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 1hnw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N 0.173 120.587 120.500 -0.143 0.000 2.854 2 R HA 0.701 5.041 4.340 0.000 0.000 0.271 2 R C -0.924 175.053 176.300 -0.538 0.000 0.996 2 R CA -1.081 54.803 56.100 -0.361 0.000 0.961 2 R CB 2.438 32.437 30.300 -0.501 0.000 1.182 2 R HN 0.532 nan 8.270 nan 0.000 0.479 3 R N 1.951 122.159 120.500 -0.486 0.000 2.207 3 R HA 0.276 4.616 4.340 0.000 0.000 0.334 3 R C -1.184 174.859 176.300 -0.430 0.000 1.013 3 R CA -0.120 55.776 56.100 -0.340 0.000 0.858 3 R CB 0.443 30.649 30.300 -0.158 0.000 1.094 3 R HN 0.489 nan 8.270 nan 0.000 0.457 4 Y N 1.141 121.421 120.300 -0.034 0.000 2.621 4 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 4 Y C -0.179 175.653 175.900 -0.115 0.000 1.074 4 Y CA -0.998 57.070 58.100 -0.053 0.000 1.149 4 Y CB 1.749 40.175 38.460 -0.056 0.000 1.302 4 Y HN 0.434 nan 8.280 nan 0.000 0.501 5 E N 0.849 121.079 120.200 0.051 0.000 2.220 5 E HA 0.483 4.833 4.350 0.000 0.000 0.256 5 E C -1.562 174.905 176.600 -0.221 0.000 0.881 5 E CA -0.585 55.690 56.400 -0.210 0.000 0.766 5 E CB 2.027 31.671 29.700 -0.094 0.000 1.187 5 E HN 0.260 nan 8.360 nan 0.000 0.419 6 V N 3.784 123.498 119.914 -0.333 0.000 2.509 6 V HA 0.256 4.376 4.120 0.000 0.000 0.284 6 V C 0.095 175.996 176.094 -0.322 0.000 1.047 6 V CA -0.648 61.500 62.300 -0.254 0.000 0.952 6 V CB 1.223 32.936 31.823 -0.183 0.000 0.988 6 V HN 0.635 nan 8.190 nan 0.000 0.469 7 N N 4.536 123.137 118.700 -0.165 0.000 2.342 7 N HA 0.643 5.383 4.740 0.000 0.000 0.293 7 N C -1.200 174.251 175.510 -0.098 0.000 1.026 7 N CA -0.365 52.645 53.050 -0.067 0.000 0.857 7 N CB 2.574 41.105 38.487 0.074 0.000 1.256 7 N HN 0.504 nan 8.380 nan 0.000 0.484 8 I N 1.672 122.170 120.570 -0.120 0.000 2.569 8 I HA 0.353 4.523 4.170 0.000 0.000 0.290 8 I C -0.763 175.248 176.117 -0.177 0.000 1.088 8 I CA -0.955 60.258 61.300 -0.144 0.000 1.047 8 I CB 2.476 40.367 38.000 -0.181 0.000 1.237 8 I HN 0.012 nan 8.210 nan 0.000 0.421 9 V N 6.644 126.410 119.914 -0.247 0.000 2.409 9 V HA 0.450 4.570 4.120 0.000 0.000 0.290 9 V C -0.240 175.705 176.094 -0.249 0.000 1.017 9 V CA -0.485 61.538 62.300 -0.462 0.000 0.841 9 V CB 1.356 32.742 31.823 -0.728 0.000 1.003 9 V HN 0.429 nan 8.190 nan 0.000 0.426 10 L N 2.332 123.478 121.223 -0.128 0.000 2.347 10 L HA 0.594 4.934 4.340 0.000 0.000 0.268 10 L C 0.677 177.530 176.870 -0.029 0.000 1.019 10 L CA -0.717 54.101 54.840 -0.037 0.000 0.806 10 L CB 0.482 42.568 42.059 0.044 0.000 1.339 10 L HN 0.484 nan 8.230 nan 0.000 0.463 11 N N 2.684 121.367 118.700 -0.029 0.000 2.434 11 N HA 0.031 4.771 4.740 0.000 0.000 0.268 11 N C -1.856 173.639 175.510 -0.026 0.000 1.256 11 N CA -0.954 52.077 53.050 -0.032 0.000 0.914 11 N CB 0.898 39.364 38.487 -0.035 0.000 1.088 11 N HN 0.403 nan 8.380 nan 0.000 0.478 12 P HA 0.005 nan 4.420 nan 0.000 0.251 12 P C -0.537 176.745 177.300 -0.029 0.000 1.251 12 P CA 0.497 63.611 63.100 0.023 0.000 0.763 12 P CB 0.148 31.890 31.700 0.070 0.000 1.067 13 N N -0.036 118.635 118.700 -0.048 0.000 2.338 13 N HA 0.179 4.919 4.740 0.000 0.000 0.251 13 N C 0.099 175.568 175.510 -0.068 0.000 1.199 13 N CA -0.122 52.899 53.050 -0.048 0.000 0.879 13 N CB 0.721 39.190 38.487 -0.029 0.000 1.159 13 N HN 0.247 nan 8.380 nan 0.000 0.514 14 L N 1.514 122.671 121.223 -0.111 0.000 2.292 14 L HA 0.254 4.594 4.340 0.000 0.000 0.284 14 L C 0.237 177.035 176.870 -0.120 0.000 1.065 14 L CA -0.899 53.874 54.840 -0.113 0.000 0.806 14 L CB 0.793 42.769 42.059 -0.139 0.000 1.175 14 L HN 0.111 nan 8.230 nan 0.000 0.431 15 D N 1.066 121.419 120.400 -0.079 0.000 2.339 15 D HA 0.019 4.659 4.640 0.000 0.000 0.245 15 D C 0.872 177.131 176.300 -0.068 0.000 1.115 15 D CA -0.584 53.377 54.000 -0.065 0.000 0.917 15 D CB 0.793 41.569 40.800 -0.041 0.000 1.192 15 D HN 0.451 nan 8.370 nan 0.000 0.428 16 Q N 1.639 121.406 119.800 -0.055 0.000 2.231 16 Q HA -0.340 4.000 4.340 0.000 0.000 0.217 16 Q C 1.432 177.412 176.000 -0.034 0.000 1.013 16 Q CA 2.690 58.468 55.803 -0.042 0.000 0.917 16 Q CB -0.730 27.995 28.738 -0.021 0.000 0.968 16 Q HN 0.580 nan 8.270 nan 0.000 0.414 17 S N -0.222 115.461 115.700 -0.029 0.000 2.336 17 S HA -0.169 4.301 4.470 0.000 0.000 0.214 17 S C 1.824 176.410 174.600 -0.023 0.000 1.032 17 S CA 1.190 59.378 58.200 -0.020 0.000 1.001 17 S CB -0.481 62.710 63.200 -0.016 0.000 0.953 17 S HN 0.542 nan 8.310 nan 0.000 0.430 18 Q N 0.943 120.724 119.800 -0.031 0.000 2.096 18 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 18 Q C 2.290 178.267 176.000 -0.038 0.000 0.993 18 Q CA 1.662 57.446 55.803 -0.031 0.000 0.862 18 Q CB -0.559 28.156 28.738 -0.039 0.000 0.915 18 Q HN 0.462 nan 8.270 nan 0.000 0.416 19 L N 0.216 121.397 121.223 -0.070 0.000 1.990 19 L HA -0.232 4.108 4.340 0.000 0.000 0.213 19 L C 2.224 179.079 176.870 -0.026 0.000 1.072 19 L CA 1.715 56.496 54.840 -0.098 0.000 0.755 19 L CB -0.404 41.529 42.059 -0.209 0.000 0.889 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 A N -0.609 122.204 122.820 -0.012 0.000 2.121 20 A HA -0.155 4.165 4.320 0.000 0.000 0.218 20 A C 2.057 179.657 177.584 0.027 0.000 1.154 20 A CA 1.409 53.460 52.037 0.024 0.000 0.679 20 A CB -0.643 18.368 19.000 0.018 0.000 0.795 20 A HN 0.570 nan 8.150 nan 0.000 0.458 21 L N -0.601 120.630 121.223 0.012 0.000 2.072 21 L HA -0.044 4.296 4.340 0.000 0.000 0.205 21 L C 1.959 178.845 176.870 0.027 0.000 1.079 21 L CA 2.144 56.993 54.840 0.015 0.000 0.752 21 L CB -0.520 41.541 42.059 0.004 0.000 0.906 21 L HN 0.262 nan 8.230 nan 0.000 0.436 22 E N 0.579 120.797 120.200 0.029 0.000 2.077 22 E HA -0.210 4.140 4.350 0.000 0.000 0.193 22 E C 2.119 178.764 176.600 0.076 0.000 0.989 22 E CA 1.249 57.675 56.400 0.044 0.000 0.800 22 E CB -0.265 29.458 29.700 0.038 0.000 0.746 22 E HN 0.596 nan 8.360 nan 0.000 0.452 23 K N 0.718 121.175 120.400 0.095 0.000 2.211 23 K HA -0.187 4.133 4.320 0.000 0.000 0.204 23 K C 2.038 178.690 176.600 0.087 0.000 1.047 23 K CA 1.148 57.514 56.287 0.132 0.000 0.935 23 K CB 0.018 32.601 32.500 0.139 0.000 0.728 23 K HN 0.011 nan 8.250 nan 0.000 0.452 24 E N 1.888 122.123 120.200 0.058 0.000 2.001 24 E HA -0.148 4.202 4.350 0.000 0.000 0.193 24 E C 1.747 178.373 176.600 0.043 0.000 0.994 24 E CA 1.392 57.816 56.400 0.039 0.000 0.815 24 E CB -0.371 29.345 29.700 0.027 0.000 0.770 24 E HN 0.215 nan 8.360 nan 0.000 0.453 25 I N 0.619 121.216 120.570 0.045 0.000 2.248 25 I HA -0.276 3.894 4.170 0.000 0.000 0.248 25 I C 2.505 178.663 176.117 0.069 0.000 1.107 25 I CA 1.102 62.431 61.300 0.049 0.000 1.373 25 I CB -0.439 37.586 38.000 0.043 0.000 1.055 25 I HN 0.196 nan 8.210 nan 0.000 0.418 26 I N 0.174 120.797 120.570 0.089 0.000 2.072 26 I HA -0.283 3.887 4.170 0.000 0.000 0.235 26 I C 2.772 178.959 176.117 0.116 0.000 1.058 26 I CA 1.295 62.673 61.300 0.129 0.000 1.320 26 I CB -0.538 37.583 38.000 0.202 0.000 1.047 26 I HN 0.268 nan 8.210 nan 0.000 0.397 27 Q N 0.384 120.231 119.800 0.078 0.000 2.156 27 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 27 Q C 2.162 178.172 176.000 0.016 0.000 0.995 27 Q CA 1.727 57.528 55.803 -0.003 0.000 0.877 27 Q CB -0.564 28.154 28.738 -0.033 0.000 0.920 27 Q HN 0.453 nan 8.270 nan 0.000 0.416 28 R N -0.109 120.411 120.500 0.033 0.000 2.126 28 R HA -0.152 4.188 4.340 0.000 0.000 0.224 28 R C 2.246 178.579 176.300 0.054 0.000 1.128 28 R CA 1.541 57.660 56.100 0.031 0.000 0.895 28 R CB -0.463 29.855 30.300 0.030 0.000 0.817 28 R HN 0.236 nan 8.270 nan 0.000 0.435 29 A N 1.236 124.109 122.820 0.088 0.000 1.915 29 A HA -0.256 4.064 4.320 0.000 0.000 0.220 29 A C 2.307 180.018 177.584 0.211 0.000 1.198 29 A CA 2.063 54.200 52.037 0.166 0.000 0.647 29 A CB -1.018 18.091 19.000 0.183 0.000 0.825 29 A HN 0.441 nan 8.150 nan 0.000 0.456 30 L N -1.123 120.186 121.223 0.143 0.000 2.010 30 L HA -0.310 4.030 4.340 0.000 0.000 0.219 30 L C 2.775 179.716 176.870 0.117 0.000 1.077 30 L CA 2.327 57.241 54.840 0.124 0.000 0.773 30 L CB -0.541 41.564 42.059 0.077 0.000 0.892 30 L HN 0.644 nan 8.230 nan 0.000 0.436 31 E N 0.306 120.546 120.200 0.067 0.000 2.047 31 E HA -0.220 4.130 4.350 0.000 0.000 0.191 31 E C 1.843 178.461 176.600 0.030 0.000 0.987 31 E CA 1.399 57.823 56.400 0.039 0.000 0.799 31 E CB -0.086 29.620 29.700 0.009 0.000 0.752 31 E HN 0.557 nan 8.360 nan 0.000 0.449 32 N N -1.061 117.645 118.700 0.011 0.000 2.405 32 N HA -0.200 4.540 4.740 0.000 0.000 0.189 32 N C 0.907 176.283 175.510 -0.223 0.000 1.021 32 N CA 0.977 53.966 53.050 -0.101 0.000 0.891 32 N CB -0.047 38.365 38.487 -0.126 0.000 0.955 32 N HN 0.274 nan 8.380 nan 0.000 0.443 33 Y N -1.264 119.037 120.300 0.002 0.000 2.442 33 Y HA 0.264 4.814 4.550 0.000 0.000 0.250 33 Y C 1.519 177.424 175.900 0.009 0.000 1.113 33 Y CA 0.086 58.188 58.100 0.003 0.000 1.273 33 Y CB 1.360 39.819 38.460 -0.002 0.000 1.138 33 Y HN 0.037 nan 8.280 nan 0.000 0.522 34 G N 0.219 109.093 108.800 0.124 0.000 2.143 34 G HA2 -0.105 3.855 3.960 0.000 0.000 0.175 34 G HA3 -0.105 3.855 3.960 0.000 0.000 0.175 34 G C -0.074 174.878 174.900 0.088 0.000 1.004 34 G CA -0.262 44.890 45.100 0.086 0.000 0.671 34 G HN 0.468 nan 8.290 nan 0.000 0.512 35 A N 0.763 123.639 122.820 0.094 0.000 2.376 35 A HA 0.676 4.996 4.320 0.000 0.000 0.298 35 A C 0.720 178.327 177.584 0.039 0.000 1.271 35 A CA 0.038 52.120 52.037 0.075 0.000 0.926 35 A CB 0.124 19.171 19.000 0.078 0.000 1.141 35 A HN 0.628 nan 8.150 nan 0.000 0.539 36 R N 3.885 124.405 120.500 0.033 0.000 2.235 36 R HA 0.350 4.690 4.340 0.000 0.000 0.338 36 R C -0.923 175.376 176.300 -0.001 0.000 1.087 36 R CA -0.413 55.694 56.100 0.011 0.000 0.948 36 R CB 0.149 30.457 30.300 0.013 0.000 1.099 36 R HN 0.463 nan 8.270 nan 0.000 0.483 37 V N 5.699 125.598 119.914 -0.024 0.000 2.441 37 V HA -0.061 4.059 4.120 0.000 0.000 0.279 37 V C 1.080 177.162 176.094 -0.020 0.000 0.990 37 V CA 0.749 63.022 62.300 -0.045 0.000 1.116 37 V CB 0.489 32.249 31.823 -0.105 0.000 0.977 37 V HN 0.874 nan 8.190 nan 0.000 0.470 38 E N 4.242 124.439 120.200 -0.004 0.000 2.478 38 E HA 0.110 4.460 4.350 0.000 0.000 0.194 38 E C 0.494 177.123 176.600 0.048 0.000 1.045 38 E CA 0.216 56.627 56.400 0.018 0.000 0.868 38 E CB 0.303 30.016 29.700 0.021 0.000 0.885 38 E HN 0.907 nan 8.360 nan 0.000 0.505 39 K N -2.009 118.425 120.400 0.056 0.000 3.817 39 K HA 0.218 4.538 4.320 0.000 0.000 0.456 39 K C -1.757 174.961 176.600 0.198 0.000 1.101 39 K CA -0.640 55.718 56.287 0.119 0.000 0.903 39 K CB 0.628 33.227 32.500 0.166 0.000 1.463 39 K HN -0.061 nan 8.250 nan 0.000 0.550 40 V N -0.278 119.797 119.914 0.269 0.000 3.147 40 V HA 0.709 4.829 4.120 0.000 0.000 0.306 40 V C -1.926 174.412 176.094 0.407 0.000 1.209 40 V CA -0.221 62.333 62.300 0.423 0.000 1.023 40 V CB 2.303 34.308 31.823 0.302 0.000 1.059 40 V HN 0.879 nan 8.190 nan 0.000 0.435 41 E N 2.866 123.368 120.200 0.504 0.000 2.278 41 E HA 0.443 4.793 4.350 0.000 0.000 0.272 41 E C -1.503 175.230 176.600 0.221 0.000 0.890 41 E CA -0.403 56.134 56.400 0.228 0.000 0.770 41 E CB 2.451 32.131 29.700 -0.033 0.000 1.212 41 E HN 0.771 nan 8.360 nan 0.000 0.415 42 E N 4.752 125.021 120.200 0.116 0.000 2.593 42 E HA 0.118 4.468 4.350 0.000 0.000 0.232 42 E C 0.427 177.010 176.600 -0.029 0.000 1.026 42 E CA -0.230 56.209 56.400 0.064 0.000 0.772 42 E CB 0.411 30.180 29.700 0.116 0.000 1.310 42 E HN 0.421 nan 8.360 nan 0.000 0.413 43 L N 2.539 123.716 121.223 -0.076 0.000 2.275 43 L HA 0.060 4.400 4.340 0.000 0.000 0.215 43 L C 1.523 178.317 176.870 -0.127 0.000 1.119 43 L CA 1.923 56.701 54.840 -0.104 0.000 0.790 43 L CB -1.975 39.994 42.059 -0.150 0.000 0.919 43 L HN 0.835 nan 8.230 nan 0.000 0.443 44 G N 0.086 108.698 108.800 -0.315 0.000 2.536 44 G HA2 -0.307 3.653 3.960 0.000 0.000 0.277 44 G HA3 -0.307 3.653 3.960 0.000 0.000 0.277 44 G C 0.123 174.900 174.900 -0.205 0.000 1.155 44 G CA -0.063 44.691 45.100 -0.576 0.000 0.960 44 G HN 0.161 nan 8.290 nan 0.000 0.544 45 L N 1.596 122.904 121.223 0.141 0.000 2.371 45 L HA 0.652 4.992 4.340 0.000 0.000 0.272 45 L C 0.911 177.859 176.870 0.129 0.000 1.124 45 L CA -0.188 54.781 54.840 0.215 0.000 0.816 45 L CB 0.992 43.176 42.059 0.208 0.000 1.129 45 L HN 0.607 nan 8.230 nan 0.000 0.448 46 R N 2.405 123.013 120.500 0.179 0.000 2.643 46 R HA 0.389 4.729 4.340 0.000 0.000 0.269 46 R C -1.187 175.171 176.300 0.097 0.000 1.037 46 R CA -1.200 54.939 56.100 0.065 0.000 0.894 46 R CB 2.080 32.297 30.300 -0.138 0.000 1.238 46 R HN 0.436 nan 8.270 nan 0.000 0.459 47 R N 2.560 123.076 120.500 0.026 0.000 2.291 47 R HA 0.226 4.566 4.340 0.000 0.000 0.333 47 R C 0.176 176.484 176.300 0.013 0.000 1.082 47 R CA -0.188 55.926 56.100 0.023 0.000 0.948 47 R CB -0.385 29.919 30.300 0.005 0.000 1.009 47 R HN 0.454 nan 8.270 nan 0.000 0.460 48 L N 1.761 122.995 121.223 0.019 0.000 2.461 48 L HA 0.032 4.372 4.340 0.000 0.000 0.272 48 L C 1.732 178.565 176.870 -0.062 0.000 1.197 48 L CA -0.081 54.734 54.840 -0.042 0.000 0.836 48 L CB 0.581 42.558 42.059 -0.136 0.000 1.105 48 L HN 0.630 nan 8.230 nan 0.000 0.477 49 A N 3.489 126.274 122.820 -0.057 0.000 1.933 49 A HA -0.116 4.204 4.320 0.000 0.000 0.218 49 A C 0.425 178.094 177.584 0.141 0.000 1.175 49 A CA 1.468 53.548 52.037 0.071 0.000 0.628 49 A CB -0.350 18.764 19.000 0.190 0.000 0.814 49 A HN 0.724 nan 8.150 nan 0.000 0.444 50 Y N -3.299 117.024 120.300 0.038 0.000 2.588 50 Y HA 0.693 5.243 4.550 0.000 0.000 0.343 50 Y C -3.141 172.779 175.900 0.034 0.000 1.065 50 Y CA -3.830 54.287 58.100 0.029 0.000 1.038 50 Y CB 0.430 38.904 38.460 0.023 0.000 1.297 50 Y HN -0.112 nan 8.280 nan 0.000 0.467 51 P HA 0.225 nan 4.420 nan 0.000 0.268 51 P C -0.661 176.636 177.300 -0.005 0.000 1.204 51 P CA 0.423 63.522 63.100 -0.001 0.000 0.768 51 P CB 1.372 33.106 31.700 0.057 0.000 0.842 52 I N 2.446 122.967 120.570 -0.080 0.000 2.405 52 I HA 0.342 4.512 4.170 0.000 0.000 0.280 52 I C 0.346 176.452 176.117 -0.019 0.000 1.027 52 I CA -0.588 60.684 61.300 -0.046 0.000 1.161 52 I CB 0.832 38.755 38.000 -0.128 0.000 1.300 52 I HN 0.556 nan 8.210 nan 0.000 0.463 53 A N 5.954 128.784 122.820 0.016 0.000 2.839 53 A HA -0.184 4.136 4.320 0.000 0.000 0.290 53 A C 1.240 178.827 177.584 0.006 0.000 1.436 53 A CA 0.778 52.819 52.037 0.008 0.000 0.731 53 A CB -1.338 17.657 19.000 -0.008 0.000 1.068 53 A HN 0.829 nan 8.150 nan 0.000 0.457 54 K N -1.368 119.042 120.400 0.018 0.000 3.599 54 K HA -0.250 4.070 4.320 0.000 0.000 0.317 54 K C 0.070 176.675 176.600 0.008 0.000 0.781 54 K CA 1.818 58.114 56.287 0.016 0.000 1.375 54 K CB -1.930 30.577 32.500 0.011 0.000 1.412 54 K HN 1.030 nan 8.250 nan 0.000 0.455 55 D N 2.953 123.351 120.400 -0.003 0.000 2.401 55 D HA 0.049 4.689 4.640 0.000 0.000 0.254 55 D C -1.481 174.810 176.300 -0.016 0.000 1.192 55 D CA -1.098 52.896 54.000 -0.010 0.000 0.885 55 D CB 0.855 41.643 40.800 -0.020 0.000 1.147 55 D HN 0.116 nan 8.370 nan 0.000 0.478 56 P HA 0.084 nan 4.420 nan 0.000 0.258 56 P C -0.483 176.816 177.300 -0.002 0.000 1.416 56 P CA 0.199 63.295 63.100 -0.007 0.000 0.927 56 P CB 0.607 32.311 31.700 0.007 0.000 1.444 57 Q N -1.164 118.638 119.800 0.003 0.000 2.626 57 Q HA 0.739 5.079 4.340 0.000 0.000 0.300 57 Q C -0.630 175.390 176.000 0.034 0.000 0.988 57 Q CA -1.003 54.824 55.803 0.040 0.000 0.761 57 Q CB 2.230 31.000 28.738 0.053 0.000 1.494 57 Q HN 0.008 nan 8.270 nan 0.000 0.439 58 G N -0.066 108.796 108.800 0.103 0.000 2.720 58 G HA2 0.459 4.419 3.960 0.000 0.000 0.295 58 G HA3 0.459 4.419 3.960 0.000 0.000 0.295 58 G C -2.466 172.494 174.900 0.100 0.000 1.437 58 G CA -0.381 44.712 45.100 -0.011 0.000 0.886 58 G HN 0.385 nan 8.290 nan 0.000 0.509 59 Y N 1.412 121.613 120.300 -0.164 0.000 2.417 59 Y HA 0.665 5.215 4.550 0.000 0.000 0.336 59 Y C -0.962 174.861 175.900 -0.129 0.000 0.961 59 Y CA -1.508 56.573 58.100 -0.032 0.000 1.215 59 Y CB 0.540 38.982 38.460 -0.029 0.000 1.120 59 Y HN 0.309 nan 8.280 nan 0.000 0.499 60 F N 6.202 125.932 119.950 -0.365 0.000 2.408 60 F HA 0.499 5.026 4.527 0.000 0.000 0.344 60 F C -0.395 175.233 175.800 -0.287 0.000 1.112 60 F CA -0.570 57.283 58.000 -0.246 0.000 1.096 60 F CB 0.785 39.692 39.000 -0.155 0.000 1.129 60 F HN 0.249 nan 8.300 nan 0.000 0.486 61 L N 1.991 123.199 121.223 -0.025 0.000 2.330 61 L HA 0.531 4.871 4.340 0.000 0.000 0.271 61 L C -1.466 175.375 176.870 -0.049 0.000 1.013 61 L CA -0.841 53.945 54.840 -0.090 0.000 0.816 61 L CB 2.334 44.247 42.059 -0.242 0.000 1.287 61 L HN 0.760 nan 8.230 nan 0.000 0.435 62 W N 2.615 123.739 121.300 -0.293 0.000 3.089 62 W HA 0.480 5.140 4.660 0.000 0.000 0.333 62 W C -1.907 174.630 176.519 0.029 0.000 1.053 62 W CA -0.418 56.822 57.345 -0.176 0.000 1.257 62 W CB 0.944 30.385 29.460 -0.033 0.000 1.281 62 W HN 0.157 nan 8.180 nan 0.000 0.427 63 Y N 3.257 123.286 120.300 -0.451 0.000 2.446 63 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 63 Y C -0.180 175.231 175.900 -0.816 0.000 0.984 63 Y CA -1.885 55.947 58.100 -0.446 0.000 1.058 63 Y CB 1.954 40.302 38.460 -0.187 0.000 1.220 63 Y HN 0.435 nan 8.280 nan 0.000 0.455 64 Q N 3.227 122.737 119.800 -0.484 0.000 2.394 64 Q HA 0.656 4.996 4.340 0.000 0.000 0.259 64 Q C -1.282 174.650 176.000 -0.112 0.000 1.021 64 Q CA -0.656 54.914 55.803 -0.389 0.000 0.805 64 Q CB 1.286 29.851 28.738 -0.289 0.000 1.226 64 Q HN 0.739 nan 8.270 nan 0.000 0.476 65 V N 0.841 120.727 119.914 -0.047 0.000 3.369 65 V HA 0.668 4.788 4.120 0.000 0.000 0.301 65 V C -0.886 175.222 176.094 0.024 0.000 1.184 65 V CA -0.657 61.651 62.300 0.013 0.000 1.013 65 V CB 1.871 33.726 31.823 0.054 0.000 1.230 65 V HN 0.912 nan 8.190 nan 0.000 0.464 66 E N 1.374 121.596 120.200 0.036 0.000 2.302 66 E HA 0.630 4.980 4.350 0.000 0.000 0.263 66 E C -1.056 175.581 176.600 0.062 0.000 0.897 66 E CA -0.680 55.728 56.400 0.013 0.000 0.809 66 E CB 1.542 31.238 29.700 -0.006 0.000 1.270 66 E HN 0.953 nan 8.360 nan 0.000 0.410 67 M N 1.449 121.121 119.600 0.120 0.000 2.622 67 M HA 0.621 5.101 4.480 0.000 0.000 0.276 67 M C -2.847 173.557 176.300 0.174 0.000 1.265 67 M CA -2.386 53.002 55.300 0.147 0.000 0.850 67 M CB 2.245 34.947 32.600 0.169 0.000 1.720 67 M HN -0.002 nan 8.290 nan 0.000 0.465 68 P HA 0.106 nan 4.420 nan 0.000 0.264 68 P C -0.568 176.824 177.300 0.153 0.000 1.229 68 P CA 0.220 63.389 63.100 0.116 0.000 0.780 68 P CB 0.455 32.207 31.700 0.085 0.000 0.808 69 E N 2.871 123.189 120.200 0.195 0.000 2.147 69 E HA -0.282 4.068 4.350 0.000 0.000 0.199 69 E C 1.290 177.947 176.600 0.094 0.000 1.005 69 E CA 1.668 58.206 56.400 0.229 0.000 0.810 69 E CB -0.991 28.852 29.700 0.238 0.000 0.736 69 E HN 0.536 nan 8.360 nan 0.000 0.460 70 D N 0.540 120.984 120.400 0.074 0.000 2.403 70 D HA -0.191 4.449 4.640 0.000 0.000 0.227 70 D C 1.041 177.363 176.300 0.036 0.000 0.995 70 D CA 0.637 54.664 54.000 0.046 0.000 0.928 70 D CB -0.012 40.816 40.800 0.046 0.000 0.887 70 D HN 0.232 nan 8.370 nan 0.000 0.529 71 R N -0.319 120.201 120.500 0.033 0.000 2.531 71 R HA 0.161 4.501 4.340 0.000 0.000 0.316 71 R C 1.983 178.227 176.300 -0.092 0.000 0.955 71 R CA -0.036 56.080 56.100 0.025 0.000 1.120 71 R CB 0.656 31.038 30.300 0.136 0.000 1.361 71 R HN 0.025 nan 8.270 nan 0.000 0.534 72 V N 2.121 121.951 119.914 -0.140 0.000 2.250 72 V HA -0.355 3.765 4.120 0.000 0.000 0.250 72 V C 2.035 177.963 176.094 -0.276 0.000 1.060 72 V CA 2.013 64.140 62.300 -0.289 0.000 1.030 72 V CB -0.511 31.014 31.823 -0.496 0.000 0.643 72 V HN 0.387 nan 8.190 nan 0.000 0.445 73 N N 0.275 118.854 118.700 -0.203 0.000 2.149 73 N HA -0.188 4.552 4.740 0.000 0.000 0.188 73 N C 1.521 176.913 175.510 -0.197 0.000 1.019 73 N CA 1.890 54.837 53.050 -0.171 0.000 0.857 73 N CB -0.329 38.093 38.487 -0.108 0.000 0.997 73 N HN 0.603 nan 8.380 nan 0.000 0.426 74 D N 1.707 121.976 120.400 -0.217 0.000 2.097 74 D HA -0.124 4.516 4.640 0.000 0.000 0.197 74 D C 2.062 177.992 176.300 -0.617 0.000 0.984 74 D CA 0.167 54.003 54.000 -0.274 0.000 0.826 74 D CB -0.602 40.132 40.800 -0.110 0.000 0.973 74 D HN 0.139 nan 8.370 nan 0.000 0.460 75 L N 1.121 121.794 121.223 -0.917 0.000 2.137 75 L HA -0.193 4.147 4.340 0.000 0.000 0.213 75 L C 1.854 178.438 176.870 -0.476 0.000 1.085 75 L CA 1.960 56.187 54.840 -1.021 0.000 0.760 75 L CB -0.733 40.987 42.059 -0.566 0.000 0.893 75 L HN -0.055 nan 8.230 nan 0.000 0.434 76 A N -0.447 122.175 122.820 -0.330 0.000 2.095 76 A HA -0.041 4.279 4.320 0.000 0.000 0.212 76 A C 2.209 179.702 177.584 -0.151 0.000 1.162 76 A CA 0.339 52.256 52.037 -0.201 0.000 0.753 76 A CB -0.248 18.649 19.000 -0.171 0.000 0.840 76 A HN 0.445 nan 8.150 nan 0.000 0.468 77 R N -0.152 120.252 120.500 -0.159 0.000 2.073 77 R HA -0.165 4.175 4.340 0.000 0.000 0.234 77 R C 2.155 178.415 176.300 -0.067 0.000 1.134 77 R CA 1.608 57.654 56.100 -0.091 0.000 0.952 77 R CB -0.284 29.974 30.300 -0.070 0.000 0.850 77 R HN 0.550 nan 8.270 nan 0.000 0.433 78 E N 1.271 121.418 120.200 -0.087 0.000 2.033 78 E HA -0.171 4.179 4.350 0.000 0.000 0.199 78 E C 1.904 178.499 176.600 -0.009 0.000 1.011 78 E CA 1.432 57.828 56.400 -0.006 0.000 0.815 78 E CB -0.284 29.449 29.700 0.056 0.000 0.755 78 E HN 0.224 nan 8.360 nan 0.000 0.451 79 L N -0.036 121.160 121.223 -0.046 0.000 2.042 79 L HA -0.188 4.152 4.340 0.000 0.000 0.210 79 L C 2.629 179.483 176.870 -0.027 0.000 1.076 79 L CA 1.750 56.574 54.840 -0.027 0.000 0.749 79 L CB -0.570 41.459 42.059 -0.049 0.000 0.893 79 L HN 0.156 nan 8.230 nan 0.000 0.432 80 R N 0.089 120.564 120.500 -0.040 0.000 2.148 80 R HA -0.092 4.248 4.340 0.000 0.000 0.227 80 R C 2.226 178.515 176.300 -0.019 0.000 1.103 80 R CA 0.929 57.009 56.100 -0.033 0.000 0.983 80 R CB -0.381 29.896 30.300 -0.038 0.000 0.874 80 R HN 0.359 nan 8.270 nan 0.000 0.451 81 I N 1.046 121.610 120.570 -0.011 0.000 2.145 81 I HA -0.276 3.894 4.170 0.000 0.000 0.244 81 I C 0.920 177.037 176.117 0.000 0.000 1.075 81 I CA 1.134 62.433 61.300 -0.001 0.000 1.332 81 I CB -0.313 37.694 38.000 0.011 0.000 1.033 81 I HN 0.069 nan 8.210 nan 0.000 0.410 82 R N 2.035 122.537 120.500 0.002 0.000 2.585 82 R HA -0.073 4.267 4.340 0.000 0.000 0.275 82 R C 0.562 176.858 176.300 -0.006 0.000 1.018 82 R CA 0.258 56.359 56.100 0.002 0.000 1.072 82 R CB 0.089 30.393 30.300 0.006 0.000 0.953 82 R HN 0.234 nan 8.270 nan 0.000 0.419 83 D N 1.161 121.557 120.400 -0.006 0.000 2.183 83 D HA -0.081 4.559 4.640 0.000 0.000 0.203 83 D C 1.086 177.377 176.300 -0.015 0.000 0.969 83 D CA 1.032 55.026 54.000 -0.010 0.000 0.842 83 D CB 0.105 40.900 40.800 -0.008 0.000 0.957 83 D HN 0.445 nan 8.370 nan 0.000 0.484 84 N N 0.192 118.883 118.700 -0.015 0.000 2.457 84 N HA -0.028 4.712 4.740 0.000 0.000 0.180 84 N C -0.022 175.473 175.510 -0.026 0.000 1.050 84 N CA 0.150 53.188 53.050 -0.021 0.000 0.906 84 N CB 0.866 39.342 38.487 -0.018 0.000 0.968 84 N HN 0.035 nan 8.380 nan 0.000 0.445 85 V N 3.467 123.367 119.914 -0.024 0.000 2.387 85 V HA 0.099 4.219 4.120 0.000 0.000 0.260 85 V C 1.338 177.405 176.094 -0.045 0.000 1.054 85 V CA -0.022 62.256 62.300 -0.036 0.000 0.967 85 V CB 0.665 32.472 31.823 -0.027 0.000 1.036 85 V HN 0.288 nan 8.190 nan 0.000 0.481 86 R N 3.462 123.923 120.500 -0.066 0.000 2.397 86 R HA 0.419 4.759 4.340 0.000 0.000 0.241 86 R C 0.213 176.472 176.300 -0.068 0.000 0.914 86 R CA -0.459 55.604 56.100 -0.061 0.000 1.071 86 R CB 0.746 31.006 30.300 -0.065 0.000 1.116 86 R HN 0.370 nan 8.270 nan 0.000 0.524 87 R N 0.990 121.437 120.500 -0.088 0.000 2.522 87 R HA 0.382 4.722 4.340 0.000 0.000 0.273 87 R C -1.808 174.446 176.300 -0.077 0.000 1.133 87 R CA -0.590 55.463 56.100 -0.077 0.000 0.969 87 R CB 2.551 32.788 30.300 -0.104 0.000 1.235 87 R HN -0.073 nan 8.270 nan 0.000 0.433 88 V N 3.908 123.790 119.914 -0.054 0.000 2.709 88 V HA 0.641 4.761 4.120 0.000 0.000 0.308 88 V C -0.388 175.678 176.094 -0.047 0.000 1.062 88 V CA -0.739 61.523 62.300 -0.062 0.000 0.901 88 V CB 2.407 34.188 31.823 -0.070 0.000 1.003 88 V HN 0.769 nan 8.190 nan 0.000 0.425 89 M N 5.249 124.819 119.600 -0.050 0.000 2.265 89 M HA 0.529 5.009 4.480 0.000 0.000 0.251 89 M C -2.166 174.102 176.300 -0.053 0.000 1.005 89 M CA -0.273 55.007 55.300 -0.034 0.000 0.998 89 M CB 1.666 34.273 32.600 0.011 0.000 2.070 89 M HN 0.406 nan 8.290 nan 0.000 0.476 90 V N 5.260 125.126 119.914 -0.081 0.000 2.383 90 V HA 0.585 4.705 4.120 0.000 0.000 0.275 90 V C -0.387 175.680 176.094 -0.045 0.000 1.036 90 V CA -0.556 61.681 62.300 -0.104 0.000 0.889 90 V CB 1.435 33.132 31.823 -0.210 0.000 0.985 90 V HN 0.645 nan 8.190 nan 0.000 0.459 91 V N 4.907 124.838 119.914 0.029 0.000 2.604 91 V HA 0.400 4.520 4.120 0.000 0.000 0.305 91 V C 0.216 176.439 176.094 0.214 0.000 1.043 91 V CA -1.187 61.172 62.300 0.098 0.000 0.888 91 V CB 2.116 33.995 31.823 0.094 0.000 0.995 91 V HN 0.760 nan 8.190 nan 0.000 0.429 92 K N 2.199 122.742 120.400 0.238 0.000 2.412 92 K HA 0.261 4.581 4.320 0.000 0.000 0.281 92 K C 0.286 176.947 176.600 0.102 0.000 1.027 92 K CA -0.025 56.395 56.287 0.221 0.000 0.989 92 K CB 0.717 33.306 32.500 0.148 0.000 0.935 92 K HN 0.731 nan 8.250 nan 0.000 0.475 93 S N 2.723 118.445 115.700 0.036 0.000 2.579 93 S HA 0.087 4.557 4.470 0.000 0.000 0.275 93 S C -0.074 174.551 174.600 0.042 0.000 1.345 93 S CA -0.402 57.827 58.200 0.049 0.000 1.031 93 S CB 0.761 63.972 63.200 0.019 0.000 0.892 93 S HN 0.423 nan 8.310 nan 0.000 0.529 94 Q N 0.557 120.397 119.800 0.066 0.000 2.418 94 Q HA 0.352 4.692 4.340 0.000 0.000 0.282 94 Q C -1.500 174.544 176.000 0.072 0.000 1.044 94 Q CA -1.016 54.825 55.803 0.063 0.000 0.813 94 Q CB 1.366 30.147 28.738 0.072 0.000 1.428 94 Q HN 0.446 nan 8.270 nan 0.000 0.402 95 E N 2.926 123.166 120.200 0.067 0.000 2.414 95 E HA 0.079 4.429 4.350 0.000 0.000 0.263 95 E C -2.134 174.519 176.600 0.088 0.000 1.000 95 E CA -1.050 55.388 56.400 0.063 0.000 0.914 95 E CB -0.069 29.661 29.700 0.049 0.000 0.948 95 E HN 0.226 nan 8.360 nan 0.000 0.444 96 P HA 0.004 nan 4.420 nan 0.000 0.268 96 P C -0.843 176.515 177.300 0.096 0.000 1.282 96 P CA -0.114 63.036 63.100 0.084 0.000 0.880 96 P CB -0.168 31.561 31.700 0.048 0.000 0.971 97 F N 5.072 125.029 119.950 0.011 0.000 2.490 97 F HA 0.088 4.615 4.527 0.000 0.000 0.357 97 F C 0.511 176.314 175.800 0.004 0.000 1.166 97 F CA -0.253 57.751 58.000 0.007 0.000 1.116 97 F CB 0.124 39.129 39.000 0.009 0.000 1.171 97 F HN 0.184 nan 8.300 nan 0.000 0.576 98 L N 5.530 126.662 121.223 -0.151 0.000 2.505 98 L HA 0.784 5.124 4.340 0.000 0.000 0.226 98 L C 0.263 177.117 176.870 -0.027 0.000 1.211 98 L CA -0.699 54.108 54.840 -0.055 0.000 0.828 98 L CB 0.332 42.331 42.059 -0.099 0.000 1.331 98 L HN 0.693 nan 8.230 nan 0.000 0.513 99 A N -0.588 122.239 122.820 0.013 0.000 2.522 99 A HA 0.314 4.634 4.320 0.000 0.000 0.294 99 A C -0.142 177.457 177.584 0.026 0.000 1.001 99 A CA -0.366 51.702 52.037 0.051 0.000 0.642 99 A CB 0.761 19.853 19.000 0.154 0.000 1.326 99 A HN 0.677 nan 8.150 nan 0.000 0.435 100 N N -1.803 116.912 118.700 0.025 0.000 2.753 100 N HA -0.188 4.552 4.740 0.000 0.000 0.251 100 N C 0.212 175.721 175.510 -0.001 0.000 1.097 100 N CA 1.623 54.680 53.050 0.013 0.000 0.786 100 N CB -1.003 37.494 38.487 0.016 0.000 1.137 100 N HN 1.785 nan 8.380 nan 0.000 0.566 101 A N 0.000 122.813 122.820 -0.012 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 101 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486