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 3i9h_1_B DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.494 176.600 -0.177 0.000 0.988 2 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 2 K CB 0.000 32.321 32.500 -0.298 0.000 1.064 3 A N 0.723 123.338 122.820 -0.342 0.000 2.515 3 A HA 0.566 4.887 4.320 0.001 0.000 0.292 3 A C -1.747 175.687 177.584 -0.249 0.000 1.065 3 A CA -0.710 51.218 52.037 -0.180 0.000 0.641 3 A CB 1.457 20.468 19.000 0.018 0.000 1.306 3 A HN 0.388 nan 8.150 nan 0.000 0.441 4 V N 1.422 121.295 119.914 -0.070 0.000 2.407 4 V HA 0.565 4.685 4.120 0.001 0.000 0.278 4 V C -0.052 175.835 176.094 -0.345 0.000 1.037 4 V CA -0.044 62.126 62.300 -0.217 0.000 0.900 4 V CB 1.324 33.042 31.823 -0.175 0.000 0.983 4 V HN 0.837 nan 8.190 nan 0.000 0.459 5 T N 6.352 120.707 114.554 -0.332 0.000 2.758 5 T HA 0.574 4.924 4.350 0.001 0.000 0.285 5 T C -0.510 173.990 174.700 -0.333 0.000 0.981 5 T CA -0.057 61.867 62.100 -0.292 0.000 0.965 5 T CB 0.319 69.075 68.868 -0.187 0.000 0.927 5 T HN 0.280 nan 8.240 nan 0.000 0.448 6 F N 2.659 122.577 119.950 -0.053 0.000 2.394 6 F HA 0.537 5.065 4.527 0.000 0.000 0.340 6 F C -0.074 175.684 175.800 -0.071 0.000 1.105 6 F CA -0.857 57.193 58.000 0.083 0.000 1.124 6 F CB 0.813 39.950 39.000 0.228 0.000 1.145 6 F HN 0.471 nan 8.300 nan 0.000 0.505 7 Y N 0.656 121.048 120.300 0.153 0.000 2.468 7 Y HA 0.206 4.757 4.550 0.001 0.000 0.342 7 Y C 1.204 176.705 175.900 -0.664 0.000 1.021 7 Y CA -1.085 56.960 58.100 -0.091 0.000 1.079 7 Y CB 1.484 39.931 38.460 -0.021 0.000 1.226 7 Y HN 0.682 nan 8.280 nan 0.000 0.460 8 E N 0.786 120.517 120.200 -0.782 0.000 2.072 8 E HA -0.120 4.231 4.350 0.001 0.000 0.191 8 E C -0.544 175.665 176.600 -0.651 0.000 0.985 8 E CA 1.188 56.767 56.400 -1.369 0.000 0.801 8 E CB 0.275 29.538 29.700 -0.727 0.000 0.750 8 E HN 0.686 nan 8.360 nan 0.000 0.452 9 D N -0.150 120.079 120.400 -0.285 0.000 2.414 9 D HA 0.216 4.856 4.640 0.001 0.000 0.241 9 D C -0.051 176.174 176.300 -0.126 0.000 1.008 9 D CA -0.714 53.187 54.000 -0.165 0.000 1.001 9 D CB 1.266 42.007 40.800 -0.098 0.000 1.277 9 D HN 0.122 nan 8.370 nan 0.000 0.538 10 I N 0.833 121.369 120.570 -0.057 0.000 2.948 10 I HA -0.147 4.024 4.170 0.001 0.000 0.290 10 I C 0.218 176.206 176.117 -0.216 0.000 1.226 10 I CA 0.241 61.509 61.300 -0.053 0.000 1.413 10 I CB 0.113 38.113 38.000 0.001 0.000 1.352 10 I HN 0.347 nan 8.210 nan 0.000 0.597 11 N N 5.901 124.368 118.700 -0.387 0.000 2.740 11 N HA -0.290 4.450 4.740 0.001 0.000 0.248 11 N C -0.468 174.765 175.510 -0.462 0.000 1.062 11 N CA 1.379 54.136 53.050 -0.489 0.000 0.704 11 N CB -1.632 36.731 38.487 -0.206 0.000 0.968 11 N HN 0.741 nan 8.380 nan 0.000 0.547 12 Y N -3.551 116.533 120.300 -0.360 0.000 3.396 12 Y HA -0.267 4.284 4.550 0.001 0.000 0.214 12 Y C 1.413 177.091 175.900 -0.370 0.000 1.203 12 Y CA 0.658 58.270 58.100 -0.813 0.000 1.401 12 Y CB -1.767 36.012 38.460 -1.134 0.000 1.409 12 Y HN 0.385 nan 8.280 nan 0.000 0.594 13 G N -0.491 108.271 108.800 -0.063 0.000 2.491 13 G HA2 0.690 4.651 3.960 0.001 0.000 0.327 13 G HA3 0.690 4.651 3.960 0.001 0.000 0.327 13 G C 0.572 175.530 174.900 0.097 0.000 1.189 13 G CA 0.201 45.323 45.100 0.037 0.000 0.956 13 G HN 1.128 nan 8.290 nan 0.000 0.491 14 G N -0.790 108.064 108.800 0.090 0.000 2.598 14 G HA2 0.322 4.282 3.960 0.001 0.000 0.244 14 G HA3 0.322 4.282 3.960 0.001 0.000 0.244 14 G C 0.562 175.555 174.900 0.154 0.000 1.302 14 G CA 0.176 45.328 45.100 0.087 0.000 0.903 14 G HN 2.085 nan 8.290 nan 0.000 0.575 15 A N -0.313 122.619 122.820 0.187 0.000 2.445 15 A HA 0.745 5.065 4.320 0.001 0.000 0.242 15 A C 0.876 178.643 177.584 0.306 0.000 1.075 15 A CA 1.434 53.635 52.037 0.272 0.000 0.777 15 A CB 0.206 19.444 19.000 0.397 0.000 1.013 15 A HN 2.503 nan 8.150 nan 0.000 0.493 16 S N -0.204 115.605 115.700 0.181 0.000 2.541 16 S HA 0.723 5.193 4.470 0.001 0.000 0.271 16 S C -1.125 173.482 174.600 0.012 0.000 1.133 16 S CA -0.637 57.557 58.200 -0.009 0.000 0.876 16 S CB 1.528 64.405 63.200 -0.539 0.000 1.105 16 S HN 1.119 nan 8.310 nan 0.000 0.470 17 V N 1.603 121.537 119.914 0.033 0.000 2.686 17 V HA 0.633 4.753 4.120 0.001 0.000 0.306 17 V C -0.390 175.729 176.094 0.042 0.000 1.065 17 V CA -0.610 61.706 62.300 0.026 0.000 0.894 17 V CB 2.148 33.978 31.823 0.012 0.000 1.004 17 V HN 1.008 nan 8.190 nan 0.000 0.424 18 S N 4.932 120.631 115.700 -0.002 0.000 2.525 18 S HA 0.837 5.307 4.470 0.001 0.000 0.290 18 S C -0.584 174.037 174.600 0.034 0.000 1.152 18 S CA -0.512 57.685 58.200 -0.006 0.000 1.072 18 S CB 1.150 64.333 63.200 -0.029 0.000 1.027 18 S HN 0.510 nan 8.310 nan 0.000 0.500 19 L N 2.020 123.282 121.223 0.065 0.000 2.350 19 L HA 0.525 4.865 4.340 0.001 0.000 0.260 19 L C -0.358 176.632 176.870 0.198 0.000 1.015 19 L CA -0.999 53.883 54.840 0.071 0.000 0.821 19 L CB 1.788 43.818 42.059 -0.049 0.000 1.370 19 L HN 0.419 nan 8.230 nan 0.000 0.416 20 Q N 0.730 120.678 119.800 0.247 0.000 2.169 20 Q HA 0.476 4.816 4.340 0.001 0.000 0.234 20 Q C -2.322 173.857 176.000 0.298 0.000 0.980 20 Q CA -1.858 54.127 55.803 0.304 0.000 0.941 20 Q CB 0.824 29.695 28.738 0.220 0.000 1.199 20 Q HN 0.255 nan 8.270 nan 0.000 0.496 21 P HA 0.231 nan 4.420 nan 0.000 0.267 21 P C -0.495 176.801 177.300 -0.007 0.000 1.201 21 P CA 0.571 63.628 63.100 -0.071 0.000 0.775 21 P CB 0.396 31.904 31.700 -0.320 0.000 0.854 22 G N 1.118 109.838 108.800 -0.133 0.000 2.352 22 G HA2 0.127 4.087 3.960 0.001 0.000 0.302 22 G HA3 0.127 4.087 3.960 0.001 0.000 0.302 22 G C -1.932 172.679 174.900 -0.481 0.000 1.370 22 G CA -0.777 44.094 45.100 -0.382 0.000 0.918 22 G HN 0.402 nan 8.290 nan 0.000 0.610 23 N N 0.317 118.659 118.700 -0.597 0.000 2.518 23 N HA 0.475 5.216 4.740 0.001 0.000 0.254 23 N C -1.514 173.896 175.510 -0.166 0.000 0.979 23 N CA -0.248 52.564 53.050 -0.397 0.000 0.930 23 N CB 1.194 39.289 38.487 -0.654 0.000 1.152 23 N HN 0.423 nan 8.380 nan 0.000 0.505 24 Y N 0.263 120.753 120.300 0.317 0.000 2.328 24 Y HA 0.280 4.831 4.550 0.000 0.000 0.337 24 Y C 1.538 177.520 175.900 0.136 0.000 1.008 24 Y CA -0.891 57.337 58.100 0.213 0.000 1.129 24 Y CB 0.987 39.509 38.460 0.103 0.000 1.185 24 Y HN 0.311 nan 8.280 nan 0.000 0.476 25 T N -0.434 114.183 114.554 0.104 0.000 2.824 25 T HA 0.160 4.510 4.350 0.001 0.000 0.277 25 T C 1.097 175.755 174.700 -0.070 0.000 0.975 25 T CA -0.781 61.229 62.100 -0.151 0.000 0.966 25 T CB 0.894 69.663 68.868 -0.164 0.000 1.054 25 T HN 0.612 nan 8.240 nan 0.000 0.533 26 L N 1.179 122.331 121.223 -0.119 0.000 1.997 26 L HA -0.099 4.241 4.340 0.001 0.000 0.216 26 L C 2.799 179.631 176.870 -0.063 0.000 1.074 26 L CA 2.605 57.396 54.840 -0.082 0.000 0.763 26 L CB -1.487 40.523 42.059 -0.083 0.000 0.890 26 L HN 0.923 nan 8.230 nan 0.000 0.434 27 S N -1.362 114.305 115.700 -0.055 0.000 2.374 27 S HA -0.303 4.167 4.470 0.001 0.000 0.227 27 S C 1.974 176.562 174.600 -0.019 0.000 1.037 27 S CA 1.909 60.085 58.200 -0.039 0.000 1.024 27 S CB -0.248 62.931 63.200 -0.034 0.000 0.861 27 S HN 0.711 nan 8.310 nan 0.000 0.456 28 Q N 0.113 119.922 119.800 0.015 0.000 2.079 28 Q HA 0.070 4.411 4.340 0.001 0.000 0.200 28 Q C 2.301 178.328 176.000 0.045 0.000 0.974 28 Q CA 1.388 57.236 55.803 0.075 0.000 0.840 28 Q CB -0.214 28.630 28.738 0.176 0.000 0.898 28 Q HN 0.505 nan 8.270 nan 0.000 0.430 29 L N 0.596 121.818 121.223 -0.002 0.000 2.046 29 L HA -0.211 4.129 4.340 0.001 0.000 0.208 29 L C 1.892 178.670 176.870 -0.153 0.000 1.077 29 L CA 0.778 55.550 54.840 -0.113 0.000 0.747 29 L CB -0.450 41.520 42.059 -0.149 0.000 0.896 29 L HN 0.280 nan 8.230 nan 0.000 0.432 30 N N -0.540 118.085 118.700 -0.124 0.000 2.166 30 N HA -0.152 4.588 4.740 0.001 0.000 0.186 30 N C 1.819 177.263 175.510 -0.110 0.000 1.019 30 N CA 1.771 54.740 53.050 -0.136 0.000 0.856 30 N CB -0.551 37.875 38.487 -0.101 0.000 0.993 30 N HN 0.254 nan 8.380 nan 0.000 0.426 31 T N 0.462 114.975 114.554 -0.069 0.000 2.788 31 T HA -0.038 4.312 4.350 0.001 0.000 0.268 31 T C 1.562 176.225 174.700 -0.060 0.000 1.044 31 T CA 1.266 63.338 62.100 -0.047 0.000 1.139 31 T CB -0.224 68.636 68.868 -0.012 0.000 0.867 31 T HN 0.341 nan 8.240 nan 0.000 0.454 32 A N 0.609 123.380 122.820 -0.082 0.000 2.276 32 A HA 0.204 4.524 4.320 0.001 0.000 0.212 32 A C 0.761 178.258 177.584 -0.145 0.000 1.230 32 A CA 0.086 52.063 52.037 -0.100 0.000 0.844 32 A CB -0.154 18.769 19.000 -0.127 0.000 0.860 32 A HN 0.280 nan 8.150 nan 0.000 0.486 33 K N -1.458 118.841 120.400 -0.169 0.000 3.339 33 K HA -0.159 4.161 4.320 0.001 0.000 0.299 33 K C -0.365 175.994 176.600 -0.402 0.000 1.270 33 K CA 0.878 57.032 56.287 -0.220 0.000 0.875 33 K CB -2.594 29.815 32.500 -0.152 0.000 1.298 33 K HN 0.604 nan 8.250 nan 0.000 0.485 34 I N 3.120 123.414 120.570 -0.461 0.000 2.330 34 I HA 0.177 4.347 4.170 0.001 0.000 0.286 34 I C -1.662 174.069 176.117 -0.644 0.000 1.025 34 I CA -2.017 58.819 61.300 -0.773 0.000 1.197 34 I CB 1.392 39.051 38.000 -0.569 0.000 1.358 34 I HN -0.156 nan 8.210 nan 0.000 0.467 35 P HA 0.070 nan 4.420 nan 0.000 0.274 35 P C -0.646 176.522 177.300 -0.221 0.000 1.256 35 P CA -0.528 62.320 63.100 -0.421 0.000 0.795 35 P CB 0.765 32.240 31.700 -0.375 0.000 1.038 36 N N 1.021 119.667 118.700 -0.090 0.000 2.508 36 N HA -0.027 4.713 4.740 0.001 0.000 0.264 36 N C -0.180 175.378 175.510 0.080 0.000 1.216 36 N CA 0.618 53.663 53.050 -0.008 0.000 0.943 36 N CB -0.656 37.826 38.487 -0.008 0.000 1.113 36 N HN 0.355 nan 8.380 nan 0.000 0.447 37 D N 1.375 121.837 120.400 0.104 0.000 2.740 37 D HA -0.248 4.392 4.640 0.001 0.000 0.231 37 D C 0.154 176.578 176.300 0.208 0.000 1.194 37 D CA 0.563 54.638 54.000 0.124 0.000 0.673 37 D CB -1.073 39.779 40.800 0.087 0.000 0.995 37 D HN 0.768 nan 8.370 nan 0.000 0.411 38 W N 0.029 121.307 121.300 -0.036 0.000 2.576 38 W HA 0.201 4.862 4.660 0.001 0.000 0.236 38 W C 0.264 176.768 176.519 -0.026 0.000 0.989 38 W CA -0.423 56.906 57.345 -0.026 0.000 1.254 38 W CB 0.305 29.751 29.460 -0.023 0.000 0.857 38 W HN 0.009 nan 8.180 nan 0.000 0.662 39 M N 2.588 122.339 119.600 0.251 0.000 2.219 39 M HA 0.155 4.636 4.480 0.001 0.000 0.353 39 M C 0.045 176.219 176.300 -0.211 0.000 1.304 39 M CA 1.109 56.389 55.300 -0.033 0.000 1.115 39 M CB 1.441 34.158 32.600 0.194 0.000 1.664 39 M HN 0.078 nan 8.290 nan 0.000 0.459 40 T N 1.708 116.085 114.554 -0.295 0.000 2.989 40 T HA 0.141 4.492 4.350 0.001 0.000 0.250 40 T C 0.034 174.557 174.700 -0.294 0.000 0.981 40 T CA 0.346 62.258 62.100 -0.313 0.000 0.980 40 T CB 0.339 69.083 68.868 -0.205 0.000 1.133 40 T HN 0.815 nan 8.240 nan 0.000 0.489 41 S N 1.380 116.967 115.700 -0.189 0.000 2.579 41 S HA 0.831 5.302 4.470 0.001 0.000 0.272 41 S C -1.445 173.204 174.600 0.082 0.000 1.141 41 S CA -1.048 57.039 58.200 -0.188 0.000 0.843 41 S CB 2.101 65.045 63.200 -0.425 0.000 1.122 41 S HN 0.464 nan 8.310 nan 0.000 0.468 42 L N -1.430 119.861 121.223 0.113 0.000 2.540 42 L HA 0.762 5.103 4.340 0.001 0.000 0.256 42 L C -1.744 175.259 176.870 0.221 0.000 1.001 42 L CA -1.137 53.830 54.840 0.212 0.000 0.843 42 L CB 1.951 43.994 42.059 -0.026 0.000 1.436 42 L HN 0.687 nan 8.230 nan 0.000 0.410 43 K N 1.692 122.168 120.400 0.126 0.000 2.244 43 K HA 0.746 5.066 4.320 0.001 0.000 0.260 43 K C -1.379 175.166 176.600 -0.092 0.000 0.951 43 K CA -0.800 55.481 56.287 -0.011 0.000 0.826 43 K CB 2.669 35.118 32.500 -0.084 0.000 1.108 43 K HN 0.461 nan 8.250 nan 0.000 0.433 44 V N 4.250 124.121 119.914 -0.071 0.000 2.487 44 V HA 0.288 4.409 4.120 0.001 0.000 0.298 44 V C -2.384 173.610 176.094 -0.168 0.000 1.028 44 V CA -2.363 59.892 62.300 -0.076 0.000 0.860 44 V CB 1.604 33.469 31.823 0.071 0.000 0.991 44 V HN 0.650 nan 8.190 nan 0.000 0.427 45 P HA 0.104 nan 4.420 nan 0.000 0.267 45 P C -0.007 177.121 177.300 -0.287 0.000 1.205 45 P CA 0.031 62.792 63.100 -0.565 0.000 0.765 45 P CB 0.339 31.191 31.700 -1.414 0.000 0.828 46 S N 2.345 117.953 115.700 -0.154 0.000 2.525 46 S HA 0.358 4.829 4.470 0.001 0.000 0.285 46 S C 1.314 175.953 174.600 0.066 0.000 1.283 46 S CA 0.346 58.535 58.200 -0.019 0.000 1.072 46 S CB -0.437 62.754 63.200 -0.015 0.000 0.867 46 S HN 0.950 nan 8.310 nan 0.000 0.492 47 G N 2.024 110.925 108.800 0.169 0.000 2.231 47 G HA2 -0.174 3.786 3.960 0.001 0.000 0.206 47 G HA3 -0.174 3.786 3.960 0.001 0.000 0.206 47 G C -0.324 174.851 174.900 0.457 0.000 0.996 47 G CA -0.320 44.943 45.100 0.271 0.000 0.645 47 G HN 0.619 nan 8.290 nan 0.000 0.498 48 W N 0.968 122.309 121.300 0.069 0.000 2.497 48 W HA 0.807 5.467 4.660 0.000 0.000 0.359 48 W C 0.325 176.917 176.519 0.121 0.000 1.131 48 W CA -0.299 57.107 57.345 0.102 0.000 1.280 48 W CB 1.127 30.645 29.460 0.096 0.000 1.319 48 W HN 0.063 nan 8.180 nan 0.000 0.626 49 T N 1.117 115.909 114.554 0.397 0.000 2.893 49 T HA 0.596 4.946 4.350 0.001 0.000 0.293 49 T C -1.335 173.605 174.700 0.401 0.000 1.027 49 T CA -0.630 61.661 62.100 0.320 0.000 0.988 49 T CB 1.820 70.811 68.868 0.205 0.000 1.043 49 T HN 0.064 nan 8.240 nan 0.000 0.461 50 V N 2.893 123.028 119.914 0.368 0.000 2.482 50 V HA 0.389 4.510 4.120 0.001 0.000 0.295 50 V C -1.023 175.295 176.094 0.373 0.000 1.026 50 V CA -0.922 61.625 62.300 0.413 0.000 0.856 50 V CB 1.830 33.917 31.823 0.440 0.000 1.001 50 V HN 0.840 nan 8.190 nan 0.000 0.424 51 D N 3.881 124.489 120.400 0.347 0.000 2.412 51 D HA 0.373 5.014 4.640 0.001 0.000 0.224 51 D C -0.272 176.112 176.300 0.139 0.000 1.093 51 D CA -0.046 54.046 54.000 0.154 0.000 0.850 51 D CB 2.213 43.081 40.800 0.113 0.000 1.046 51 D HN 0.251 nan 8.370 nan 0.000 0.507 52 V N 3.585 123.612 119.914 0.188 0.000 2.432 52 V HA 0.191 4.312 4.120 0.001 0.000 0.275 52 V C -0.368 175.789 176.094 0.107 0.000 1.043 52 V CA -0.454 62.041 62.300 0.325 0.000 0.925 52 V CB 0.203 32.361 31.823 0.558 0.000 0.985 52 V HN 0.335 nan 8.190 nan 0.000 0.466 53 Y N 1.941 122.417 120.300 0.294 0.000 2.360 53 Y HA 0.272 4.822 4.550 0.001 0.000 0.337 53 Y C 1.286 177.297 175.900 0.184 0.000 1.039 53 Y CA -0.568 57.620 58.100 0.147 0.000 1.109 53 Y CB 1.473 40.002 38.460 0.115 0.000 1.201 53 Y HN 0.728 nan 8.280 nan 0.000 0.458 54 E N 1.757 122.074 120.200 0.195 0.000 2.077 54 E HA -0.168 4.183 4.350 0.001 0.000 0.193 54 E C -0.174 176.538 176.600 0.187 0.000 0.989 54 E CA 1.081 57.642 56.400 0.270 0.000 0.800 54 E CB 0.224 29.980 29.700 0.094 0.000 0.746 54 E HN 0.653 nan 8.360 nan 0.000 0.452 55 N N 0.496 119.269 118.700 0.120 0.000 2.592 55 N HA 0.097 4.837 4.740 0.001 0.000 0.292 55 N C -0.832 174.662 175.510 -0.027 0.000 1.260 55 N CA -0.562 52.515 53.050 0.045 0.000 0.910 55 N CB 0.751 39.247 38.487 0.014 0.000 1.257 55 N HN 0.004 nan 8.380 nan 0.000 0.569 56 D N 0.073 120.417 120.400 -0.092 0.000 2.371 56 D HA 0.129 4.769 4.640 0.001 0.000 0.242 56 D C -0.022 176.069 176.300 -0.349 0.000 1.218 56 D CA 0.343 54.218 54.000 -0.209 0.000 0.945 56 D CB 0.218 40.921 40.800 -0.161 0.000 1.137 56 D HN 0.383 nan 8.370 nan 0.000 0.464 57 N N 1.604 119.934 118.700 -0.616 0.000 2.721 57 N HA -0.263 4.478 4.740 0.001 0.000 0.249 57 N C -0.315 174.745 175.510 -0.749 0.000 1.072 57 N CA 0.884 53.470 53.050 -0.774 0.000 0.710 57 N CB -1.587 36.713 38.487 -0.311 0.000 0.993 57 N HN 0.551 nan 8.380 nan 0.000 0.547 58 F N -2.348 117.350 119.950 -0.421 0.000 2.969 58 F HA -0.272 4.255 4.527 0.000 0.000 0.273 58 F C 1.097 176.467 175.800 -0.716 0.000 0.986 58 F CA 0.909 58.252 58.000 -1.096 0.000 0.926 58 F CB -2.522 35.857 39.000 -1.035 0.000 0.887 58 F HN 0.304 nan 8.300 nan 0.000 0.816 59 T N -2.137 112.303 114.554 -0.190 0.000 2.804 59 T HA 0.904 5.254 4.350 0.001 0.000 0.290 59 T C 0.396 175.160 174.700 0.107 0.000 1.099 59 T CA -0.310 61.800 62.100 0.017 0.000 1.011 59 T CB 1.967 70.815 68.868 -0.033 0.000 1.291 59 T HN 1.806 nan 8.240 nan 0.000 0.523 60 G N 0.383 109.214 108.800 0.052 0.000 2.725 60 G HA2 -0.016 3.945 3.960 0.001 0.000 0.220 60 G HA3 -0.016 3.945 3.960 0.001 0.000 0.220 60 G C -0.147 174.703 174.900 -0.082 0.000 1.357 60 G CA -0.428 44.672 45.100 0.000 0.000 0.866 60 G HN 1.228 nan 8.290 nan 0.000 0.548 61 T N 1.023 115.417 114.554 -0.267 0.000 2.946 61 T HA 0.383 4.733 4.350 0.001 0.000 0.311 61 T C 0.685 174.848 174.700 -0.895 0.000 1.063 61 T CA 0.900 62.635 62.100 -0.609 0.000 1.139 61 T CB 0.785 69.136 68.868 -0.862 0.000 0.994 61 T HN 0.667 nan 8.240 nan 0.000 0.547 62 K N 2.906 122.821 120.400 -0.809 0.000 2.394 62 K HA 0.261 4.581 4.320 0.001 0.000 0.260 62 K C -1.150 175.034 176.600 -0.693 0.000 0.967 62 K CA -0.705 55.120 56.287 -0.771 0.000 0.855 62 K CB 0.786 32.970 32.500 -0.528 0.000 1.101 62 K HN 0.560 nan 8.250 nan 0.000 0.433 63 W N 3.113 124.294 121.300 -0.199 0.000 2.478 63 W HA 0.275 4.935 4.660 0.000 0.000 0.318 63 W C -0.397 175.909 176.519 -0.356 0.000 1.062 63 W CA -0.758 56.450 57.345 -0.228 0.000 1.210 63 W CB 1.913 31.339 29.460 -0.056 0.000 1.325 63 W HN 0.410 nan 8.180 nan 0.000 0.496 64 T N 3.563 117.918 114.554 -0.332 0.000 2.794 64 T HA 0.512 4.863 4.350 0.001 0.000 0.280 64 T C -1.201 173.134 174.700 -0.607 0.000 0.987 64 T CA -0.210 61.707 62.100 -0.305 0.000 0.993 64 T CB 0.894 69.675 68.868 -0.146 0.000 0.939 64 T HN 0.089 nan 8.240 nan 0.000 0.449 65 Y N 0.866 121.252 120.300 0.144 0.000 2.406 65 Y HA 0.430 4.980 4.550 0.001 0.000 0.340 65 Y C 1.160 177.140 175.900 0.134 0.000 0.975 65 Y CA -1.064 57.113 58.100 0.129 0.000 1.056 65 Y CB 1.978 40.519 38.460 0.134 0.000 1.210 65 Y HN 0.722 nan 8.280 nan 0.000 0.448 66 T N -2.342 112.347 114.554 0.224 0.000 3.231 66 T HA 0.428 4.779 4.350 0.001 0.000 0.292 66 T C -0.086 174.704 174.700 0.150 0.000 1.001 66 T CA 0.045 62.254 62.100 0.181 0.000 0.920 66 T CB -0.269 68.675 68.868 0.126 0.000 1.140 66 T HN 0.568 nan 8.240 nan 0.000 0.525 67 S N -0.424 115.372 115.700 0.160 0.000 2.636 67 S HA 0.484 4.955 4.470 0.001 0.000 0.268 67 S C -2.046 172.620 174.600 0.110 0.000 1.159 67 S CA -1.014 57.248 58.200 0.103 0.000 0.815 67 S CB 0.727 63.979 63.200 0.087 0.000 1.130 67 S HN 0.013 nan 8.310 nan 0.000 0.471 68 D N 1.877 122.316 120.400 0.065 0.000 2.493 68 D HA 0.346 4.986 4.640 0.001 0.000 0.240 68 D C -0.445 175.965 176.300 0.183 0.000 1.142 68 D CA 0.952 55.009 54.000 0.095 0.000 0.872 68 D CB 0.514 41.314 40.800 0.001 0.000 1.173 68 D HN 0.533 nan 8.370 nan 0.000 0.467 69 T N 4.324 119.005 114.554 0.212 0.000 2.934 69 T HA 0.233 4.584 4.350 0.001 0.000 0.328 69 T C -1.660 172.996 174.700 -0.073 0.000 1.068 69 T CA -1.176 60.979 62.100 0.092 0.000 1.018 69 T CB 2.176 71.027 68.868 -0.030 0.000 1.009 69 T HN 0.186 nan 8.240 nan 0.000 0.471 70 P HA -0.044 nan 4.420 nan 0.000 0.222 70 P C 0.071 177.230 177.300 -0.236 0.000 1.147 70 P CA 0.742 63.490 63.100 -0.586 0.000 0.790 70 P CB 0.638 32.151 31.700 -0.311 0.000 0.780 71 W N 0.855 121.985 121.300 -0.282 0.000 3.036 71 W HA 0.263 4.923 4.660 0.001 0.000 0.337 71 W C 0.429 176.850 176.519 -0.163 0.000 1.055 71 W CA -0.699 56.514 57.345 -0.221 0.000 1.248 71 W CB 1.878 31.239 29.460 -0.165 0.000 1.335 71 W HN -0.376 nan 8.180 nan 0.000 0.446 72 V N 3.605 123.080 119.914 -0.731 0.000 2.970 72 V HA 0.358 4.478 4.120 0.001 0.000 0.260 72 V C 0.790 176.508 176.094 -0.626 0.000 1.100 72 V CA 1.674 63.598 62.300 -0.627 0.000 1.122 72 V CB -1.134 30.282 31.823 -0.678 0.000 0.721 72 V HN 1.065 nan 8.190 nan 0.000 0.483 73 G N 0.039 108.074 108.800 -1.275 0.000 2.539 73 G HA2 -0.152 3.808 3.960 0.001 0.000 0.686 73 G HA3 -0.152 3.808 3.960 0.001 0.000 0.686 73 G C -0.197 174.358 174.900 -0.574 0.000 1.258 73 G CA -0.043 44.672 45.100 -0.643 0.000 0.846 73 G HN 0.141 nan 8.290 nan 0.000 0.647 74 N N 0.184 118.870 118.700 -0.022 0.000 2.120 74 N HA -0.096 4.645 4.740 0.001 0.000 0.188 74 N C 1.629 177.066 175.510 -0.121 0.000 1.024 74 N CA 1.746 54.820 53.050 0.040 0.000 0.852 74 N CB -0.158 38.423 38.487 0.156 0.000 1.003 74 N HN 0.631 nan 8.380 nan 0.000 0.424 75 D N 0.812 121.134 120.400 -0.130 0.000 2.117 75 D HA -0.053 4.587 4.640 0.001 0.000 0.197 75 D C 1.664 177.697 176.300 -0.444 0.000 0.987 75 D CA 1.068 55.008 54.000 -0.099 0.000 0.829 75 D CB -0.133 40.738 40.800 0.118 0.000 0.961 75 D HN 0.254 nan 8.370 nan 0.000 0.460 76 A N 0.447 122.682 122.820 -0.975 0.000 2.072 76 A HA -0.049 4.271 4.320 0.001 0.000 0.216 76 A C 1.129 178.181 177.584 -0.888 0.000 1.156 76 A CA -0.059 50.986 52.037 -1.654 0.000 0.701 76 A CB -0.384 17.529 19.000 -1.811 0.000 0.816 76 A HN 0.109 nan 8.150 nan 0.000 0.458 77 N N 1.490 119.771 118.700 -0.700 0.000 2.357 77 N HA 0.034 4.774 4.740 0.001 0.000 0.257 77 N C -0.604 174.728 175.510 -0.296 0.000 1.250 77 N CA 0.735 53.447 53.050 -0.564 0.000 0.862 77 N CB -0.011 38.089 38.487 -0.644 0.000 1.066 77 N HN 0.236 nan 8.380 nan 0.000 0.468 78 D N 1.382 121.658 120.400 -0.207 0.000 2.751 78 D HA -0.184 4.456 4.640 0.001 0.000 0.233 78 D C -0.030 176.258 176.300 -0.021 0.000 1.149 78 D CA 0.644 54.604 54.000 -0.066 0.000 0.682 78 D CB -0.304 40.479 40.800 -0.028 0.000 1.068 78 D HN 0.638 nan 8.370 nan 0.000 0.429 79 K N -0.932 119.443 120.400 -0.042 0.000 2.464 79 K HA 0.172 4.493 4.320 0.001 0.000 0.206 79 K C 1.100 177.805 176.600 0.174 0.000 1.186 79 K CA -0.342 55.989 56.287 0.072 0.000 0.990 79 K CB 0.485 33.029 32.500 0.073 0.000 1.003 79 K HN 0.314 nan 8.250 nan 0.000 0.562 80 M N 1.800 121.485 119.600 0.141 0.000 2.327 80 M HA -0.070 4.411 4.480 0.001 0.000 0.353 80 M C 0.031 176.403 176.300 0.120 0.000 1.539 80 M CA 1.018 56.425 55.300 0.178 0.000 1.039 80 M CB 0.508 33.179 32.600 0.120 0.000 1.967 80 M HN -0.008 nan 8.290 nan 0.000 0.459 81 T N 1.566 116.196 114.554 0.127 0.000 2.989 81 T HA 0.179 4.529 4.350 0.001 0.000 0.250 81 T C -0.164 174.539 174.700 0.005 0.000 0.981 81 T CA 0.368 62.496 62.100 0.047 0.000 0.980 81 T CB 0.321 69.213 68.868 0.039 0.000 1.133 81 T HN 0.804 nan 8.240 nan 0.000 0.489 82 S N 0.260 116.003 115.700 0.072 0.000 2.588 82 S HA 0.835 5.306 4.470 0.001 0.000 0.275 82 S C -1.457 173.352 174.600 0.350 0.000 1.130 82 S CA -0.766 57.457 58.200 0.039 0.000 0.855 82 S CB 2.453 65.434 63.200 -0.365 0.000 1.116 82 S HN 0.144 nan 8.310 nan 0.000 0.472 83 V N 0.627 120.841 119.914 0.501 0.000 3.000 83 V HA 0.623 4.743 4.120 0.001 0.000 0.300 83 V C -2.007 174.457 176.094 0.617 0.000 1.251 83 V CA -0.622 62.043 62.300 0.610 0.000 0.972 83 V CB 2.201 34.238 31.823 0.356 0.000 1.065 83 V HN 1.037 nan 8.190 nan 0.000 0.431 84 K N 6.083 126.787 120.400 0.505 0.000 2.323 84 K HA 0.662 4.982 4.320 0.001 0.000 0.259 84 K C -1.245 175.412 176.600 0.096 0.000 0.947 84 K CA -0.501 55.865 56.287 0.131 0.000 0.819 84 K CB 2.089 34.585 32.500 -0.008 0.000 1.109 84 K HN 0.583 nan 8.250 nan 0.000 0.429 85 I N 3.883 124.432 120.570 -0.035 0.000 2.362 85 I HA 0.316 4.486 4.170 0.001 0.000 0.289 85 I C -0.992 174.961 176.117 -0.274 0.000 0.994 85 I CA -0.882 60.455 61.300 0.062 0.000 1.158 85 I CB 0.780 38.948 38.000 0.281 0.000 1.315 85 I HN 0.463 nan 8.210 nan 0.000 0.451 86 Y N 2.782 123.075 120.300 -0.012 0.000 2.468 86 Y HA 0.238 4.788 4.550 0.001 0.000 0.342 86 Y C 1.055 176.696 175.900 -0.432 0.000 1.021 86 Y CA -0.900 57.093 58.100 -0.178 0.000 1.079 86 Y CB 1.963 40.371 38.460 -0.088 0.000 1.226 86 Y HN 0.547 nan 8.280 nan 0.000 0.460 87 S N -1.062 114.324 115.700 -0.523 0.000 2.679 87 S HA 0.197 4.668 4.470 0.001 0.000 0.233 87 S C 0.219 174.625 174.600 -0.323 0.000 0.951 87 S CA 0.095 57.663 58.200 -1.053 0.000 0.973 87 S CB -0.911 61.728 63.200 -0.934 0.000 0.778 87 S HN 0.750 nan 8.310 nan 0.000 0.477 88 T N 0.000 114.503 114.554 -0.085 0.000 3.816 88 T HA 0.000 4.350 4.350 0.001 0.000 0.228 88 T CA 0.000 62.103 62.100 0.005 0.000 1.349 88 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658