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 2op5_1_E DATA FIRST_RESID 5 DATA SEQUENCE DETAFLNSLF XDFTSENELE LFLKSLDEVW SEDLYSRLSA AGLIRHVISK DATA SEQUENCE VWNKEQHRIS XVFEYDSKEG YQKCQEIIDK EFGITLKEKL KKFVFKIHNN DATA SEQUENCE RGVVVSEFIR S 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.306 176.300 0.010 0.000 2.045 5 D CA 0.000 54.009 54.000 0.014 0.000 0.868 5 D CB 0.000 40.816 40.800 0.026 0.000 0.688 6 E N 0.226 120.431 120.200 0.009 0.000 2.392 6 E HA 0.510 4.861 4.350 0.001 0.000 0.259 6 E C 0.198 176.811 176.600 0.021 0.000 1.108 6 E CA -0.371 56.029 56.400 0.001 0.000 0.916 6 E CB 0.954 30.649 29.700 -0.009 0.000 0.989 6 E HN 0.498 nan 8.360 nan 0.000 0.432 7 T N 1.196 115.757 114.554 0.012 0.000 2.780 7 T HA 0.451 4.802 4.350 0.001 0.000 0.294 7 T C 0.886 175.586 174.700 0.001 0.000 0.949 7 T CA 0.053 62.174 62.100 0.034 0.000 1.074 7 T CB 1.251 70.129 68.868 0.017 0.000 0.910 7 T HN 0.578 nan 8.240 nan 0.000 0.501 8 A N 3.183 126.022 122.820 0.033 0.000 2.035 8 A HA 0.536 4.856 4.320 0.001 0.000 0.208 8 A C 0.103 177.382 177.584 -0.509 0.000 1.206 8 A CA 0.235 52.173 52.037 -0.165 0.000 0.773 8 A CB 0.282 19.271 19.000 -0.019 0.000 0.878 8 A HN 0.657 nan 8.150 nan 0.000 0.469 9 F N -1.451 118.571 119.950 0.121 0.000 2.588 9 F HA 0.705 5.233 4.527 0.001 0.000 0.314 9 F C -0.573 175.340 175.800 0.188 0.000 1.069 9 F CA -0.933 57.138 58.000 0.120 0.000 0.931 9 F CB 2.164 41.219 39.000 0.092 0.000 1.260 9 F HN 0.031 nan 8.300 nan 0.000 0.465 10 L N 2.814 124.220 121.223 0.306 0.000 2.505 10 L HA 0.524 4.865 4.340 0.001 0.000 0.266 10 L C -1.700 175.296 176.870 0.210 0.000 0.954 10 L CA -0.520 54.461 54.840 0.235 0.000 0.852 10 L CB 1.596 43.720 42.059 0.109 0.000 1.282 10 L HN 0.642 nan 8.230 nan 0.000 0.403 11 N N 2.266 121.139 118.700 0.288 0.000 2.408 11 N HA 0.347 5.088 4.740 0.001 0.000 0.280 11 N C -1.326 174.307 175.510 0.205 0.000 1.002 11 N CA -0.068 53.119 53.050 0.229 0.000 0.907 11 N CB 1.930 40.575 38.487 0.262 0.000 1.161 11 N HN 0.469 nan 8.380 nan 0.000 0.488 12 S N 4.589 120.337 115.700 0.079 0.000 2.474 12 S HA 0.423 4.893 4.470 0.001 0.000 0.320 12 S C -0.602 173.862 174.600 -0.227 0.000 1.067 12 S CA -0.804 57.352 58.200 -0.073 0.000 1.127 12 S CB -0.466 62.713 63.200 -0.035 0.000 0.971 12 S HN 0.589 nan 8.310 nan 0.000 0.472 13 L N 5.195 126.242 121.223 -0.293 0.000 2.344 13 L HA 0.832 5.173 4.340 0.001 0.000 0.272 13 L C -1.465 174.943 176.870 -0.771 0.000 1.035 13 L CA -0.589 54.084 54.840 -0.279 0.000 0.807 13 L CB 0.984 43.095 42.059 0.087 0.000 1.237 13 L HN 0.601 nan 8.230 nan 0.000 0.442 17 F N 0.490 120.578 119.950 0.229 0.000 2.375 17 F HA 0.241 4.769 4.527 0.002 0.000 0.313 17 F C 2.423 178.407 175.800 0.308 0.000 1.176 17 F CA -0.310 57.852 58.000 0.270 0.000 1.142 17 F CB 0.753 39.884 39.000 0.219 0.000 1.275 17 F HN 0.246 nan 8.300 nan 0.000 0.544 18 T N -3.151 111.670 114.554 0.445 0.000 3.100 18 T HA 0.187 4.538 4.350 0.001 0.000 0.253 18 T C 0.189 175.059 174.700 0.284 0.000 1.118 18 T CA 0.507 62.803 62.100 0.326 0.000 1.058 18 T CB -0.490 68.499 68.868 0.203 0.000 0.953 18 T HN 0.541 nan 8.240 nan 0.000 0.515 19 S N -0.734 115.062 115.700 0.159 0.000 2.565 19 S HA 0.512 4.983 4.470 0.001 0.000 0.269 19 S C 0.205 174.508 174.600 -0.496 0.000 1.153 19 S CA -0.709 57.326 58.200 -0.274 0.000 0.835 19 S CB 1.925 65.080 63.200 -0.076 0.000 1.122 19 S HN -0.016 nan 8.310 nan 0.000 0.462 20 E N 1.373 121.167 120.200 -0.677 0.000 2.152 20 E HA -0.032 4.319 4.350 0.001 0.000 0.192 20 E C 1.217 177.715 176.600 -0.170 0.000 0.983 20 E CA 1.905 58.104 56.400 -0.335 0.000 0.818 20 E CB -0.419 29.168 29.700 -0.189 0.000 0.758 20 E HN 0.679 nan 8.360 nan 0.000 0.467 21 N N 0.647 119.269 118.700 -0.131 0.000 2.084 21 N HA -0.149 4.592 4.740 0.001 0.000 0.190 21 N C 1.522 177.012 175.510 -0.033 0.000 1.030 21 N CA 1.521 54.537 53.050 -0.057 0.000 0.849 21 N CB -0.213 38.256 38.487 -0.029 0.000 1.012 21 N HN 0.281 nan 8.380 nan 0.000 0.423 22 E N 0.523 120.710 120.200 -0.023 0.000 2.051 22 E HA -0.162 4.189 4.350 0.001 0.000 0.192 22 E C 1.989 178.413 176.600 -0.294 0.000 0.991 22 E CA 0.627 57.065 56.400 0.064 0.000 0.799 22 E CB -0.233 29.629 29.700 0.270 0.000 0.748 22 E HN 0.297 nan 8.360 nan 0.000 0.449 23 L N 1.427 122.262 121.223 -0.647 0.000 1.990 23 L HA -0.286 4.055 4.340 0.001 0.000 0.213 23 L C 2.171 178.842 176.870 -0.332 0.000 1.072 23 L CA 1.803 56.105 54.840 -0.897 0.000 0.755 23 L CB -0.144 41.669 42.059 -0.409 0.000 0.889 23 L HN 0.108 nan 8.230 nan 0.000 0.432 24 E N -0.393 119.721 120.200 -0.143 0.000 2.058 24 E HA -0.287 4.063 4.350 0.001 0.000 0.194 24 E C 2.098 178.706 176.600 0.013 0.000 0.997 24 E CA 1.481 57.858 56.400 -0.039 0.000 0.801 24 E CB -0.339 29.351 29.700 -0.017 0.000 0.746 24 E HN 0.416 nan 8.360 nan 0.000 0.450 25 L N 0.571 121.833 121.223 0.064 0.000 2.042 25 L HA -0.183 4.158 4.340 0.001 0.000 0.210 25 L C 2.055 179.059 176.870 0.223 0.000 1.076 25 L CA 1.619 56.567 54.840 0.180 0.000 0.749 25 L CB -0.594 41.635 42.059 0.284 0.000 0.893 25 L HN 0.079 nan 8.230 nan 0.000 0.432 26 F N -0.448 119.476 119.950 -0.045 0.000 2.102 26 F HA -0.205 4.323 4.527 0.002 0.000 0.298 26 F C 2.140 177.859 175.800 -0.135 0.000 1.105 26 F CA 1.810 59.615 58.000 -0.326 0.000 1.239 26 F CB -0.254 38.355 39.000 -0.652 0.000 0.991 26 F HN 0.033 nan 8.300 nan 0.000 0.474 27 L N -0.002 121.234 121.223 0.022 0.000 2.131 27 L HA -0.219 4.121 4.340 0.001 0.000 0.210 27 L C 1.914 178.757 176.870 -0.044 0.000 1.092 27 L CA 1.479 56.314 54.840 -0.008 0.000 0.759 27 L CB -0.694 41.384 42.059 0.033 0.000 0.903 27 L HN 0.087 nan 8.230 nan 0.000 0.435 28 K N -0.648 119.741 120.400 -0.019 0.000 2.505 28 K HA 0.068 4.388 4.320 0.001 0.000 0.192 28 K C 0.942 177.535 176.600 -0.011 0.000 1.025 28 K CA 0.164 56.449 56.287 -0.004 0.000 1.086 28 K CB 0.255 32.766 32.500 0.019 0.000 0.840 28 K HN 0.111 nan 8.250 nan 0.000 0.514 29 S N 0.273 115.935 115.700 -0.064 0.000 2.937 29 S HA 0.204 4.675 4.470 0.001 0.000 0.252 29 S C 1.113 175.629 174.600 -0.141 0.000 1.022 29 S CA -0.378 57.787 58.200 -0.059 0.000 1.079 29 S CB 0.256 63.471 63.200 0.024 0.000 1.035 29 S HN 0.142 nan 8.310 nan 0.000 0.594 30 L N 1.252 122.381 121.223 -0.156 0.000 2.079 30 L HA -0.159 4.181 4.340 0.001 0.000 0.210 30 L C 1.674 178.581 176.870 0.061 0.000 1.081 30 L CA 1.193 55.980 54.840 -0.089 0.000 0.752 30 L CB -0.498 41.550 42.059 -0.018 0.000 0.896 30 L HN 0.195 nan 8.230 nan 0.000 0.433 31 D N -0.053 120.380 120.400 0.055 0.000 2.264 31 D HA -0.149 4.492 4.640 0.001 0.000 0.208 31 D C 1.947 178.286 176.300 0.066 0.000 0.966 31 D CA 0.948 55.000 54.000 0.088 0.000 0.864 31 D CB 0.017 40.857 40.800 0.067 0.000 0.933 31 D HN 0.449 nan 8.370 nan 0.000 0.499 32 E N -0.504 119.717 120.200 0.034 0.000 2.385 32 E HA 0.015 4.366 4.350 0.001 0.000 0.194 32 E C 1.597 178.208 176.600 0.020 0.000 1.013 32 E CA 0.142 56.560 56.400 0.030 0.000 0.866 32 E CB 0.794 30.516 29.700 0.036 0.000 0.832 32 E HN 0.121 nan 8.360 nan 0.000 0.500 33 V N -0.775 119.130 119.914 -0.014 0.000 2.721 33 V HA 0.024 4.144 4.120 0.001 0.000 0.236 33 V C 0.244 176.257 176.094 -0.135 0.000 1.116 33 V CA 0.316 62.566 62.300 -0.084 0.000 1.148 33 V CB -0.042 31.633 31.823 -0.246 0.000 0.886 33 V HN 0.245 nan 8.190 nan 0.000 0.490 34 W N 2.886 124.202 121.300 0.025 0.000 1.828 34 W HA 0.523 5.184 4.660 0.001 0.000 0.369 34 W C 0.965 177.438 176.519 -0.077 0.000 0.764 34 W CA -0.223 57.081 57.345 -0.069 0.000 1.660 34 W CB 0.149 29.603 29.460 -0.011 0.000 1.843 34 W HN 0.182 nan 8.180 nan 0.000 0.286 35 S N -1.073 114.657 115.700 0.050 0.000 2.608 35 S HA 0.060 4.530 4.470 0.001 0.000 0.261 35 S C 1.272 175.964 174.600 0.152 0.000 1.314 35 S CA -0.333 57.921 58.200 0.090 0.000 0.992 35 S CB 1.492 64.710 63.200 0.030 0.000 0.935 35 S HN 0.586 nan 8.310 nan 0.000 0.564 36 E N 0.402 120.710 120.200 0.180 0.000 2.077 36 E HA -0.236 4.115 4.350 0.001 0.000 0.193 36 E C 1.436 178.130 176.600 0.157 0.000 0.989 36 E CA 1.570 58.098 56.400 0.213 0.000 0.800 36 E CB -0.327 29.458 29.700 0.141 0.000 0.746 36 E HN 0.872 nan 8.360 nan 0.000 0.452 37 D N -0.156 120.294 120.400 0.084 0.000 2.144 37 D HA -0.184 4.456 4.640 0.001 0.000 0.199 37 D C 2.046 178.365 176.300 0.032 0.000 0.984 37 D CA 0.834 54.864 54.000 0.050 0.000 0.834 37 D CB -0.076 40.735 40.800 0.017 0.000 0.955 37 D HN 0.211 nan 8.370 nan 0.000 0.465 38 L N -0.451 120.765 121.223 -0.012 0.000 2.017 38 L HA -0.146 4.195 4.340 0.001 0.000 0.208 38 L C 1.827 178.707 176.870 0.016 0.000 1.073 38 L CA 1.652 56.445 54.840 -0.078 0.000 0.745 38 L CB -1.052 40.880 42.059 -0.212 0.000 0.894 38 L HN 0.104 nan 8.230 nan 0.000 0.432 39 Y N -0.509 119.876 120.300 0.141 0.000 2.165 39 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 39 Y C 3.124 179.079 175.900 0.091 0.000 1.155 39 Y CA 1.640 59.826 58.100 0.144 0.000 1.164 39 Y CB -1.196 37.349 38.460 0.142 0.000 0.978 39 Y HN 0.363 nan 8.280 nan 0.000 0.513 40 S N -0.127 115.704 115.700 0.218 0.000 2.356 40 S HA -0.213 4.258 4.470 0.001 0.000 0.223 40 S C 2.212 176.869 174.600 0.096 0.000 1.032 40 S CA 1.500 59.778 58.200 0.130 0.000 1.005 40 S CB -0.123 63.133 63.200 0.093 0.000 0.867 40 S HN 0.440 nan 8.310 nan 0.000 0.449 41 R N 0.142 120.684 120.500 0.070 0.000 2.092 41 R HA 0.070 4.411 4.340 0.001 0.000 0.231 41 R C 2.382 178.719 176.300 0.063 0.000 1.119 41 R CA 1.434 57.558 56.100 0.040 0.000 0.970 41 R CB -0.411 29.885 30.300 -0.006 0.000 0.864 41 R HN 0.414 nan 8.270 nan 0.000 0.440 42 L N -0.303 120.983 121.223 0.105 0.000 2.072 42 L HA -0.143 4.198 4.340 0.001 0.000 0.205 42 L C 2.627 179.600 176.870 0.171 0.000 1.079 42 L CA 1.070 56.003 54.840 0.155 0.000 0.752 42 L CB -0.542 41.656 42.059 0.233 0.000 0.906 42 L HN 0.192 nan 8.230 nan 0.000 0.436 43 S N 0.105 115.907 115.700 0.170 0.000 2.365 43 S HA -0.270 4.201 4.470 0.001 0.000 0.225 43 S C 2.092 176.754 174.600 0.103 0.000 1.039 43 S CA 1.580 59.861 58.200 0.135 0.000 1.033 43 S CB -0.189 63.083 63.200 0.120 0.000 0.887 43 S HN 0.447 nan 8.310 nan 0.000 0.447 44 A N 0.381 123.251 122.820 0.084 0.000 2.067 44 A HA 0.362 4.683 4.320 0.001 0.000 0.219 44 A C 2.155 179.776 177.584 0.061 0.000 1.158 44 A CA 1.535 53.609 52.037 0.062 0.000 0.661 44 A CB -0.787 18.241 19.000 0.046 0.000 0.801 44 A HN 0.762 nan 8.150 nan 0.000 0.452 45 A N -2.230 120.634 122.820 0.074 0.000 2.238 45 A HA 0.458 4.779 4.320 0.001 0.000 0.210 45 A C 1.506 179.151 177.584 0.102 0.000 1.179 45 A CA 1.175 53.250 52.037 0.063 0.000 0.827 45 A CB -0.264 18.760 19.000 0.040 0.000 0.856 45 A HN 1.642 nan 8.150 nan 0.000 0.488 46 G N -1.624 107.267 108.800 0.151 0.000 2.234 46 G HA2 -0.034 3.926 3.960 0.001 0.000 0.153 46 G HA3 -0.034 3.926 3.960 0.001 0.000 0.153 46 G C -0.178 174.908 174.900 0.310 0.000 1.013 46 G CA -0.074 45.149 45.100 0.206 0.000 0.712 46 G HN 0.635 nan 8.290 nan 0.000 0.491 47 L N 1.828 123.218 121.223 0.277 0.000 2.313 47 L HA 0.683 5.023 4.340 0.001 0.000 0.282 47 L C 1.342 178.268 176.870 0.093 0.000 1.092 47 L CA -0.224 54.729 54.840 0.188 0.000 0.831 47 L CB 0.469 42.654 42.059 0.210 0.000 1.159 47 L HN 0.151 nan 8.230 nan 0.000 0.442 48 I N 3.437 124.022 120.570 0.024 0.000 2.628 48 I HA 0.183 4.353 4.170 0.001 0.000 0.255 48 I C 0.951 177.049 176.117 -0.032 0.000 1.119 48 I CA 0.207 61.513 61.300 0.011 0.000 1.448 48 I CB 0.016 38.025 38.000 0.014 0.000 1.133 48 I HN 0.589 nan 8.210 nan 0.000 0.438 49 R N -0.001 120.457 120.500 -0.069 0.000 2.680 49 R HA 0.349 4.690 4.340 0.001 0.000 0.269 49 R C -1.444 174.796 176.300 -0.099 0.000 1.026 49 R CA -0.564 55.479 56.100 -0.095 0.000 0.889 49 R CB 1.804 32.040 30.300 -0.107 0.000 1.241 49 R HN 0.069 nan 8.270 nan 0.000 0.463 50 H N 2.960 121.853 119.070 -0.295 0.000 3.096 50 H HA 0.359 4.915 4.556 0.001 0.000 0.335 50 H C -1.784 173.283 175.328 -0.436 0.000 0.990 50 H CA -0.500 55.273 56.048 -0.459 0.000 1.393 50 H CB 1.655 31.182 29.762 -0.392 0.000 1.742 50 H HN 0.247 nan 8.280 nan 0.000 0.501 51 V N 7.583 127.065 119.914 -0.719 0.000 2.448 51 V HA 0.356 4.476 4.120 0.001 0.000 0.295 51 V C 0.238 175.905 176.094 -0.712 0.000 1.025 51 V CA -0.581 61.367 62.300 -0.587 0.000 0.859 51 V CB 1.623 33.236 31.823 -0.349 0.000 0.988 51 V HN 0.575 nan 8.190 nan 0.000 0.431 52 I N 4.762 124.976 120.570 -0.594 0.000 2.389 52 I HA 0.625 4.796 4.170 0.001 0.000 0.288 52 I C 0.039 176.009 176.117 -0.245 0.000 0.999 52 I CA -0.043 60.987 61.300 -0.449 0.000 1.129 52 I CB 1.928 39.684 38.000 -0.406 0.000 1.288 52 I HN 0.757 nan 8.210 nan 0.000 0.444 53 S N 4.814 120.412 115.700 -0.170 0.000 2.595 53 S HA 0.594 5.065 4.470 0.001 0.000 0.281 53 S C -0.791 173.787 174.600 -0.035 0.000 1.117 53 S CA -1.162 56.976 58.200 -0.103 0.000 0.873 53 S CB 2.193 65.320 63.200 -0.123 0.000 1.108 53 S HN 0.451 nan 8.310 nan 0.000 0.477 54 K N 0.478 120.868 120.400 -0.017 0.000 2.126 54 K HA 0.649 4.970 4.320 0.001 0.000 0.257 54 K C -1.131 175.467 176.600 -0.003 0.000 1.007 54 K CA -0.668 55.637 56.287 0.030 0.000 0.928 54 K CB 1.044 33.579 32.500 0.058 0.000 1.013 54 K HN 0.462 nan 8.250 nan 0.000 0.473 55 V N 2.352 122.296 119.914 0.049 0.000 2.525 55 V HA 0.178 4.299 4.120 0.001 0.000 0.299 55 V C -0.957 175.215 176.094 0.130 0.000 1.034 55 V CA -0.993 61.316 62.300 0.016 0.000 0.863 55 V CB 1.172 33.026 31.823 0.051 0.000 0.999 55 V HN 0.694 nan 8.190 nan 0.000 0.423 56 W N 4.538 125.846 121.300 0.014 0.000 2.565 56 W HA 0.408 5.068 4.660 0.001 0.000 0.325 56 W C 0.578 177.093 176.519 -0.007 0.000 1.408 56 W CA -0.214 57.135 57.345 0.007 0.000 1.350 56 W CB -0.298 29.162 29.460 -0.000 0.000 1.426 56 W HN 0.654 nan 8.180 nan 0.000 0.538 57 N N 1.632 120.451 118.700 0.197 0.000 3.063 57 N HA 0.066 4.807 4.740 0.001 0.000 0.242 57 N C 0.479 176.025 175.510 0.061 0.000 1.146 57 N CA 0.303 53.409 53.050 0.094 0.000 0.974 57 N CB 0.489 39.002 38.487 0.044 0.000 1.584 57 N HN 0.309 nan 8.380 nan 0.000 0.636 58 K N 1.466 121.889 120.400 0.038 0.000 2.228 58 K HA 0.076 4.397 4.320 0.001 0.000 0.202 58 K C 1.691 178.286 176.600 -0.009 0.000 1.051 58 K CA 1.929 58.232 56.287 0.027 0.000 0.960 58 K CB -0.966 nan 32.500 nan 0.000 0.743 58 K HN 0.723 nan 8.250 nan 0.000 0.458 59 E N 0.645 120.825 120.200 -0.035 0.000 2.158 59 E HA 0.021 4.372 4.350 0.001 0.000 0.191 59 E C 1.209 177.712 176.600 -0.163 0.000 0.982 59 E CA 0.969 57.327 56.400 -0.071 0.000 0.823 59 E CB -0.097 29.570 29.700 -0.054 0.000 0.766 59 E HN 0.832 nan 8.360 nan 0.000 0.468 60 Q N -1.036 118.659 119.800 -0.176 0.000 2.484 60 Q HA 0.434 4.775 4.340 0.001 0.000 0.285 60 Q C -1.190 174.669 176.000 -0.236 0.000 1.097 60 Q CA -0.905 54.733 55.803 -0.276 0.000 0.802 60 Q CB 1.906 30.576 28.738 -0.114 0.000 1.444 60 Q HN 0.500 nan 8.270 nan 0.000 0.429 61 H N 1.202 120.361 119.070 0.148 0.000 2.638 61 H HA 0.294 4.851 4.556 0.002 0.000 0.242 61 H C -0.758 174.734 175.328 0.274 0.000 1.610 61 H CA -0.164 56.003 56.048 0.198 0.000 1.275 61 H CB 0.058 29.961 29.762 0.236 0.000 1.583 61 H HN 0.265 nan 8.280 nan 0.000 0.556 62 R N 2.758 123.411 120.500 0.255 0.000 2.460 62 R HA 0.496 4.837 4.340 0.001 0.000 0.303 62 R C -0.318 176.120 176.300 0.230 0.000 0.968 62 R CA -0.708 55.526 56.100 0.222 0.000 0.889 62 R CB 0.892 31.258 30.300 0.110 0.000 1.123 62 R HN 0.505 nan 8.270 nan 0.000 0.455 63 I N 0.029 120.740 120.570 0.235 0.000 2.569 63 I HA 0.521 4.692 4.170 0.001 0.000 0.296 63 I C -0.403 175.811 176.117 0.162 0.000 1.028 63 I CA -0.792 60.614 61.300 0.178 0.000 1.082 63 I CB 2.182 40.286 38.000 0.173 0.000 1.264 63 I HN 0.504 nan 8.210 nan 0.000 0.429 67 F N 2.322 122.261 119.950 -0.018 0.000 2.444 67 F HA 0.651 5.179 4.527 0.001 0.000 0.342 67 F C 0.544 176.193 175.800 -0.250 0.000 1.121 67 F CA -0.430 57.500 58.000 -0.117 0.000 0.997 67 F CB 1.901 40.871 39.000 -0.049 0.000 1.130 67 F HN 0.424 nan 8.300 nan 0.000 0.454 68 E N 3.058 123.128 120.200 -0.215 0.000 2.171 68 E HA 0.464 4.815 4.350 0.001 0.000 0.271 68 E C -1.556 174.876 176.600 -0.280 0.000 0.916 68 E CA -0.828 55.488 56.400 -0.140 0.000 0.774 68 E CB 1.979 31.644 29.700 -0.059 0.000 1.128 68 E HN 0.475 nan 8.360 nan 0.000 0.403 69 Y N 0.515 120.946 120.300 0.220 0.000 2.536 69 Y HA 0.117 4.668 4.550 0.001 0.000 0.347 69 Y C 0.862 176.886 175.900 0.207 0.000 1.000 69 Y CA -1.021 57.214 58.100 0.225 0.000 1.051 69 Y CB 1.178 39.807 38.460 0.281 0.000 1.259 69 Y HN 0.549 nan 8.280 nan 0.000 0.468 70 D N -0.919 119.678 120.400 0.328 0.000 2.363 70 D HA 0.065 4.705 4.640 0.001 0.000 0.220 70 D C -0.109 176.347 176.300 0.259 0.000 0.994 70 D CA 0.745 54.882 54.000 0.227 0.000 0.890 70 D CB 0.119 41.014 40.800 0.157 0.000 0.906 70 D HN 0.399 nan 8.370 nan 0.000 0.530 71 S N -2.678 113.235 115.700 0.355 0.000 2.627 71 S HA 0.316 4.787 4.470 0.001 0.000 0.268 71 S C 0.178 174.900 174.600 0.203 0.000 1.130 71 S CA -0.818 57.590 58.200 0.346 0.000 0.819 71 S CB 1.580 64.889 63.200 0.181 0.000 1.100 71 S HN -0.084 nan 8.310 nan 0.000 0.465 72 K N 0.781 121.129 120.400 -0.086 0.000 2.103 72 K HA 0.114 4.435 4.320 0.001 0.000 0.204 72 K C 1.813 178.275 176.600 -0.230 0.000 1.052 72 K CA 1.752 57.690 56.287 -0.582 0.000 0.945 72 K CB -0.285 31.845 32.500 -0.616 0.000 0.722 72 K HN 0.617 nan 8.250 nan 0.000 0.443 73 E N -0.201 119.932 120.200 -0.111 0.000 2.204 73 E HA -0.092 4.259 4.350 0.001 0.000 0.194 73 E C 1.741 178.279 176.600 -0.104 0.000 0.989 73 E CA 1.214 57.557 56.400 -0.094 0.000 0.824 73 E CB -0.208 29.463 29.700 -0.047 0.000 0.756 73 E HN 0.430 nan 8.360 nan 0.000 0.477 74 G N 0.353 109.125 108.800 -0.045 0.000 2.433 74 G HA2 -0.322 3.638 3.960 0.001 0.000 0.216 74 G HA3 -0.322 3.638 3.960 0.001 0.000 0.216 74 G C 1.527 176.318 174.900 -0.182 0.000 1.186 74 G CA 0.962 46.059 45.100 -0.004 0.000 0.779 74 G HN 0.431 nan 8.290 nan 0.000 0.543 75 Y N 1.464 121.464 120.300 -0.500 0.000 2.081 75 Y HA -0.265 4.286 4.550 0.001 0.000 0.280 75 Y C 2.893 178.434 175.900 -0.598 0.000 1.163 75 Y CA 2.548 59.998 58.100 -1.085 0.000 1.135 75 Y CB -0.620 37.289 38.460 -0.919 0.000 0.970 75 Y HN 0.309 nan 8.280 nan 0.000 0.498 76 Q N 0.942 120.268 119.800 -0.791 0.000 2.020 76 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 76 Q C 2.297 178.023 176.000 -0.457 0.000 0.982 76 Q CA 2.432 57.832 55.803 -0.671 0.000 0.838 76 Q CB -0.502 28.044 28.738 -0.321 0.000 0.899 76 Q HN 0.365 nan 8.270 nan 0.000 0.423 77 K N -0.341 119.883 120.400 -0.292 0.000 2.063 77 K HA -0.100 4.221 4.320 0.001 0.000 0.208 77 K C 2.055 178.539 176.600 -0.195 0.000 1.048 77 K CA 1.857 58.029 56.287 -0.192 0.000 0.928 77 K CB -0.989 31.445 32.500 -0.110 0.000 0.713 77 K HN 0.414 nan 8.250 nan 0.000 0.442 78 C N 0.372 119.548 119.300 -0.207 0.000 2.425 78 C HA -0.037 4.424 4.460 0.001 0.000 0.277 78 C C 2.639 177.503 174.990 -0.209 0.000 1.280 78 C CA 0.916 59.865 59.018 -0.115 0.000 1.744 78 C CB -0.714 27.081 27.740 0.093 0.000 1.989 78 C HN 0.610 nan 8.230 nan 0.000 0.491 79 Q N 1.298 120.842 119.800 -0.426 0.000 2.124 79 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 79 Q C 1.965 177.808 176.000 -0.261 0.000 0.977 79 Q CA 1.716 57.275 55.803 -0.406 0.000 0.850 79 Q CB -0.339 27.995 28.738 -0.674 0.000 0.901 79 Q HN 0.651 nan 8.270 nan 0.000 0.429 80 E N -0.396 119.655 120.200 -0.249 0.000 2.077 80 E HA -0.162 4.189 4.350 0.001 0.000 0.193 80 E C 2.010 178.510 176.600 -0.167 0.000 0.989 80 E CA 1.244 57.537 56.400 -0.179 0.000 0.800 80 E CB -0.164 29.440 29.700 -0.159 0.000 0.746 80 E HN 0.429 nan 8.360 nan 0.000 0.452 81 I N 0.899 121.366 120.570 -0.172 0.000 2.226 81 I HA -0.268 3.903 4.170 0.001 0.000 0.245 81 I C 2.349 178.297 176.117 -0.281 0.000 1.100 81 I CA 1.033 62.222 61.300 -0.185 0.000 1.374 81 I CB -0.154 37.763 38.000 -0.139 0.000 1.057 81 I HN 0.096 nan 8.210 nan 0.000 0.413 82 I N 0.501 120.905 120.570 -0.276 0.000 2.202 82 I HA -0.281 3.890 4.170 0.001 0.000 0.242 82 I C 2.063 177.990 176.117 -0.317 0.000 1.091 82 I CA 1.315 62.381 61.300 -0.390 0.000 1.368 82 I CB -0.434 37.479 38.000 -0.145 0.000 1.058 82 I HN 0.207 nan 8.210 nan 0.000 0.410 83 D N 0.842 121.147 120.400 -0.160 0.000 2.117 83 D HA -0.222 4.419 4.640 0.001 0.000 0.197 83 D C 2.054 178.297 176.300 -0.094 0.000 0.987 83 D CA 1.282 55.237 54.000 -0.075 0.000 0.829 83 D CB -0.191 40.566 40.800 -0.071 0.000 0.961 83 D HN 0.276 nan 8.370 nan 0.000 0.460 84 K N 0.590 120.901 120.400 -0.148 0.000 2.025 84 K HA -0.178 4.143 4.320 0.001 0.000 0.207 84 K C 2.014 178.514 176.600 -0.167 0.000 1.049 84 K CA 1.190 57.399 56.287 -0.130 0.000 0.933 84 K CB 0.059 32.481 32.500 -0.129 0.000 0.714 84 K HN -0.154 nan 8.250 nan 0.000 0.438 85 E N -0.011 119.999 120.200 -0.316 0.000 2.049 85 E HA -0.202 4.148 4.350 0.001 0.000 0.198 85 E C 1.578 178.026 176.600 -0.254 0.000 1.007 85 E CA 2.058 58.199 56.400 -0.431 0.000 0.809 85 E CB -0.185 28.988 29.700 -0.879 0.000 0.749 85 E HN 0.353 nan 8.360 nan 0.000 0.450 86 F N -0.988 118.900 119.950 -0.102 0.000 2.387 86 F HA 0.315 4.843 4.527 0.001 0.000 0.294 86 F C 2.268 178.061 175.800 -0.011 0.000 1.093 86 F CA 0.802 58.770 58.000 -0.053 0.000 1.420 86 F CB -0.892 38.084 39.000 -0.041 0.000 1.086 86 F HN 0.157 nan 8.300 nan 0.000 0.531 87 G N -0.380 108.503 108.800 0.138 0.000 2.511 87 G HA2 0.013 3.974 3.960 0.001 0.000 0.217 87 G HA3 0.013 3.974 3.960 0.001 0.000 0.217 87 G C 1.512 176.437 174.900 0.042 0.000 1.133 87 G CA 0.832 45.979 45.100 0.077 0.000 0.792 87 G HN 0.354 nan 8.290 nan 0.000 0.539 88 I N -1.249 119.334 120.570 0.022 0.000 3.878 88 I HA 0.035 4.206 4.170 0.001 0.000 0.273 88 I C 2.524 178.644 176.117 0.007 0.000 1.165 88 I CA 0.555 61.858 61.300 0.005 0.000 1.360 88 I CB -0.135 37.854 38.000 -0.019 0.000 1.539 88 I HN -0.077 nan 8.210 nan 0.000 0.447 89 T N 2.427 116.974 114.554 -0.013 0.000 2.668 89 T HA -0.009 4.342 4.350 0.001 0.000 0.262 89 T C 1.539 176.254 174.700 0.024 0.000 1.045 89 T CA 1.258 63.349 62.100 -0.015 0.000 1.152 89 T CB -0.214 68.618 68.868 -0.060 0.000 0.864 89 T HN 0.140 nan 8.240 nan 0.000 0.419 90 L N 1.410 122.674 121.223 0.070 0.000 2.688 90 L HA 0.284 4.625 4.340 0.001 0.000 0.234 90 L C 2.134 179.083 176.870 0.131 0.000 1.192 90 L CA -0.060 54.852 54.840 0.120 0.000 0.984 90 L CB -0.334 41.848 42.059 0.204 0.000 1.232 90 L HN 0.234 nan 8.230 nan 0.000 0.465 91 K N 0.945 121.403 120.400 0.095 0.000 2.034 91 K HA -0.231 4.089 4.320 0.001 0.000 0.214 91 K C 1.745 178.386 176.600 0.068 0.000 1.051 91 K CA 1.708 58.044 56.287 0.081 0.000 0.931 91 K CB 0.224 32.752 32.500 0.047 0.000 0.715 91 K HN 0.258 nan 8.250 nan 0.000 0.446 92 E N 0.733 120.964 120.200 0.050 0.000 2.106 92 E HA -0.149 4.201 4.350 0.001 0.000 0.192 92 E C 1.968 178.592 176.600 0.041 0.000 0.984 92 E CA 1.212 57.633 56.400 0.034 0.000 0.806 92 E CB -0.039 29.674 29.700 0.022 0.000 0.750 92 E HN 0.393 nan 8.360 nan 0.000 0.458 93 K N 0.239 120.680 120.400 0.067 0.000 2.147 93 K HA -0.086 4.235 4.320 0.001 0.000 0.205 93 K C 1.802 178.483 176.600 0.136 0.000 1.049 93 K CA 0.627 56.967 56.287 0.087 0.000 0.936 93 K CB 0.012 32.580 32.500 0.113 0.000 0.722 93 K HN -0.019 nan 8.250 nan 0.000 0.446 94 L N 0.885 122.218 121.223 0.182 0.000 2.492 94 L HA -0.019 4.322 4.340 0.001 0.000 0.223 94 L C 1.585 178.566 176.870 0.185 0.000 1.132 94 L CA 1.204 56.230 54.840 0.308 0.000 0.850 94 L CB -0.164 42.072 42.059 0.294 0.000 0.966 94 L HN -0.073 nan 8.230 nan 0.000 0.454 95 K N 0.796 121.228 120.400 0.054 0.000 2.281 95 K HA -0.173 4.148 4.320 0.001 0.000 0.203 95 K C 1.771 178.331 176.600 -0.066 0.000 1.046 95 K CA 0.959 57.243 56.287 -0.006 0.000 0.938 95 K CB -0.238 32.250 32.500 -0.019 0.000 0.737 95 K HN 0.530 nan 8.250 nan 0.000 0.458 96 K N -0.353 119.934 120.400 -0.189 0.000 2.504 96 K HA 0.002 4.323 4.320 0.001 0.000 0.195 96 K C -0.199 176.152 176.600 -0.415 0.000 1.036 96 K CA 0.372 56.447 56.287 -0.352 0.000 0.984 96 K CB -0.011 32.191 32.500 -0.498 0.000 0.788 96 K HN -0.146 nan 8.250 nan 0.000 0.488 97 F N 1.534 121.600 119.950 0.193 0.000 2.426 97 F HA 0.332 4.860 4.527 0.001 0.000 0.348 97 F C -0.427 175.418 175.800 0.076 0.000 1.124 97 F CA -1.246 56.945 58.000 0.318 0.000 1.008 97 F CB 1.836 41.205 39.000 0.615 0.000 1.139 97 F HN -0.343 nan 8.300 nan 0.000 0.452 98 V N 5.503 125.560 119.914 0.237 0.000 2.384 98 V HA 0.608 4.729 4.120 0.001 0.000 0.287 98 V C -0.537 175.572 176.094 0.024 0.000 1.020 98 V CA -0.706 61.564 62.300 -0.050 0.000 0.850 98 V CB 0.964 32.786 31.823 -0.001 0.000 0.987 98 V HN 0.598 nan 8.190 nan 0.000 0.436 99 F N 1.999 121.909 119.950 -0.066 0.000 2.685 99 F HA 0.742 5.270 4.527 0.001 0.000 0.315 99 F C -0.820 174.882 175.800 -0.162 0.000 1.126 99 F CA -1.562 56.298 58.000 -0.234 0.000 0.950 99 F CB 1.933 40.511 39.000 -0.702 0.000 1.360 99 F HN 0.314 nan 8.300 nan 0.000 0.469 100 K N 2.047 122.532 120.400 0.140 0.000 2.292 100 K HA 0.600 4.921 4.320 0.001 0.000 0.257 100 K C -1.431 175.208 176.600 0.064 0.000 0.940 100 K CA -0.661 55.657 56.287 0.051 0.000 0.811 100 K CB 1.259 33.757 32.500 -0.004 0.000 1.120 100 K HN 0.672 nan 8.250 nan 0.000 0.428 101 I N 3.983 124.563 120.570 0.017 0.000 2.385 101 I HA 0.210 4.380 4.170 0.001 0.000 0.294 101 I C -0.476 175.556 176.117 -0.142 0.000 0.988 101 I CA -0.611 60.705 61.300 0.027 0.000 1.265 101 I CB 1.227 39.279 38.000 0.087 0.000 1.388 101 I HN 0.708 nan 8.210 nan 0.000 0.480 102 H N 4.354 123.508 119.070 0.140 0.000 2.727 102 H HA 0.414 4.971 4.556 0.001 0.000 0.330 102 H C -0.433 174.996 175.328 0.167 0.000 0.986 102 H CA -0.521 55.627 56.048 0.166 0.000 1.251 102 H CB 1.118 31.015 29.762 0.225 0.000 1.493 102 H HN 0.415 nan 8.280 nan 0.000 0.515 103 N N 2.341 121.164 118.700 0.205 0.000 2.430 103 N HA 0.318 5.059 4.740 0.001 0.000 0.298 103 N C -0.782 174.816 175.510 0.148 0.000 1.130 103 N CA -0.589 52.550 53.050 0.147 0.000 0.894 103 N CB 1.457 40.004 38.487 0.101 0.000 1.209 103 N HN 0.617 nan 8.380 nan 0.000 0.503 104 N N 1.556 120.326 118.700 0.116 0.000 2.653 104 N HA 0.164 4.905 4.740 0.001 0.000 0.261 104 N C -1.093 174.458 175.510 0.069 0.000 1.216 104 N CA -0.292 52.819 53.050 0.103 0.000 0.784 104 N CB 1.657 40.225 38.487 0.136 0.000 1.327 104 N HN 0.265 nan 8.380 nan 0.000 0.539 105 R N 0.694 121.215 120.500 0.034 0.000 2.202 105 R HA 0.606 4.947 4.340 0.001 0.000 0.334 105 R C 0.485 176.791 176.300 0.010 0.000 1.036 105 R CA -0.567 55.518 56.100 -0.026 0.000 0.878 105 R CB 1.364 31.586 30.300 -0.130 0.000 1.067 105 R HN 0.350 nan 8.270 nan 0.000 0.457 106 G N 0.862 109.695 108.800 0.054 0.000 2.642 106 G HA2 0.423 4.383 3.960 0.001 0.000 0.293 106 G HA3 0.423 4.383 3.960 0.001 0.000 0.293 106 G C -1.511 173.456 174.900 0.111 0.000 1.341 106 G CA -0.532 44.613 45.100 0.075 0.000 0.916 106 G HN 0.361 nan 8.290 nan 0.000 0.474 107 V N 0.984 120.910 119.914 0.019 0.000 2.407 107 V HA 0.497 4.618 4.120 0.001 0.000 0.278 107 V C 0.107 176.073 176.094 -0.213 0.000 1.037 107 V CA -0.531 61.619 62.300 -0.250 0.000 0.900 107 V CB 1.259 32.947 31.823 -0.224 0.000 0.983 107 V HN 0.552 nan 8.190 nan 0.000 0.459 108 V N 7.750 127.490 119.914 -0.291 0.000 2.529 108 V HA 0.067 4.187 4.120 0.001 0.000 0.292 108 V C 1.112 177.120 176.094 -0.143 0.000 1.028 108 V CA 0.868 63.071 62.300 -0.163 0.000 1.074 108 V CB 1.111 32.849 31.823 -0.142 0.000 0.958 108 V HN 0.912 nan 8.190 nan 0.000 0.481 109 V N 1.568 121.434 119.914 -0.080 0.000 3.379 109 V HA 0.391 4.511 4.120 0.001 0.000 0.249 109 V C 0.670 176.743 176.094 -0.035 0.000 1.184 109 V CA 0.645 62.911 62.300 -0.057 0.000 1.106 109 V CB 0.647 32.447 31.823 -0.037 0.000 0.826 109 V HN 0.699 nan 8.190 nan 0.000 0.465 110 S N -0.538 115.148 115.700 -0.024 0.000 2.547 110 S HA 0.608 5.078 4.470 0.001 0.000 0.270 110 S C -1.658 172.949 174.600 0.011 0.000 1.150 110 S CA -0.466 57.733 58.200 -0.002 0.000 0.850 110 S CB 2.194 65.401 63.200 0.011 0.000 1.118 110 S HN 0.648 nan 8.310 nan 0.000 0.461 111 E N 2.211 122.428 120.200 0.029 0.000 2.311 111 E HA 0.440 4.790 4.350 0.001 0.000 0.281 111 E C -1.941 174.710 176.600 0.085 0.000 0.905 111 E CA -0.558 55.867 56.400 0.042 0.000 0.778 111 E CB 1.109 30.808 29.700 -0.001 0.000 1.240 111 E HN 0.480 nan 8.360 nan 0.000 0.410 112 F N 5.846 125.782 119.950 -0.024 0.000 2.443 112 F HA 0.659 5.187 4.527 0.001 0.000 0.335 112 F C -1.264 174.522 175.800 -0.023 0.000 1.104 112 F CA -0.480 57.507 58.000 -0.021 0.000 1.013 112 F CB 0.775 39.763 39.000 -0.020 0.000 1.136 112 F HN 0.366 nan 8.300 nan 0.000 0.470 113 I N 6.117 126.071 120.570 -1.027 0.000 2.569 113 I HA 0.358 4.529 4.170 0.001 0.000 0.290 113 I C -0.549 174.901 176.117 -1.110 0.000 1.088 113 I CA -1.030 59.807 61.300 -0.771 0.000 1.047 113 I CB 1.992 39.776 38.000 -0.359 0.000 1.237 113 I HN 0.587 nan 8.210 nan 0.000 0.421 114 R N 4.059 124.145 120.500 -0.691 0.000 2.491 114 R HA 0.315 4.655 4.340 0.001 0.000 0.283 114 R C -0.140 176.037 176.300 -0.206 0.000 1.072 114 R CA -0.036 55.865 56.100 -0.331 0.000 1.048 114 R CB 0.860 31.145 30.300 -0.024 0.000 0.983 114 R HN 0.734 nan 8.270 nan 0.000 0.450 115 S N 0.000 115.626 115.700 -0.124 0.000 2.498 115 S HA 0.000 4.471 4.470 0.001 0.000 0.327 115 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 115 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517