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 2pei_1_I DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAXX LENKELVLRI LTVRENLAEG VLEFLPEXVL SQIKQSNGNH DATA SEQUENCE RRSLLER 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.391 176.600 -0.349 0.000 1.382 2 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 2 E CB 0.000 29.582 29.700 -0.196 0.000 0.812 3 F N 0.949 120.898 119.950 -0.002 0.000 2.622 3 F HA 0.506 5.033 4.527 0.000 0.000 0.338 3 F C 1.844 177.644 175.800 -0.001 0.000 1.334 3 F CA 0.193 58.191 58.000 -0.002 0.000 1.179 3 F CB 1.410 40.408 39.000 -0.003 0.000 1.471 3 F HN 0.272 nan 8.300 nan 0.000 0.576 4 K N 1.088 121.560 120.400 0.120 0.000 2.020 4 K HA -0.215 4.105 4.320 0.000 0.000 0.212 4 K C 1.963 178.610 176.600 0.078 0.000 1.050 4 K CA 2.037 58.370 56.287 0.077 0.000 0.929 4 K CB -0.481 32.042 32.500 0.039 0.000 0.714 4 K HN 0.428 nan 8.250 nan 0.000 0.443 5 K N 0.180 120.629 120.400 0.080 0.000 2.362 5 K HA -0.016 4.304 4.320 0.000 0.000 0.200 5 K C 1.937 178.568 176.600 0.051 0.000 1.046 5 K CA 1.143 57.464 56.287 0.057 0.000 0.952 5 K CB -0.158 32.373 32.500 0.052 0.000 0.753 5 K HN 0.234 nan 8.250 nan 0.000 0.466 6 V N 0.637 120.591 119.914 0.067 0.000 2.599 6 V HA -0.075 4.045 4.120 0.000 0.000 0.245 6 V C 2.266 178.379 176.094 0.032 0.000 1.046 6 V CA 1.417 63.734 62.300 0.028 0.000 1.065 6 V CB 0.119 31.933 31.823 -0.016 0.000 0.703 6 V HN 0.361 nan 8.190 nan 0.000 0.464 7 A N 0.623 123.480 122.820 0.060 0.000 1.902 7 A HA -0.207 4.113 4.320 0.000 0.000 0.217 7 A C 2.439 180.044 177.584 0.035 0.000 1.181 7 A CA 2.527 54.594 52.037 0.049 0.000 0.623 7 A CB -0.685 18.353 19.000 0.063 0.000 0.818 7 A HN 0.498 nan 8.150 nan 0.000 0.443 8 K N 0.146 120.567 120.400 0.035 0.000 1.991 8 K HA -0.188 4.132 4.320 0.000 0.000 0.212 8 K C 1.823 178.437 176.600 0.024 0.000 1.049 8 K CA 1.890 58.194 56.287 0.028 0.000 0.932 8 K CB -1.067 31.450 32.500 0.028 0.000 0.717 8 K HN 0.727 nan 8.250 nan 0.000 0.441 9 E N -0.269 119.943 120.200 0.020 0.000 2.160 9 E HA -0.120 4.230 4.350 0.000 0.000 0.195 9 E C 2.296 178.901 176.600 0.009 0.000 0.991 9 E CA 1.573 57.980 56.400 0.013 0.000 0.810 9 E CB -0.141 29.563 29.700 0.007 0.000 0.742 9 E HN 0.585 nan 8.360 nan 0.000 0.466 10 T N 0.319 114.877 114.554 0.007 0.000 2.857 10 T HA -0.044 4.306 4.350 0.000 0.000 0.266 10 T C 1.892 176.599 174.700 0.012 0.000 1.048 10 T CA 0.978 63.078 62.100 0.000 0.000 1.139 10 T CB -0.054 68.811 68.868 -0.006 0.000 0.874 10 T HN 0.225 nan 8.240 nan 0.000 0.455 11 A N 0.949 123.781 122.820 0.021 0.000 1.969 11 A HA 0.069 4.389 4.320 0.000 0.000 0.218 11 A C 2.193 179.798 177.584 0.034 0.000 1.169 11 A CA 0.925 52.979 52.037 0.028 0.000 0.635 11 A CB -0.611 18.406 19.000 0.028 0.000 0.810 11 A HN 0.521 nan 8.150 nan 0.000 0.445 12 I N -0.888 119.700 120.570 0.030 0.000 2.353 12 I HA -0.158 4.013 4.170 0.000 0.000 0.248 12 I C 2.441 178.582 176.117 0.040 0.000 1.119 12 I CA 1.471 62.791 61.300 0.034 0.000 1.417 12 I CB -0.507 37.510 38.000 0.028 0.000 1.078 12 I HN 0.225 nan 8.210 nan 0.000 0.421 13 T N 1.264 115.838 114.554 0.033 0.000 2.777 13 T HA -0.139 4.211 4.350 0.000 0.000 0.266 13 T C 1.875 176.623 174.700 0.080 0.000 1.040 13 T CA 1.114 63.238 62.100 0.040 0.000 1.141 13 T CB -0.192 68.680 68.868 0.007 0.000 0.868 13 T HN 0.080 nan 8.240 nan 0.000 0.444 14 L N 1.260 122.524 121.223 0.070 0.000 2.083 14 L HA -0.031 4.309 4.340 0.000 0.000 0.209 14 L C 2.571 179.522 176.870 0.134 0.000 1.083 14 L CA 1.670 56.575 54.840 0.108 0.000 0.752 14 L CB -0.835 41.266 42.059 0.070 0.000 0.899 14 L HN 0.290 nan 8.230 nan 0.000 0.433 15 Q N -1.820 118.033 119.800 0.089 0.000 2.124 15 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 15 Q C 2.336 178.380 176.000 0.072 0.000 0.977 15 Q CA 1.848 57.694 55.803 0.072 0.000 0.850 15 Q CB 0.001 28.770 28.738 0.053 0.000 0.901 15 Q HN 0.467 nan 8.270 nan 0.000 0.429 16 S N -0.872 114.877 115.700 0.082 0.000 2.371 16 S HA -0.136 4.334 4.470 0.000 0.000 0.224 16 S C 1.593 176.253 174.600 0.101 0.000 1.029 16 S CA 0.808 59.047 58.200 0.066 0.000 0.978 16 S CB -0.344 62.892 63.200 0.061 0.000 0.833 16 S HN 0.593 nan 8.310 nan 0.000 0.466 17 Y N 1.783 122.106 120.300 0.038 0.000 2.293 17 Y HA 0.087 4.637 4.550 -0.000 0.000 0.291 17 Y C 1.776 177.751 175.900 0.125 0.000 1.137 17 Y CA 1.230 59.383 58.100 0.088 0.000 1.202 17 Y CB -0.208 38.288 38.460 0.060 0.000 0.990 17 Y HN 0.209 nan 8.280 nan 0.000 0.537 18 L N -1.170 120.101 121.223 0.080 0.000 2.156 18 L HA -0.186 4.154 4.340 0.000 0.000 0.208 18 L C 2.242 179.072 176.870 -0.067 0.000 1.095 18 L CA 1.532 56.369 54.840 -0.006 0.000 0.770 18 L CB -0.748 41.343 42.059 0.054 0.000 0.914 18 L HN 0.156 nan 8.230 nan 0.000 0.439 19 T N -0.928 113.603 114.554 -0.038 0.000 2.684 19 T HA -0.278 4.072 4.350 0.000 0.000 0.267 19 T C 1.673 176.297 174.700 -0.127 0.000 1.036 19 T CA 1.752 63.812 62.100 -0.066 0.000 1.148 19 T CB -0.429 68.406 68.868 -0.054 0.000 0.863 19 T HN 0.366 nan 8.240 nan 0.000 0.436 20 Y N 2.003 122.147 120.300 -0.260 0.000 2.128 20 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 20 Y C 2.591 178.327 175.900 -0.273 0.000 1.154 20 Y CA 1.709 59.629 58.100 -0.301 0.000 1.149 20 Y CB -0.666 37.581 38.460 -0.355 0.000 0.976 20 Y HN 0.084 nan 8.280 nan 0.000 0.505 21 Q N 0.368 119.782 119.800 -0.643 0.000 2.224 21 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 21 Q C 2.262 178.049 176.000 -0.356 0.000 0.970 21 Q CA 1.473 56.903 55.803 -0.622 0.000 0.865 21 Q CB -0.464 28.021 28.738 -0.421 0.000 0.922 21 Q HN 0.607 nan 8.270 nan 0.000 0.445 22 A N -0.931 121.745 122.820 -0.241 0.000 1.897 22 A HA -0.091 4.229 4.320 0.000 0.000 0.215 22 A C 2.159 179.660 177.584 -0.137 0.000 1.181 22 A CA 1.377 53.329 52.037 -0.142 0.000 0.620 22 A CB -0.621 18.329 19.000 -0.082 0.000 0.821 22 A HN 0.250 nan 8.150 nan 0.000 0.443 23 V N 0.293 120.108 119.914 -0.165 0.000 2.343 23 V HA -0.256 3.864 4.120 0.000 0.000 0.247 23 V C 2.644 178.648 176.094 -0.150 0.000 1.051 23 V CA 2.260 64.496 62.300 -0.106 0.000 1.036 23 V CB -0.846 30.945 31.823 -0.053 0.000 0.654 23 V HN 0.707 nan 8.190 nan 0.000 0.451 24 R N 0.034 120.353 120.500 -0.303 0.000 2.081 24 R HA -0.141 4.199 4.340 0.000 0.000 0.235 24 R C 2.245 178.455 176.300 -0.150 0.000 1.131 24 R CA 1.659 57.600 56.100 -0.266 0.000 0.960 24 R CB -0.279 29.754 30.300 -0.444 0.000 0.856 24 R HN 0.461 nan 8.270 nan 0.000 0.436 25 L N 0.251 121.387 121.223 -0.145 0.000 2.027 25 L HA -0.151 4.189 4.340 0.000 0.000 0.206 25 L C 2.512 179.351 176.870 -0.052 0.000 1.074 25 L CA 1.209 55.998 54.840 -0.086 0.000 0.745 25 L CB -0.373 41.638 42.059 -0.080 0.000 0.898 25 L HN 0.251 nan 8.230 nan 0.000 0.433 26 I N -0.783 119.760 120.570 -0.045 0.000 2.315 26 I HA -0.282 3.888 4.170 0.000 0.000 0.248 26 I C 2.856 178.974 176.117 0.001 0.000 1.117 26 I CA 1.162 62.454 61.300 -0.014 0.000 1.404 26 I CB -0.181 37.819 38.000 0.000 0.000 1.071 26 I HN 0.228 nan 8.210 nan 0.000 0.419 27 S N 0.327 116.024 115.700 -0.005 0.000 2.368 27 S HA -0.259 4.211 4.470 0.000 0.000 0.225 27 S C 2.004 176.608 174.600 0.007 0.000 1.030 27 S CA 1.620 59.828 58.200 0.012 0.000 0.999 27 S CB -0.121 63.079 63.200 0.000 0.000 0.844 27 S HN 0.440 nan 8.310 nan 0.000 0.459 28 Q N 0.275 120.068 119.800 -0.011 0.000 2.050 28 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 28 Q C 2.541 178.540 176.000 -0.002 0.000 0.980 28 Q CA 1.867 57.665 55.803 -0.008 0.000 0.840 28 Q CB -0.224 28.503 28.738 -0.019 0.000 0.898 28 Q HN 0.652 nan 8.270 nan 0.000 0.424 29 Q N 0.300 120.097 119.800 -0.005 0.000 2.045 29 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 29 Q C 2.132 178.136 176.000 0.006 0.000 0.991 29 Q CA 1.373 57.175 55.803 -0.002 0.000 0.851 29 Q CB -0.214 28.521 28.738 -0.005 0.000 0.911 29 Q HN 0.382 nan 8.270 nan 0.000 0.418 30 L N 0.601 121.833 121.223 0.014 0.000 2.131 30 L HA -0.185 4.155 4.340 0.000 0.000 0.210 30 L C 2.647 179.532 176.870 0.025 0.000 1.092 30 L CA 1.235 56.090 54.840 0.024 0.000 0.759 30 L CB -0.622 41.465 42.059 0.047 0.000 0.903 30 L HN 0.334 nan 8.230 nan 0.000 0.435 31 S N -0.686 115.028 115.700 0.023 0.000 2.399 31 S HA -0.199 4.271 4.470 0.000 0.000 0.231 31 S C 1.690 176.299 174.600 0.015 0.000 1.022 31 S CA 1.102 59.316 58.200 0.022 0.000 0.983 31 S CB -0.238 62.974 63.200 0.020 0.000 0.803 31 S HN 0.474 nan 8.310 nan 0.000 0.480 32 E N 0.776 120.982 120.200 0.010 0.000 2.047 32 E HA -0.043 4.307 4.350 0.000 0.000 0.191 32 E C 1.746 178.349 176.600 0.005 0.000 0.987 32 E CA 1.681 58.084 56.400 0.006 0.000 0.799 32 E CB -0.125 29.576 29.700 0.002 0.000 0.752 32 E HN 0.620 nan 8.360 nan 0.000 0.449 33 T N -0.484 114.073 114.554 0.004 0.000 3.015 33 T HA 0.061 4.411 4.350 0.000 0.000 0.250 33 T C 0.528 175.228 174.700 0.000 0.000 1.057 33 T CA 0.141 62.241 62.100 0.001 0.000 1.066 33 T CB 0.299 69.166 68.868 -0.003 0.000 0.959 33 T HN -0.065 nan 8.240 nan 0.000 0.488 34 N N 0.892 119.596 118.700 0.006 0.000 2.805 34 N HA 0.166 4.906 4.740 0.000 0.000 0.216 34 N C -2.512 173.011 175.510 0.021 0.000 1.447 34 N CA -1.410 51.642 53.050 0.005 0.000 0.785 34 N CB 1.103 39.586 38.487 -0.007 0.000 1.458 34 N HN -0.068 nan 8.380 nan 0.000 0.547 35 P HA -0.022 nan 4.420 nan 0.000 0.220 35 P C 1.441 178.772 177.300 0.053 0.000 1.148 35 P CA 0.979 64.101 63.100 0.037 0.000 0.803 35 P CB 0.118 31.834 31.700 0.028 0.000 0.782 36 G N 0.539 109.365 108.800 0.043 0.000 2.442 36 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 36 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 36 G C 1.696 176.657 174.900 0.101 0.000 1.141 36 G CA 0.755 45.891 45.100 0.059 0.000 0.763 36 G HN 0.355 nan 8.290 nan 0.000 0.554 37 Q N -0.064 119.782 119.800 0.078 0.000 2.378 37 Q HA 0.273 4.613 4.340 0.000 0.000 0.205 37 Q C 2.575 178.719 176.000 0.240 0.000 0.954 37 Q CA 1.052 56.933 55.803 0.129 0.000 0.901 37 Q CB -0.165 28.583 28.738 0.016 0.000 0.981 37 Q HN 0.422 nan 8.270 nan 0.000 0.483 38 A N 0.460 123.371 122.820 0.153 0.000 1.898 38 A HA -0.083 4.237 4.320 0.000 0.000 0.214 38 A C 1.776 179.442 177.584 0.137 0.000 1.183 38 A CA 0.741 52.858 52.037 0.133 0.000 0.622 38 A CB -0.303 18.744 19.000 0.079 0.000 0.824 38 A HN 0.400 nan 8.150 nan 0.000 0.444 39 I N -1.422 119.230 120.570 0.137 0.000 2.127 39 I HA -0.244 3.926 4.170 0.000 0.000 0.241 39 I C 2.339 178.553 176.117 0.162 0.000 1.075 39 I CA 1.135 62.510 61.300 0.125 0.000 1.334 39 I CB -1.812 36.257 38.000 0.115 0.000 1.040 39 I HN 0.769 nan 8.210 nan 0.000 0.405 40 W N 1.773 123.095 121.300 0.037 0.000 2.342 40 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 40 W C 2.392 178.961 176.519 0.082 0.000 1.213 40 W CA 1.369 58.744 57.345 0.050 0.000 1.251 40 W CB -0.333 29.136 29.460 0.017 0.000 1.136 40 W HN 0.097 nan 8.180 nan 0.000 0.526 41 L N 1.417 122.656 121.223 0.028 0.000 2.093 41 L HA 0.142 4.482 4.340 0.000 0.000 0.208 41 L C 2.430 179.204 176.870 -0.161 0.000 1.085 41 L CA 2.602 57.274 54.840 -0.280 0.000 0.755 41 L CB -1.456 40.653 42.059 0.083 0.000 0.904 41 L HN 0.106 nan 8.230 nan 0.000 0.435 42 G N -0.483 108.295 108.800 -0.037 0.000 2.418 42 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 42 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 42 G C 1.397 176.281 174.900 -0.026 0.000 1.158 42 G CA 0.977 46.078 45.100 0.001 0.000 0.771 42 G HN 0.621 nan 8.290 nan 0.000 0.545 43 E N -0.634 119.522 120.200 -0.073 0.000 2.318 43 E HA 0.089 4.439 4.350 0.000 0.000 0.193 43 E C 1.872 178.399 176.600 -0.123 0.000 0.998 43 E CA 0.017 56.375 56.400 -0.070 0.000 0.859 43 E CB -0.531 29.145 29.700 -0.040 0.000 0.812 43 E HN 0.338 nan 8.360 nan 0.000 0.492 44 F N 1.062 120.750 119.950 -0.437 0.000 2.216 44 F HA -0.052 4.475 4.527 0.000 0.000 0.300 44 F C 1.786 177.458 175.800 -0.213 0.000 1.085 44 F CA 1.465 59.172 58.000 -0.488 0.000 1.326 44 F CB -0.007 38.358 39.000 -1.058 0.000 1.027 44 F HN 0.012 nan 8.300 nan 0.000 0.497 45 S N -0.128 115.593 115.700 0.035 0.000 2.470 45 S HA -0.053 4.417 4.470 0.000 0.000 0.225 45 S C 1.679 176.319 174.600 0.067 0.000 1.006 45 S CA 0.502 58.815 58.200 0.187 0.000 0.934 45 S CB -0.145 63.226 63.200 0.284 0.000 0.778 45 S HN 0.381 nan 8.310 nan 0.000 0.517 46 K N 0.815 121.209 120.400 -0.010 0.000 2.366 46 K HA 0.122 4.442 4.320 0.000 0.000 0.198 46 K C 1.987 178.535 176.600 -0.088 0.000 1.044 46 K CA 0.524 56.791 56.287 -0.034 0.000 0.973 46 K CB 0.053 32.534 32.500 -0.032 0.000 0.767 46 K HN 0.129 nan 8.250 nan 0.000 0.475 47 R N -0.445 119.964 120.500 -0.152 0.000 2.223 47 R HA 0.098 4.438 4.340 0.000 0.000 0.198 47 R C 0.190 176.249 176.300 -0.402 0.000 0.984 47 R CA 0.475 56.426 56.100 -0.249 0.000 1.018 47 R CB 0.459 30.611 30.300 -0.246 0.000 0.945 47 R HN 0.149 nan 8.270 nan 0.000 0.479 48 H N 0.458 119.326 119.070 -0.337 0.000 2.744 48 H HA 0.241 4.797 4.556 0.000 0.000 0.339 48 H C -2.485 172.859 175.328 0.027 0.000 1.004 48 H CA -2.189 53.717 56.048 -0.237 0.000 1.257 48 H CB 2.217 31.663 29.762 -0.526 0.000 1.552 48 H HN -0.033 nan 8.280 nan 0.000 0.522 49 P HA 0.057 nan 4.420 nan 0.000 0.281 49 P C 0.825 178.218 177.300 0.156 0.000 1.252 49 P CA -0.376 62.792 63.100 0.114 0.000 0.778 49 P CB 1.576 33.298 31.700 0.036 0.000 0.895 50 I N 3.227 123.816 120.570 0.031 0.000 2.676 50 I HA -0.209 3.961 4.170 0.000 0.000 0.259 50 I C 2.089 178.151 176.117 -0.091 0.000 1.194 50 I CA 1.206 62.382 61.300 -0.206 0.000 1.473 50 I CB -0.470 37.335 38.000 -0.324 0.000 1.096 50 I HN 0.243 nan 8.210 nan 0.000 0.443 51 Q N 0.373 120.154 119.800 -0.031 0.000 2.226 51 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 51 Q C 0.695 176.707 176.000 0.021 0.000 0.975 51 Q CA 1.125 56.924 55.803 -0.006 0.000 0.866 51 Q CB -0.830 27.902 28.738 -0.010 0.000 0.915 51 Q HN 0.536 nan 8.270 nan 0.000 0.440 52 E N 1.785 122.012 120.200 0.045 0.000 2.127 52 E HA 0.075 4.426 4.350 0.000 0.000 0.262 52 E C 0.842 177.506 176.600 0.106 0.000 1.144 52 E CA 0.067 56.510 56.400 0.071 0.000 1.144 52 E CB 0.496 30.243 29.700 0.079 0.000 1.297 52 E HN 0.343 nan 8.360 nan 0.000 0.469 53 S N 2.262 118.005 115.700 0.072 0.000 2.353 53 S HA -0.240 4.230 4.470 0.000 0.000 0.222 53 S C 1.439 176.125 174.600 0.143 0.000 1.035 53 S CA 1.465 59.709 58.200 0.074 0.000 1.025 53 S CB -0.015 63.204 63.200 0.032 0.000 0.902 53 S HN 0.382 nan 8.310 nan 0.000 0.440 54 D N 1.331 121.798 120.400 0.111 0.000 2.117 54 D HA -0.034 4.606 4.640 0.000 0.000 0.197 54 D C 1.982 178.363 176.300 0.136 0.000 0.987 54 D CA 0.933 55.000 54.000 0.112 0.000 0.829 54 D CB -0.435 40.412 40.800 0.079 0.000 0.961 54 D HN 0.299 nan 8.370 nan 0.000 0.460 55 L N 0.198 121.505 121.223 0.141 0.000 2.083 55 L HA -0.167 4.173 4.340 0.000 0.000 0.209 55 L C 2.243 179.234 176.870 0.201 0.000 1.083 55 L CA 1.192 56.123 54.840 0.151 0.000 0.752 55 L CB -1.194 40.950 42.059 0.140 0.000 0.899 55 L HN 0.142 nan 8.230 nan 0.000 0.433 56 Y N -0.243 120.120 120.300 0.106 0.000 2.114 56 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 56 Y C 2.377 178.365 175.900 0.148 0.000 1.143 56 Y CA 1.680 59.856 58.100 0.126 0.000 1.135 56 Y CB -0.173 38.370 38.460 0.138 0.000 0.980 56 Y HN 0.085 nan 8.280 nan 0.000 0.499 57 L N 0.131 121.558 121.223 0.341 0.000 2.131 57 L HA -0.200 4.140 4.340 0.000 0.000 0.210 57 L C 2.285 179.212 176.870 0.095 0.000 1.092 57 L CA 1.637 56.593 54.840 0.194 0.000 0.759 57 L CB -0.508 41.657 42.059 0.178 0.000 0.903 57 L HN 0.295 nan 8.230 nan 0.000 0.435 58 E N 0.286 120.545 120.200 0.098 0.000 2.072 58 E HA -0.044 4.306 4.350 0.000 0.000 0.190 58 E C 1.255 177.888 176.600 0.056 0.000 0.982 58 E CA 0.576 57.018 56.400 0.070 0.000 0.803 58 E CB -0.017 29.728 29.700 0.075 0.000 0.755 58 E HN 0.502 nan 8.360 nan 0.000 0.453 63 E N -0.796 119.421 120.200 0.028 0.000 2.444 63 E HA 0.278 4.628 4.350 0.000 0.000 0.203 63 E C 0.238 176.730 176.600 -0.181 0.000 0.847 63 E CA 0.122 56.524 56.400 0.002 0.000 1.142 63 E CB 0.874 30.711 29.700 0.229 0.000 1.125 63 E HN 0.087 nan 8.360 nan 0.000 0.521 64 N N 0.960 119.545 118.700 -0.191 0.000 2.710 64 N HA 0.111 4.851 4.740 0.000 0.000 0.244 64 N C -0.091 175.330 175.510 -0.149 0.000 1.321 64 N CA 0.035 52.918 53.050 -0.279 0.000 0.758 64 N CB 0.642 38.800 38.487 -0.549 0.000 1.284 64 N HN -0.078 nan 8.380 nan 0.000 0.530 65 K N 0.452 120.788 120.400 -0.107 0.000 2.113 65 K HA -0.200 4.120 4.320 0.000 0.000 0.208 65 K C 1.216 177.781 176.600 -0.059 0.000 1.047 65 K CA 1.305 57.553 56.287 -0.065 0.000 0.928 65 K CB 0.307 32.776 32.500 -0.051 0.000 0.716 65 K HN 0.556 nan 8.250 nan 0.000 0.446 66 E N 0.947 121.100 120.200 -0.077 0.000 2.106 66 E HA -0.155 4.195 4.350 0.000 0.000 0.192 66 E C 1.987 178.559 176.600 -0.047 0.000 0.984 66 E CA 0.578 56.941 56.400 -0.060 0.000 0.806 66 E CB 0.120 29.777 29.700 -0.073 0.000 0.750 66 E HN 0.201 nan 8.360 nan 0.000 0.458 67 L N 0.547 121.735 121.223 -0.058 0.000 2.156 67 L HA -0.106 4.234 4.340 0.000 0.000 0.208 67 L C 2.322 179.195 176.870 0.004 0.000 1.095 67 L CA 0.748 55.575 54.840 -0.020 0.000 0.770 67 L CB -0.188 41.869 42.059 -0.003 0.000 0.914 67 L HN 0.170 nan 8.230 nan 0.000 0.439 68 V N 0.387 120.298 119.914 -0.005 0.000 2.287 68 V HA -0.330 3.790 4.120 0.000 0.000 0.248 68 V C 2.535 178.641 176.094 0.019 0.000 1.053 68 V CA 1.644 63.955 62.300 0.017 0.000 1.027 68 V CB -0.441 31.388 31.823 0.010 0.000 0.646 68 V HN 0.376 nan 8.190 nan 0.000 0.447 69 L N -0.311 120.914 121.223 0.004 0.000 2.046 69 L HA -0.185 4.155 4.340 0.000 0.000 0.208 69 L C 2.731 179.605 176.870 0.006 0.000 1.077 69 L CA 1.888 56.731 54.840 0.004 0.000 0.747 69 L CB -0.595 41.461 42.059 -0.004 0.000 0.896 69 L HN 0.291 nan 8.230 nan 0.000 0.432 70 R N 0.962 121.464 120.500 0.002 0.000 2.081 70 R HA -0.146 4.194 4.340 0.000 0.000 0.235 70 R C 2.146 178.451 176.300 0.009 0.000 1.131 70 R CA 1.524 57.625 56.100 0.002 0.000 0.960 70 R CB -0.433 29.866 30.300 -0.002 0.000 0.856 70 R HN 0.229 nan 8.270 nan 0.000 0.436 71 I N 0.509 121.092 120.570 0.021 0.000 2.208 71 I HA -0.305 3.865 4.170 0.000 0.000 0.245 71 I C 2.060 178.189 176.117 0.021 0.000 1.097 71 I CA 1.300 62.616 61.300 0.027 0.000 1.363 71 I CB -0.268 37.770 38.000 0.062 0.000 1.051 71 I HN 0.215 nan 8.210 nan 0.000 0.413 72 L N -0.197 121.041 121.223 0.025 0.000 2.042 72 L HA -0.224 4.116 4.340 0.000 0.000 0.210 72 L C 2.588 179.467 176.870 0.015 0.000 1.076 72 L CA 1.587 56.441 54.840 0.023 0.000 0.749 72 L CB -1.089 40.984 42.059 0.024 0.000 0.893 72 L HN 0.278 nan 8.230 nan 0.000 0.432 73 T N -0.578 113.982 114.554 0.010 0.000 2.770 73 T HA -0.113 4.237 4.350 0.000 0.000 0.263 73 T C 2.021 176.724 174.700 0.004 0.000 1.039 73 T CA 1.182 63.286 62.100 0.007 0.000 1.142 73 T CB -0.116 68.754 68.868 0.004 0.000 0.868 73 T HN 0.045 nan 8.240 nan 0.000 0.435 74 V N 2.723 122.637 119.914 -0.001 0.000 2.427 74 V HA -0.151 3.969 4.120 0.000 0.000 0.248 74 V C 2.733 178.822 176.094 -0.009 0.000 1.051 74 V CA 1.695 63.990 62.300 -0.008 0.000 1.048 74 V CB -0.714 31.098 31.823 -0.018 0.000 0.666 74 V HN 0.474 nan 8.190 nan 0.000 0.456 75 R N 0.751 121.248 120.500 -0.006 0.000 2.120 75 R HA -0.219 4.121 4.340 0.000 0.000 0.234 75 R C 2.040 178.346 176.300 0.010 0.000 1.123 75 R CA 2.231 58.328 56.100 -0.004 0.000 0.975 75 R CB -0.364 29.935 30.300 -0.001 0.000 0.866 75 R HN 0.639 nan 8.270 nan 0.000 0.446 76 E N 0.336 120.544 120.200 0.013 0.000 2.072 76 E HA -0.128 4.222 4.350 0.000 0.000 0.190 76 E C 1.472 178.083 176.600 0.019 0.000 0.982 76 E CA 0.892 57.303 56.400 0.018 0.000 0.803 76 E CB 0.086 29.796 29.700 0.016 0.000 0.755 76 E HN 0.374 nan 8.360 nan 0.000 0.453 77 N N 0.748 119.457 118.700 0.014 0.000 2.043 77 N HA -0.176 4.564 4.740 0.000 0.000 0.193 77 N C 1.750 177.273 175.510 0.022 0.000 1.037 77 N CA 0.801 53.861 53.050 0.016 0.000 0.851 77 N CB -0.500 37.992 38.487 0.009 0.000 1.027 77 N HN 0.121 nan 8.380 nan 0.000 0.422 78 L N 1.271 122.503 121.223 0.015 0.000 2.013 78 L HA -0.146 4.194 4.340 0.000 0.000 0.212 78 L C 2.308 179.204 176.870 0.043 0.000 1.073 78 L CA 1.554 56.407 54.840 0.021 0.000 0.753 78 L CB -1.546 40.515 42.059 0.004 0.000 0.890 78 L HN 0.156 nan 8.230 nan 0.000 0.432 79 A N -1.052 121.792 122.820 0.041 0.000 1.908 79 A HA -0.212 4.108 4.320 0.000 0.000 0.218 79 A C 2.142 179.761 177.584 0.058 0.000 1.181 79 A CA 1.685 53.753 52.037 0.052 0.000 0.627 79 A CB -0.473 18.553 19.000 0.042 0.000 0.818 79 A HN 0.554 nan 8.150 nan 0.000 0.445 80 E N -1.017 119.213 120.200 0.050 0.000 2.358 80 E HA -0.030 4.320 4.350 0.000 0.000 0.195 80 E C 1.791 178.440 176.600 0.081 0.000 1.010 80 E CA 0.520 56.952 56.400 0.052 0.000 0.856 80 E CB -0.112 29.610 29.700 0.037 0.000 0.795 80 E HN 0.630 nan 8.360 nan 0.000 0.504 81 G N 0.223 109.079 108.800 0.094 0.000 2.796 81 G HA2 -0.001 3.959 3.960 0.000 0.000 0.210 81 G HA3 -0.001 3.959 3.960 0.000 0.000 0.210 81 G C 1.449 176.471 174.900 0.204 0.000 1.146 81 G CA -0.044 45.135 45.100 0.132 0.000 0.779 81 G HN 0.079 nan 8.290 nan 0.000 0.535 82 V N -0.021 119.998 119.914 0.175 0.000 3.307 82 V HA 0.256 4.376 4.120 0.000 0.000 0.244 82 V C 2.492 178.720 176.094 0.222 0.000 1.196 82 V CA 0.218 62.637 62.300 0.199 0.000 1.132 82 V CB 0.255 32.152 31.823 0.122 0.000 0.875 82 V HN 0.236 nan 8.190 nan 0.000 0.468 83 L N -0.051 121.256 121.223 0.140 0.000 1.973 83 L HA -0.166 4.174 4.340 0.000 0.000 0.208 83 L C 2.372 179.264 176.870 0.037 0.000 1.073 83 L CA 2.102 56.992 54.840 0.084 0.000 0.746 83 L CB -0.603 41.484 42.059 0.048 0.000 0.891 83 L HN 0.334 nan 8.230 nan 0.000 0.433 84 E N -0.165 120.003 120.200 -0.053 0.000 2.330 84 E HA -0.334 4.016 4.350 0.000 0.000 0.239 84 E C 1.830 178.248 176.600 -0.303 0.000 1.097 84 E CA 2.659 58.901 56.400 -0.263 0.000 1.031 84 E CB -0.276 29.106 29.700 -0.530 0.000 0.885 84 E HN 0.392 nan 8.360 nan 0.000 0.479 85 F N -0.599 119.360 119.950 0.013 0.000 2.512 85 F HA 0.066 4.593 4.527 0.000 0.000 0.296 85 F C 2.055 177.862 175.800 0.011 0.000 1.110 85 F CA 0.243 58.250 58.000 0.012 0.000 1.446 85 F CB -0.054 38.954 39.000 0.013 0.000 1.092 85 F HN 0.025 nan 8.300 nan 0.000 0.554 86 L N 0.221 121.549 121.223 0.175 0.000 2.079 86 L HA -0.178 4.162 4.340 0.000 0.000 0.210 86 L C -0.343 176.565 176.870 0.064 0.000 1.081 86 L CA 1.393 56.297 54.840 0.108 0.000 0.752 86 L CB -1.625 40.485 42.059 0.084 0.000 0.896 86 L HN 0.105 nan 8.230 nan 0.000 0.433 87 P HA -0.082 nan 4.420 nan 0.000 0.215 87 P C 0.785 178.102 177.300 0.028 0.000 1.157 87 P CA 1.562 64.676 63.100 0.024 0.000 0.863 87 P CB -0.142 31.563 31.700 0.008 0.000 0.787 91 L N 1.455 122.678 121.223 0.000 0.000 2.013 91 L HA -0.139 4.201 4.340 0.000 0.000 0.212 91 L C 2.493 179.359 176.870 -0.008 0.000 1.073 91 L CA 3.188 58.026 54.840 -0.004 0.000 0.753 91 L CB -0.731 41.330 42.059 0.003 0.000 0.890 91 L HN 0.493 nan 8.230 nan 0.000 0.432 92 S N -1.185 114.515 115.700 0.000 0.000 2.365 92 S HA -0.300 4.170 4.470 0.000 0.000 0.225 92 S C 1.955 176.547 174.600 -0.014 0.000 1.039 92 S CA 1.878 60.076 58.200 -0.003 0.000 1.033 92 S CB -0.317 62.887 63.200 0.007 0.000 0.887 92 S HN 0.738 nan 8.310 nan 0.000 0.447 93 Q N 0.119 119.910 119.800 -0.015 0.000 2.172 93 Q HA 0.099 4.439 4.340 0.000 0.000 0.200 93 Q C 2.236 178.210 176.000 -0.045 0.000 0.964 93 Q CA 1.494 57.282 55.803 -0.025 0.000 0.855 93 Q CB -0.239 28.488 28.738 -0.019 0.000 0.918 93 Q HN 0.599 nan 8.270 nan 0.000 0.444 94 I N 0.829 121.373 120.570 -0.043 0.000 2.179 94 I HA -0.303 3.867 4.170 0.000 0.000 0.242 94 I C 2.062 178.136 176.117 -0.071 0.000 1.088 94 I CA 1.277 62.541 61.300 -0.059 0.000 1.357 94 I CB -0.253 37.719 38.000 -0.047 0.000 1.051 94 I HN 0.161 nan 8.210 nan 0.000 0.409 95 K N 0.578 120.948 120.400 -0.051 0.000 2.063 95 K HA -0.275 4.045 4.320 0.000 0.000 0.208 95 K C 2.544 179.106 176.600 -0.063 0.000 1.048 95 K CA 2.126 58.383 56.287 -0.049 0.000 0.928 95 K CB -0.471 32.012 32.500 -0.029 0.000 0.713 95 K HN 0.448 nan 8.250 nan 0.000 0.442 96 Q N 0.765 120.530 119.800 -0.059 0.000 2.079 96 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 96 Q C 2.077 178.010 176.000 -0.112 0.000 0.974 96 Q CA 2.154 57.920 55.803 -0.062 0.000 0.840 96 Q CB -0.991 27.722 28.738 -0.040 0.000 0.898 96 Q HN 0.344 nan 8.270 nan 0.000 0.430 97 S N 0.402 116.010 115.700 -0.155 0.000 2.368 97 S HA -0.188 4.282 4.470 0.000 0.000 0.224 97 S C 1.911 176.218 174.600 -0.488 0.000 1.029 97 S CA 1.279 59.290 58.200 -0.314 0.000 0.988 97 S CB -0.329 62.715 63.200 -0.259 0.000 0.838 97 S HN 0.743 nan 8.310 nan 0.000 0.462 98 N N 1.381 119.915 118.700 -0.276 0.000 2.043 98 N HA -0.061 4.679 4.740 0.000 0.000 0.193 98 N C 1.894 177.314 175.510 -0.150 0.000 1.037 98 N CA 1.439 54.368 53.050 -0.202 0.000 0.851 98 N CB -1.392 37.033 38.487 -0.104 0.000 1.027 98 N HN 0.499 nan 8.380 nan 0.000 0.422 99 G N 1.128 109.864 108.800 -0.107 0.000 2.586 99 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 99 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 99 G C 1.543 176.420 174.900 -0.038 0.000 1.216 99 G CA 1.341 46.407 45.100 -0.058 0.000 0.786 99 G HN 0.327 nan 8.290 nan 0.000 0.583 100 N N 0.279 118.946 118.700 -0.055 0.000 2.149 100 N HA -0.068 4.672 4.740 0.000 0.000 0.188 100 N C 1.923 177.530 175.510 0.162 0.000 1.019 100 N CA 1.368 54.442 53.050 0.041 0.000 0.857 100 N CB -0.352 38.172 38.487 0.061 0.000 0.997 100 N HN 0.443 nan 8.380 nan 0.000 0.426 101 H N -0.137 118.929 119.070 -0.006 0.000 2.436 101 H HA 0.152 4.708 4.556 -0.000 0.000 0.294 101 H C 1.982 177.307 175.328 -0.006 0.000 1.048 101 H CA 0.689 56.732 56.048 -0.007 0.000 1.353 101 H CB -0.100 29.656 29.762 -0.009 0.000 1.414 101 H HN 0.167 nan 8.280 nan 0.000 0.536 102 R N 0.763 121.321 120.500 0.096 0.000 2.082 102 R HA -0.031 4.309 4.340 0.000 0.000 0.228 102 R C 2.449 178.773 176.300 0.041 0.000 1.140 102 R CA 1.194 57.323 56.100 0.049 0.000 0.920 102 R CB -0.089 30.220 30.300 0.016 0.000 0.828 102 R HN 0.180 nan 8.270 nan 0.000 0.430 103 R N -0.128 120.391 120.500 0.032 0.000 2.174 103 R HA -0.170 4.170 4.340 0.000 0.000 0.253 103 R C 2.328 178.646 176.300 0.030 0.000 1.165 103 R CA 1.815 57.931 56.100 0.026 0.000 0.984 103 R CB -0.330 29.982 30.300 0.020 0.000 0.873 103 R HN 0.229 nan 8.270 nan 0.000 0.456 104 S N -0.351 115.376 115.700 0.045 0.000 2.528 104 S HA 0.028 4.498 4.470 0.000 0.000 0.219 104 S C 1.653 176.266 174.600 0.021 0.000 0.985 104 S CA 0.016 58.236 58.200 0.033 0.000 0.914 104 S CB 0.207 63.431 63.200 0.040 0.000 0.776 104 S HN 0.210 nan 8.310 nan 0.000 0.526 105 L N 1.117 122.357 121.223 0.027 0.000 2.127 105 L HA 0.356 4.696 4.340 0.000 0.000 0.203 105 L C 2.120 178.997 176.870 0.012 0.000 1.080 105 L CA 1.257 56.108 54.840 0.017 0.000 0.768 105 L CB -0.279 41.795 42.059 0.025 0.000 0.924 105 L HN 0.345 nan 8.230 nan 0.000 0.444 106 L N -1.342 119.889 121.223 0.014 0.000 2.044 106 L HA -0.135 4.205 4.340 0.000 0.000 0.205 106 L C 2.301 179.176 176.870 0.008 0.000 1.075 106 L CA 1.028 55.874 54.840 0.010 0.000 0.747 106 L CB -0.901 41.164 42.059 0.010 0.000 0.903 106 L HN 0.239 nan 8.230 nan 0.000 0.435 107 E N 0.738 120.943 120.200 0.009 0.000 2.063 107 E HA -0.276 4.074 4.350 0.000 0.000 0.221 107 E C 1.635 178.238 176.600 0.004 0.000 1.052 107 E CA 2.071 58.474 56.400 0.007 0.000 0.891 107 E CB -0.238 29.466 29.700 0.008 0.000 0.792 107 E HN 0.486 nan 8.360 nan 0.000 0.482 108 R N 0.000 120.502 120.500 0.003 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 108 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535