 S C 1.660 176.351 174.600 0.151 0.000 1.022 20 S CA 1.415 59.739 58.200 0.206 0.000 0.983 20 S CB -1.280 62.168 63.200 0.413 0.000 0.803 20 S HN 0.084 nan 8.310 nan 0.000 0.480 21 D N 1.788 122.276 120.400 0.147 0.000 2.117 21 D HA -0.050 4.591 4.640 0.002 0.000 0.197 21 D C 2.158 178.531 176.300 0.123 0.000 0.987 21 D CA 1.164 55.254 54.000 0.150 0.000 0.829 21 D CB -0.617 40.331 40.800 0.245 0.000 0.961 21 D HN 0.372 nan 8.370 nan 0.000 0.460 22 V N 1.149 121.103 119.914 0.066 0.000 2.343 22 V HA -0.234 3.888 4.120 0.002 0.000 0.247 22 V C 2.467 178.600 176.094 0.066 0.000 1.051 22 V CA 1.591 63.892 62.300 0.003 0.000 1.036 22 V CB -0.427 31.363 31.823 -0.054 0.000 0.654 22 V HN 0.125 nan 8.190 nan 0.000 0.451 23 R N -0.295 120.247 120.500 0.069 0.000 2.081 23 R HA -0.075 4.266 4.340 0.002 0.000 0.235 23 R C 2.270 178.608 176.300 0.063 0.000 1.131 23 R CA 1.665 57.801 56.100 0.060 0.000 0.960 23 R CB -0.435 29.905 30.300 0.067 0.000 0.856 23 R HN 0.433 nan 8.270 nan 0.000 0.436 24 I N -0.437 120.183 120.570 0.085 0.000 2.142 24 I HA -0.320 3.851 4.170 0.002 0.000 0.240 24 I C 2.330 178.489 176.117 0.070 0.000 1.078 24 I CA 1.367 62.711 61.300 0.072 0.000 1.343 24 I CB -0.391 37.651 38.000 0.070 0.000 1.046 24 I HN 0.128 nan 8.210 nan 0.000 0.405 25 Y N 1.036 121.342 120.300 0.011 0.000 2.114 25 Y HA -0.361 4.190 4.550 0.001 0.000 0.282 25 Y C 2.935 178.823 175.900 -0.020 0.000 1.165 25 Y CA 2.098 60.198 58.100 -0.001 0.000 1.148 25 Y CB -0.397 38.036 38.460 -0.044 0.000 0.972 25 Y HN 0.128 nan 8.280 nan 0.000 0.504 26 S N -0.356 115.348 115.700 0.008 0.000 2.383 26 S HA -0.176 4.295 4.470 0.002 0.000 0.227 26 S C 2.045 176.577 174.600 -0.113 0.000 1.026 26 S CA 1.244 59.408 58.200 -0.060 0.000 0.981 26 S CB -0.797 62.417 63.200 0.023 0.000 0.818 26 S HN 0.498 nan 8.310 nan 0.000 0.472 27 L N 1.687 122.870 121.223 -0.067 0.000 2.012 27 L HA 0.023 4.364 4.340 0.002 0.000 0.210 27 L C 2.155 178.973 176.870 -0.088 0.000 1.073 27 L CA 1.829 56.636 54.840 -0.055 0.000 0.748 27 L CB -0.695 41.353 42.059 -0.019 0.000 0.891 27 L HN 0.405 nan 8.230 nan 0.000 0.431 28 L N -1.367 119.782 121.223 -0.122 0.000 2.056 28 L HA -0.195 4.146 4.340 0.002 0.000 0.207 28 L C 2.518 179.276 176.870 -0.187 0.000 1.078 28 L CA 0.955 55.721 54.840 -0.124 0.000 0.749 28 L CB -0.750 41.248 42.059 -0.102 0.000 0.901 28 L HN 0.342 nan 8.230 nan 0.000 0.433 29 L N 0.163 121.183 121.223 -0.339 0.000 2.079 29 L HA -0.232 4.109 4.340 0.002 0.000 0.210 29 L C 2.459 179.240 176.870 -0.148 0.000 1.081 29 L CA 1.809 56.471 54.840 -0.296 0.000 0.752 29 L CB -0.485 41.324 42.059 -0.417 0.000 0.896 29 L HN 0.262 nan 8.230 nan 0.000 0.433 30 E N -1.287 118.840 120.200 -0.122 0.000 2.046 30 E HA -0.150 4.201 4.350 0.002 0.000 0.190 30 E C 1.989 178.557 176.600 -0.053 0.000 0.982 30 E CA 0.674 57.032 56.400 -0.071 0.000 0.800 30 E CB 0.108 29.775 29.700 -0.056 0.000 0.756 30 E HN 0.355 nan 8.360 nan 0.000 0.449 31 R N -0.483 119.985 120.500 -0.053 0.000 2.237 31 R HA 0.190 4.531 4.340 0.002 0.000 0.195 31 R C 0.777 177.059 176.300 -0.029 0.000 0.956 31 R CA 0.740 56.819 56.100 -0.035 0.000 1.029 31 R CB 1.085 31.368 30.300 -0.029 0.000 0.972 31 R HN 0.259 nan 8.270 nan 0.000 0.493 32 G N -0.301 108.478 108.800 -0.036 0.000 2.631 32 G HA2 -0.168 3.793 3.960 0.002 0.000 0.504 32 G HA3 -0.168 3.793 3.960 0.002 0.000 0.504 32 G C 0.090 174.987 174.900 -0.005 0.000 1.306 32 G CA -0.727 44.361 45.100 -0.021 0.000 0.897 32 G HN 0.385 nan 8.290 nan 0.000 0.520 36 V N 0.932 120.983 119.914 0.229 0.000 2.278 36 V HA -0.317 3.804 4.120 0.002 0.000 0.251 36 V C 2.316 178.440 176.094 0.049 0.000 1.062 36 V CA 2.789 65.146 62.300 0.096 0.000 1.038 36 V CB -0.626 31.252 31.823 0.091 0.000 0.646 36 V HN 0.973 nan 8.190 nan 0.000 0.447 37 S N -0.290 115.428 115.700 0.031 0.000 2.382 37 S HA -0.239 4.232 4.470 0.002 0.000 0.228 37 S C 1.783 176.371 174.600 -0.019 0.000 1.027 37 S CA 1.651 59.849 58.200 -0.004 0.000 0.991 37 S CB -0.457 62.717 63.200 -0.043 0.000 0.823 37 S HN 0.738 nan 8.310 nan 0.000 0.469 38 E N 1.219 121.400 120.200 -0.032 0.000 2.072 38 E HA 0.024 4.375 4.350 0.002 0.000 0.190 38 E C 2.060 178.658 176.600 -0.003 0.000 0.982 38 E CA 1.284 57.665 56.400 -0.031 0.000 0.803 38 E CB -0.374 29.299 29.700 -0.045 0.000 0.755 38 E HN 0.562 nan 8.360 nan 0.000 0.453 39 I N 1.353 121.933 120.570 0.016 0.000 2.179 39 I HA -0.292 3.880 4.170 0.002 0.000 0.242 39 I C 2.579 178.714 176.117 0.028 0.000 1.088 39 I CA 1.041 62.355 61.300 0.024 0.000 1.357 39 I CB -0.368 37.649 38.000 0.029 0.000 1.051 39 I HN 0.089 nan 8.210 nan 0.000 0.409 40 A N 0.888 123.726 122.820 0.030 0.000 1.883 40 A HA -0.216 4.105 4.320 0.002 0.000 0.217 40 A C 2.434 180.034 177.584 0.027 0.000 1.186 40 A CA 1.627 53.688 52.037 0.040 0.000 0.624 40 A CB -0.589 18.435 19.000 0.039 0.000 0.822 40 A HN 0.318 nan 8.150 nan 0.000 0.444 41 R N -1.065 119.442 120.500 0.012 0.000 2.075 41 R HA -0.127 4.214 4.340 0.002 0.000 0.232 41 R C 2.279 178.581 176.300 0.005 0.000 1.126 41 R CA 1.464 57.566 56.100 0.004 0.000 0.963 41 R CB -0.263 30.031 30.300 -0.008 0.000 0.858 41 R HN 0.607 nan 8.270 nan 0.000 0.435 42 E N 1.029 121.232 120.200 0.005 0.000 2.077 42 E HA -0.117 4.234 4.350 0.002 0.000 0.193 42 E C 1.512 178.118 176.600 0.011 0.000 0.989 42 E CA 1.231 57.634 56.400 0.004 0.000 0.800 42 E CB 0.013 29.715 29.700 0.003 0.000 0.746 42 E HN 0.260 nan 8.360 nan 0.000 0.452 43 L N -0.184 121.053 121.223 0.023 0.000 2.607 43 L HA 0.150 4.491 4.340 0.002 0.000 0.228 43 L C 0.225 177.113 176.870 0.028 0.000 1.123 43 L CA 0.226 55.086 54.840 0.032 0.000 0.890 43 L CB 0.045 42.136 42.059 0.054 0.000 1.103 43 L HN 0.100 nan 8.230 nan 0.000 0.468 44 D N 1.407 121.820 120.400 0.021 0.000 2.705 44 D HA -0.196 4.445 4.640 0.002 0.000 0.240 44 D C -0.683 175.626 176.300 0.014 0.000 1.137 44 D CA 0.754 54.762 54.000 0.012 0.000 0.677 44 D CB -0.966 39.835 40.800 0.001 0.000 1.049 44 D HN 0.167 nan 8.370 nan 0.000 0.427 45 L N -0.012 121.237 121.223 0.043 0.000 2.323 45 L HA 0.537 4.878 4.340 0.002 0.000 0.265 45 L C 0.915 177.833 176.870 0.080 0.000 1.012 45 L CA -0.934 53.947 54.840 0.068 0.000 0.820 45 L CB 1.848 44.020 42.059 0.189 0.000 1.334 45 L HN 0.180 nan 8.230 nan 0.000 0.427 46 S N 0.291 116.045 115.700 0.090 0.000 2.576 46 S HA 0.306 4.777 4.470 0.002 0.000 0.276 46 S C 1.010 175.683 174.600 0.122 0.000 1.339 46 S CA -0.057 58.197 58.200 0.090 0.000 1.039 46 S CB 1.585 64.832 63.200 0.079 0.000 0.902 46 S HN 0.732 nan 8.310 nan 0.000 0.516 47 A N 2.523 125.391 122.820 0.080 0.000 1.940 47 A HA -0.123 4.198 4.320 0.002 0.000 0.219 47 A C 2.299 179.923 177.584 0.066 0.000 1.176 47 A CA 1.610 53.686 52.037 0.065 0.000 0.631 47 A CB -0.811 18.221 19.000 0.054 0.000 0.814 47 A HN 0.957 nan 8.150 nan 0.000 0.446 48 R N -1.800 118.749 120.500 0.083 0.000 2.081 48 R HA -0.162 4.179 4.340 0.002 0.000 0.235 48 R C 1.976 178.334 176.300 0.097 0.000 1.131 48 R CA 1.873 58.020 56.100 0.077 0.000 0.960 48 R CB -0.439 29.910 30.300 0.083 0.000 0.856 48 R HN 0.509 nan 8.270 nan 0.000 0.436 49 F N 0.745 120.694 119.950 -0.001 0.000 2.134 49 F HA -0.162 4.366 4.527 0.002 0.000 0.299 49 F C 1.942 177.736 175.800 -0.009 0.000 1.097 49 F CA 1.272 59.271 58.000 -0.001 0.000 1.264 49 F CB -0.313 38.689 39.000 0.004 0.000 1.001 49 F HN -0.198 nan 8.300 nan 0.000 0.479 50 V N 0.997 120.916 119.914 0.008 0.000 2.295 50 V HA -0.312 3.809 4.120 0.002 0.000 0.246 50 V C 2.556 178.538 176.094 -0.188 0.000 1.049 50 V CA 2.251 64.487 62.300 -0.105 0.000 1.024 50 V CB -0.687 31.127 31.823 -0.014 0.000 0.648 50 V HN 0.273 nan 8.190 nan 0.000 0.447 51 R N -0.174 120.247 120.500 -0.132 0.000 2.091 51 R HA -0.184 4.157 4.340 0.002 0.000 0.238 51 R C 2.104 178.306 176.300 -0.164 0.000 1.136 51 R CA 1.859 57.871 56.100 -0.148 0.000 0.959 51 R CB -0.516 29.745 30.300 -0.065 0.000 0.856 51 R HN 0.535 nan 8.270 nan 0.000 0.437 52 D N -0.047 120.251 120.400 -0.170 0.000 2.097 52 D HA -0.130 4.511 4.640 0.002 0.000 0.195 52 D C 2.035 178.195 176.300 -0.234 0.000 0.989 52 D CA 1.084 54.977 54.000 -0.179 0.000 0.827 52 D CB -0.060 40.640 40.800 -0.166 0.000 0.966 52 D HN 0.032 nan 8.370 nan 0.000 0.456 53 R N 0.324 120.606 120.500 -0.363 0.000 2.090 53 R HA 0.057 4.399 4.340 0.002 0.000 0.228 53 R C 2.579 178.782 176.300 -0.160 0.000 1.110 53 R CA 0.172 56.098 56.100 -0.289 0.000 0.973 53 R CB -1.081 28.988 30.300 -0.385 0.000 0.869 53 R HN 0.304 nan 8.270 nan 0.000 0.440 54 L N 0.839 121.948 121.223 -0.191 0.000 2.079 54 L HA -0.192 4.149 4.340 0.002 0.000 0.210 54 L C 2.313 179.117 176.870 -0.110 0.000 1.081 54 L CA 1.518 56.253 54.840 -0.176 0.000 0.752 54 L CB -0.368 41.459 42.059 -0.387 0.000 0.896 54 L HN 0.161 nan 8.230 nan 0.000 0.433 55 K N -0.494 119.839 120.400 -0.112 0.000 2.032 55 K HA -0.167 4.154 4.320 0.002 0.000 0.209 55 K C 2.015 178.580 176.600 -0.058 0.000 1.048 55 K CA 1.412 57.657 56.287 -0.070 0.000 0.927 55 K CB -0.313 32.146 32.500 -0.067 0.000 0.712 55 K HN 0.102 nan 8.250 nan 0.000 0.441 56 V N 1.787 121.662 119.914 -0.064 0.000 2.295 56 V HA -0.232 3.890 4.120 0.002 0.000 0.246 56 V C 2.200 178.268 176.094 -0.043 0.000 1.049 56 V CA 1.627 63.894 62.300 -0.054 0.000 1.024 56 V CB -0.415 31.383 31.823 -0.042 0.000 0.648 56 V HN 0.274 nan 8.190 nan 0.000 0.447 57 L N -0.935 120.294 121.223 0.010 0.000 2.141 57 L HA -0.142 4.199 4.340 0.002 0.000 0.209 57 L C 2.352 179.238 176.870 0.026 0.000 1.094 57 L CA 1.174 56.062 54.840 0.080 0.000 0.763 57 L CB -0.467 41.701 42.059 0.183 0.000 0.908 57 L HN 0.301 nan 8.230 nan 0.000 0.437 58 L N -0.383 120.851 121.223 0.017 0.000 2.027 58 L HA -0.212 4.129 4.340 0.002 0.000 0.206 58 L C 2.630 179.472 176.870 -0.046 0.000 1.074 58 L CA 1.456 56.307 54.840 0.019 0.000 0.745 58 L CB -0.426 41.654 42.059 0.036 0.000 0.898 58 L HN 0.157 nan 8.230 nan 0.000 0.433 59 K N -0.211 120.144 120.400 -0.074 0.000 2.148 59 K HA -0.119 4.202 4.320 0.002 0.000 0.204 59 K C 2.115 178.613 176.600 -0.170 0.000 1.050 59 K CA 1.042 57.270 56.287 -0.099 0.000 0.942 59 K CB -0.062 32.385 32.500 -0.087 0.000 0.724 59 K HN 0.270 nan 8.250 nan 0.000 0.446 60 R N -0.429 119.904 120.500 -0.279 0.000 2.276 60 R HA -0.010 4.331 4.340 0.002 0.000 0.203 60 R C 0.950 176.854 176.300 -0.660 0.000 1.017 60 R CA 0.654 56.425 56.100 -0.549 0.000 1.010 60 R CB 0.238 30.018 30.300 -0.866 0.000 0.900 60 R HN 0.378 nan 8.270 nan 0.000 0.469 61 G N 0.235 108.838 108.800 -0.329 0.000 2.137 61 G HA2 -0.234 3.727 3.960 0.002 0.000 0.237 61 G HA3 -0.234 3.727 3.960 0.002 0.000 0.237 61 G C 0.320 175.293 174.900 0.122 0.000 1.002 61 G CA -0.133 44.908 45.100 -0.099 0.000 0.702 61 G HN 0.271 nan 8.290 nan 0.000 0.515 62 F N -0.481 119.540 119.950 0.118 0.000 2.656 62 F HA 0.478 5.006 4.527 0.003 0.000 0.291 62 F C 1.257 177.201 175.800 0.240 0.000 1.122 62 F CA -0.748 57.338 58.000 0.145 0.000 1.427 62 F CB 0.408 39.464 39.000 0.093 0.000 1.125 62 F HN 0.111 nan 8.300 nan 0.000 0.583 63 V N 1.124 121.244 119.914 0.344 0.000 2.876 63 V HA 0.503 4.624 4.120 0.002 0.000 0.312 63 V C -0.314 175.899 176.094 0.198 0.000 1.085 63 V CA -1.106 61.361 62.300 0.278 0.000 0.945 63 V CB 3.029 35.013 31.823 0.267 0.000 1.017 63 V HN 0.133 nan 8.190 nan 0.000 0.428 64 R N 2.965 123.571 120.500 0.176 0.000 2.892 64 R HA 0.860 5.202 4.340 0.002 0.000 0.265 64 R C -0.721 175.643 176.300 0.107 0.000 1.025 64 R CA -1.040 55.132 56.100 0.120 0.000 0.982 64 R CB 2.198 32.549 30.300 0.085 0.000 1.185 64 R HN 0.779 nan 8.270 nan 0.000 0.484 65 R N 0.166 120.678 120.500 0.019 0.000 2.787 65 R HA 0.475 4.816 4.340 0.002 0.000 0.271 65 R C -1.224 175.054 176.300 -0.037 0.000 0.993 65 R CA -0.865 55.153 56.100 -0.136 0.000 0.993 65 R CB 1.778 31.896 30.300 -0.304 0.000 1.155 65 R HN 0.927 nan 8.270 nan 0.000 0.486 66 E N 2.023 122.234 120.200 0.018 0.000 2.366 66 E HA 0.284 4.635 4.350 0.002 0.000 0.278 66 E C -1.301 175.392 176.600 0.156 0.000 0.923 66 E CA -1.094 55.383 56.400 0.127 0.000 0.761 66 E CB 1.467 31.196 29.700 0.048 0.000 1.231 66 E HN 0.495 nan 8.360 nan 0.000 0.443 67 I N 2.238 122.848 120.570 0.067 0.000 2.692 67 I HA 0.133 4.304 4.170 0.002 0.000 0.284 67 I C -1.000 175.023 176.117 -0.157 0.000 1.159 67 I CA -0.001 61.131 61.300 -0.281 0.000 1.423 67 I CB 1.092 38.923 38.000 -0.281 0.000 1.380 67 I HN 0.474 nan 8.210 nan 0.000 0.580 68 V N 7.545 127.337 119.914 -0.204 0.000 2.487 68 V HA 0.411 4.532 4.120 0.002 0.000 0.298 68 V C -0.317 175.691 176.094 -0.144 0.000 1.028 68 V CA -0.683 61.579 62.300 -0.063 0.000 0.860 68 V CB 1.496 33.415 31.823 0.161 0.000 0.991 68 V HN 0.749 nan 8.190 nan 0.000 0.427 69 E N 4.406 124.558 120.200 -0.080 0.000 2.593 69 E HA 0.407 4.759 4.350 0.002 0.000 0.232 69 E C -0.837 175.755 176.600 -0.014 0.000 1.026 69 E CA -0.504 55.844 56.400 -0.086 0.000 0.772 69 E CB 0.481 30.123 29.700 -0.097 0.000 1.310 69 E HN 0.468 nan 8.360 nan 0.000 0.413 70 K N 2.588 123.010 120.400 0.037 0.000 3.301 70 K HA 0.238 4.559 4.320 0.002 0.000 0.170 70 K C 0.390 177.048 176.600 0.097 0.000 1.061 70 K CA 0.187 56.515 56.287 0.068 0.000 0.807 70 K CB 1.047 33.603 32.500 0.092 0.000 0.889 70 K HN 0.712 nan 8.250 nan 0.000 0.564 71 G N 1.397 110.233 108.800 0.060 0.000 5.155 71 G HA2 -0.329 3.632 3.960 0.002 0.000 0.239 71 G HA3 -0.329 3.632 3.960 0.002 0.000 0.239 71 G C 0.022 174.984 174.900 0.103 0.000 1.409 71 G CA 0.186 45.329 45.100 0.072 0.000 0.927 71 G HN 0.438 nan 8.290 nan 0.000 0.710 72 W N 2.606 123.891 121.300 -0.025 0.000 2.181 72 W HA 0.498 5.159 4.660 0.002 0.000 0.335 72 W C 0.036 176.526 176.519 -0.049 0.000 1.310 72 W CA 0.363 57.691 57.345 -0.028 0.000 1.226 72 W CB 0.691 30.139 29.460 -0.020 0.000 1.155 72 W HN 0.446 nan 8.180 nan 0.000 0.565 73 V N 6.787 126.192 119.914 -0.849 0.000 2.588 73 V HA 0.953 5.074 4.120 0.002 0.000 0.304 73 V C 0.412 175.618 176.094 -1.480 0.000 1.042 73 V CA -0.153 61.616 62.300 -0.884 0.000 0.877 73 V CB 0.848 32.374 31.823 -0.495 0.000 0.996 73 V HN 0.939 nan 8.190 nan 0.000 0.425 74 G N 2.792 110.793 108.800 -1.330 0.000 2.321 74 G HA2 0.428 4.389 3.960 0.002 0.000 0.296 74 G HA3 0.428 4.389 3.960 0.002 0.000 0.296 74 G C -2.332 172.154 174.900 -0.690 0.000 1.287 74 G CA -0.634 43.793 45.100 -1.121 0.000 0.846 74 G HN 0.329 nan 8.290 nan 0.000 0.508 75 Y N 0.117 120.375 120.300 -0.069 0.000 2.361 75 Y HA 0.687 5.238 4.550 0.002 0.000 0.332 75 Y C 1.121 176.983 175.900 -0.064 0.000 1.101 75 Y CA -0.543 57.493 58.100 -0.107 0.000 1.137 75 Y CB 1.627 39.955 38.460 -0.219 0.000 1.207 75 Y HN 0.659 nan 8.280 nan 0.000 0.463 76 I N -0.787 119.743 120.570 -0.066 0.000 3.023 76 I HA 0.674 4.845 4.170 0.002 0.000 0.312 76 I C -1.741 174.059 176.117 -0.527 0.000 1.056 76 I CA -1.296 59.924 61.300 -0.133 0.000 1.033 76 I CB 2.327 40.364 38.000 0.061 0.000 1.233 76 I HN 0.371 nan 8.210 nan 0.000 0.462 77 Y N 1.022 121.394 120.300 0.120 0.000 2.376 77 Y HA 0.610 5.161 4.550 0.002 0.000 0.340 77 Y C -0.209 175.726 175.900 0.058 0.000 0.965 77 Y CA -0.623 57.530 58.100 0.088 0.000 1.078 77 Y CB 2.284 40.791 38.460 0.077 0.000 1.193 77 Y HN 0.521 nan 8.280 nan 0.000 0.452 78 S N 1.445 117.237 115.700 0.153 0.000 2.526 78 S HA 0.762 5.233 4.470 0.002 0.000 0.293 78 S C -0.608 174.043 174.600 0.086 0.000 1.092 78 S CA -0.978 57.271 58.200 0.082 0.000 0.980 78 S CB 1.645 64.875 63.200 0.051 0.000 1.048 78 S HN 0.790 nan 8.310 nan 0.000 0.483 79 A N 2.646 125.463 122.820 -0.004 0.000 2.492 79 A HA 0.350 4.672 4.320 0.002 0.000 0.254 79 A C 0.488 178.132 177.584 0.100 0.000 1.091 79 A CA -0.218 51.801 52.037 -0.031 0.000 0.768 79 A CB -0.001 18.720 19.000 -0.466 0.000 1.028 79 A HN 0.707 nan 8.150 nan 0.000 0.498 80 E N 1.914 122.264 120.200 0.250 0.000 2.418 80 E HA 0.074 4.425 4.350 0.002 0.000 0.261 80 E C 0.029 176.772 176.600 0.239 0.000 1.070 80 E CA -0.055 56.482 56.400 0.228 0.000 0.931 80 E CB 0.475 30.333 29.700 0.264 0.000 0.954 80 E HN 0.444 nan 8.360 nan 0.000 0.439 81 K N 2.286 122.779 120.400 0.155 0.000 2.219 81 K HA 0.099 4.421 4.320 0.002 0.000 0.258 81 K C -1.625 175.060 176.600 0.141 0.000 1.008 81 K CA -1.895 54.468 56.287 0.127 0.000 0.928 81 K CB -0.347 32.199 32.500 0.077 0.000 0.983 81 K HN 0.147 nan 8.250 nan 0.000 0.484 82 P HA -0.226 nan 4.420 nan 0.000 0.216 82 P C 1.117 178.434 177.300 0.028 0.000 1.153 82 P CA 1.456 64.591 63.100 0.058 0.000 0.858 82 P CB 0.211 31.932 31.700 0.036 0.000 0.789 83 E N 0.720 120.946 120.200 0.043 0.000 2.118 83 E HA -0.251 4.101 4.350 0.002 0.000 0.195 83 E C 1.875 178.515 176.600 0.066 0.000 0.992 83 E CA 1.574 58.001 56.400 0.044 0.000 0.804 83 E CB -0.765 28.960 29.700 0.042 0.000 0.741 83 E HN 0.163 nan 8.360 nan 0.000 0.458 84 K N 1.543 121.995 120.400 0.087 0.000 2.031 84 K HA -0.036 4.285 4.320 0.002 0.000 0.205 84 K C 2.248 178.945 176.600 0.163 0.000 1.049 84 K CA 1.354 57.713 56.287 0.120 0.000 0.939 84 K CB -0.518 32.061 32.500 0.131 0.000 0.717 84 K HN 0.044 nan 8.250 nan 0.000 0.438 85 V N 1.293 121.285 119.914 0.130 0.000 2.287 85 V HA -0.251 3.870 4.120 0.002 0.000 0.248 85 V C 2.329 178.479 176.094 0.093 0.000 1.053 85 V CA 1.980 64.322 62.300 0.069 0.000 1.027 85 V CB -0.436 31.189 31.823 -0.330 0.000 0.646 85 V HN 0.288 nan 8.190 nan 0.000 0.447 86 L N -0.448 120.799 121.223 0.041 0.000 2.109 86 L HA -0.145 4.196 4.340 0.002 0.000 0.207 86 L C 2.547 179.519 176.870 0.168 0.000 1.086 86 L CA 1.586 56.476 54.840 0.083 0.000 0.760 86 L CB -0.580 41.492 42.059 0.021 0.000 0.910 86 L HN 0.298 nan 8.230 nan 0.000 0.437 87 K N 0.155 120.639 120.400 0.139 0.000 2.026 87 K HA -0.193 4.128 4.320 0.002 0.000 0.208 87 K C 2.005 178.699 176.600 0.157 0.000 1.048 87 K CA 1.372 57.735 56.287 0.127 0.000 0.929 87 K CB 0.114 32.673 32.500 0.098 0.000 0.713 87 K HN 0.230 nan 8.250 nan 0.000 0.439 88 E N 0.127 120.459 120.200 0.221 0.000 2.072 88 E HA -0.190 4.161 4.350 0.002 0.000 0.191 88 E C 1.898 178.658 176.600 0.266 0.000 0.985 88 E CA 0.940 57.477 56.400 0.227 0.000 0.801 88 E CB -0.409 29.461 29.700 0.283 0.000 0.750 88 E HN 0.335 nan 8.360 nan 0.000 0.452 89 F N 2.399 122.520 119.950 0.286 0.000 2.102 89 F HA -0.188 4.340 4.527 0.001 0.000 0.298 89 F C 2.457 178.334 175.800 0.127 0.000 1.105 89 F CA 1.730 59.881 58.000 0.251 0.000 1.239 89 F CB -0.012 39.127 39.000 0.232 0.000 0.991 89 F HN -0.118 nan 8.300 nan 0.000 0.474 90 K N -0.409 120.114 120.400 0.205 0.000 2.032 90 K HA -0.227 4.094 4.320 0.002 0.000 0.209 90 K C 2.506 179.089 176.600 -0.027 0.000 1.048 90 K CA 1.644 57.980 56.287 0.082 0.000 0.927 90 K CB -0.589 31.982 32.500 0.119 0.000 0.712 90 K HN 0.312 nan 8.250 nan 0.000 0.441 91 S N 0.238 115.937 115.700 -0.002 0.000 2.368 91 S HA -0.154 4.317 4.470 0.002 0.000 0.225 91 S C 2.028 176.578 174.600 -0.084 0.000 1.030 91 S CA 1.993 60.177 58.200 -0.027 0.000 0.999 91 S CB -0.416 62.784 63.200 -0.001 0.000 0.844 91 S HN 0.588 nan 8.310 nan 0.000 0.459 92 S N 0.881 116.498 115.700 -0.138 0.000 2.368 92 S HA -0.086 4.385 4.470 0.002 0.000 0.224 92 S C 1.869 176.319 174.600 -0.251 0.000 1.029 92 S CA 1.200 59.282 58.200 -0.196 0.000 0.988 92 S CB -0.742 62.317 63.200 -0.235 0.000 0.838 92 S HN 0.496 nan 8.310 nan 0.000 0.462 93 I N 1.700 122.046 120.570 -0.375 0.000 2.353 93 I HA 0.100 4.271 4.170 0.002 0.000 0.248 93 I C 2.156 178.187 176.117 -0.144 0.000 1.119 93 I CA 0.867 61.985 61.300 -0.303 0.000 1.417 93 I CB -0.458 37.312 38.000 -0.384 0.000 1.078 93 I HN 0.325 nan 8.210 nan 0.000 0.421 94 L N 0.087 121.246 121.223 -0.108 0.000 2.083 94 L HA -0.120 4.221 4.340 0.002 0.000 0.209 94 L C 2.531 179.371 176.870 -0.050 0.000 1.083 94 L CA 1.398 56.205 54.840 -0.055 0.000 0.752 94 L CB -1.442 40.597 42.059 -0.033 0.000 0.899 94 L HN 0.405 nan 8.230 nan 0.000 0.433 95 G N -0.682 108.080 108.800 -0.064 0.000 2.418 95 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 95 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 95 G C 1.489 176.360 174.900 -0.048 0.000 1.158 95 G CA 0.330 45.399 45.100 -0.052 0.000 0.771 95 G HN 0.250 nan 8.290 nan 0.000 0.545 96 E N 0.410 120.571 120.200 -0.065 0.000 2.072 96 E HA -0.052 4.299 4.350 0.002 0.000 0.191 96 E C 2.637 179.224 176.600 -0.022 0.000 0.985 96 E CA 0.523 56.894 56.400 -0.050 0.000 0.801 96 E CB -0.194 29.465 29.700 -0.070 0.000 0.750 96 E HN 0.522 nan 8.360 nan 0.000 0.452 97 I N 1.008 121.564 120.570 -0.023 0.000 2.226 97 I HA -0.239 3.932 4.170 0.002 0.000 0.245 97 I C 2.614 178.740 176.117 0.014 0.000 1.100 97 I CA 1.061 62.361 61.300 0.000 0.000 1.374 97 I CB -0.227 37.769 38.000 -0.007 0.000 1.057 97 I HN 0.118 nan 8.210 nan 0.000 0.413 98 E N 1.305 121.506 120.200 0.001 0.000 2.110 98 E HA -0.238 4.113 4.350 0.002 0.000 0.193 98 E C 2.357 178.963 176.600 0.011 0.000 0.988 98 E CA 1.154 57.557 56.400 0.007 0.000 0.804 98 E CB 0.105 29.802 29.700 -0.005 0.000 0.745 98 E HN 0.406 nan 8.360 nan 0.000 0.458 99 R N 0.035 120.537 120.500 0.004 0.000 2.075 99 R HA -0.066 4.275 4.340 0.002 0.000 0.232 99 R C 2.512 178.825 176.300 0.022 0.000 1.126 99 R CA 1.406 57.507 56.100 0.003 0.000 0.963 99 R CB -0.265 30.030 30.300 -0.009 0.000 0.858 99 R HN 0.274 nan 8.270 nan 0.000 0.435 100 I N 1.033 121.634 120.570 0.051 0.000 2.286 100 I HA -0.239 3.932 4.170 0.002 0.000 0.248 100 I C 1.932 178.164 176.117 0.192 0.000 1.115 100 I CA 1.336 62.708 61.300 0.120 0.000 1.392 100 I CB -0.273 37.812 38.000 0.142 0.000 1.065 100 I HN 0.214 nan 8.210 nan 0.000 0.418 101 E N 0.919 121.203 120.200 0.140 0.000 2.171 101 E HA -0.181 4.170 4.350 0.002 0.000 0.197 101 E C 0.932 177.595 176.600 0.106 0.000 0.997 101 E CA 0.928 57.418 56.400 0.151 0.000 0.810 101 E CB 0.004 29.751 29.700 0.079 0.000 0.738 101 E HN 0.476 nan 8.360 nan 0.000 0.467 105 T N -1.307 113.298 114.554 0.085 0.000 2.932 105 T HA 0.350 4.701 4.350 0.002 0.000 0.312 105 T C 0.052 174.782 174.700 0.051 0.000 1.071 105 T CA -0.188 61.948 62.100 0.060 0.000 1.128 105 T CB 1.468 70.350 68.868 0.023 0.000 0.984 105 T HN -0.070 nan 8.240 nan 0.000 0.549 106 D N 0.237 120.664 120.400 0.045 0.000 2.440 106 D HA 0.641 5.282 4.640 0.002 0.000 0.258 106 D C 1.285 177.597 176.300 0.020 0.000 1.092 106 D CA 0.575 54.596 54.000 0.034 0.000 1.016 106 D CB 0.698 41.518 40.800 0.034 0.000 1.141 106 D HN 0.972 nan 8.370 nan 0.000 0.552 107 G N 0.238 109.047 108.800 0.015 0.000 2.614 107 G HA2 -0.196 3.765 3.960 0.002 0.000 0.303 107 G HA3 -0.196 3.765 3.960 0.002 0.000 0.303 107 G C 0.250 175.153 174.900 0.005 0.000 1.270 107 G CA 0.612 45.718 45.100 0.009 0.000 0.988 107 G HN 0.740 nan 8.290 nan 0.000 0.551 108 S N 0.000 115.702 115.700 0.004 0.000 2.498 108 S HA 0.000 4.471 4.470 0.002 0.000 0.327 108 S CA 0.000 58.200 58.200 0.000 0.000 1.107 108 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517