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 3i5s_1_B DATA FIRST_RESID 4 DATA SEQUENCE EGYQYRALYD YKKEREEDID LHLGDILTVN KGSLVALGFS DGQEARPEEI DATA SEQUENCE GWLNGYNETT GERGDFPGTY VEYIGRK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.469 176.600 -0.219 0.000 0.000 4 E CA 0.000 56.317 56.400 -0.138 0.000 0.000 4 E CB 0.000 29.609 29.700 -0.152 0.000 0.000 5 G N 1.658 110.327 108.800 -0.218 0.000 2.519 5 G HA2 0.614 4.434 3.960 -0.235 0.000 0.307 5 G HA3 0.614 4.434 3.960 -0.235 0.000 0.307 5 G C -1.479 173.273 174.900 -0.246 0.000 1.266 5 G CA -0.475 44.493 45.100 -0.220 0.000 0.970 5 G HN 0.231 nan 8.290 nan 0.000 0.481 6 Y N 0.138 120.512 120.300 0.124 0.000 2.334 6 Y HA 0.472 4.880 4.550 -0.236 0.000 0.328 6 Y C 0.868 176.744 175.900 -0.041 0.000 1.130 6 Y CA -0.509 57.640 58.100 0.081 0.000 1.163 6 Y CB 1.509 40.053 38.460 0.140 0.000 1.207 6 Y HN 0.296 nan 8.280 nan 0.000 0.471 7 Q N 2.264 122.011 119.800 -0.089 0.000 2.309 7 Q HA 0.486 4.685 4.340 -0.235 0.000 0.264 7 Q C -1.575 174.158 176.000 -0.446 0.000 1.008 7 Q CA -0.856 54.848 55.803 -0.165 0.000 0.853 7 Q CB 2.186 30.856 28.738 -0.112 0.000 1.314 7 Q HN 0.672 nan 8.270 nan 0.000 0.448 8 Y N -0.140 120.216 120.300 0.093 0.000 2.602 8 Y HA 0.597 5.011 4.550 -0.227 0.000 0.342 8 Y C -0.340 175.552 175.900 -0.013 0.000 1.029 8 Y CA -1.077 57.068 58.100 0.074 0.000 1.080 8 Y CB 2.017 40.570 38.460 0.155 0.000 1.284 8 Y HN 0.468 nan 8.280 nan 0.000 0.485 9 R N 0.961 121.546 120.500 0.141 0.000 2.628 9 R HA 0.830 5.029 4.340 -0.235 0.000 0.288 9 R C -1.312 174.993 176.300 0.010 0.000 0.980 9 R CA -0.797 55.323 56.100 0.032 0.000 0.891 9 R CB 1.451 31.744 30.300 -0.012 0.000 1.188 9 R HN 0.865 nan 8.270 nan 0.000 0.450 10 A N 4.467 127.271 122.820 -0.026 0.000 2.477 10 A HA 0.210 4.390 4.320 -0.235 0.000 0.246 10 A C 0.573 178.095 177.584 -0.103 0.000 1.078 10 A CA -0.198 51.820 52.037 -0.031 0.000 0.770 10 A CB 0.158 19.154 19.000 -0.008 0.000 1.011 10 A HN 0.874 nan 8.150 nan 0.000 0.494 11 L N 1.090 122.174 121.223 -0.232 0.000 2.357 11 L HA 0.174 4.374 4.340 -0.235 0.000 0.211 11 L C -0.235 176.208 176.870 -0.712 0.000 1.075 11 L CA 0.511 54.995 54.840 -0.593 0.000 0.830 11 L CB -0.269 41.187 42.059 -1.006 0.000 0.996 11 L HN 0.765 nan 8.230 nan 0.000 0.467 12 Y N -1.578 118.766 120.300 0.073 0.000 2.605 12 Y HA 0.406 4.814 4.550 -0.236 0.000 0.343 12 Y C -0.632 175.395 175.900 0.211 0.000 1.036 12 Y CA -1.894 56.275 58.100 0.115 0.000 1.065 12 Y CB 0.528 39.015 38.460 0.045 0.000 1.288 12 Y HN -0.222 nan 8.280 nan 0.000 0.481 13 D N 0.777 121.381 120.400 0.341 0.000 2.351 13 D HA 0.133 4.632 4.640 -0.235 0.000 0.251 13 D C -1.358 175.115 176.300 0.288 0.000 1.137 13 D CA 0.352 54.482 54.000 0.217 0.000 0.879 13 D CB 0.351 41.231 40.800 0.134 0.000 1.181 13 D HN 0.433 nan 8.370 nan 0.000 0.448 14 Y N 0.992 121.281 120.300 -0.018 0.000 2.350 14 Y HA 0.465 4.853 4.550 -0.271 0.000 0.338 14 Y C -0.322 175.498 175.900 -0.133 0.000 0.961 14 Y CA -0.973 57.037 58.100 -0.150 0.000 1.100 14 Y CB 0.660 38.880 38.460 -0.400 0.000 1.179 14 Y HN 0.277 nan 8.280 nan 0.000 0.454 15 K N 6.488 126.455 120.400 -0.721 0.000 2.211 15 K HA 0.413 4.592 4.320 -0.235 0.000 0.275 15 K C -0.262 175.779 176.600 -0.932 0.000 1.024 15 K CA -0.675 55.250 56.287 -0.603 0.000 0.887 15 K CB 0.205 32.521 32.500 -0.307 0.000 1.084 15 K HN 0.802 nan 8.250 nan 0.000 0.463 16 K N 1.242 121.315 120.400 -0.546 0.000 2.469 16 K HA 0.039 4.219 4.320 -0.235 0.000 0.274 16 K C -0.318 176.170 176.600 -0.187 0.000 0.983 16 K CA 0.403 56.510 56.287 -0.300 0.000 0.974 16 K CB 0.871 33.337 32.500 -0.057 0.000 0.913 16 K HN 0.712 nan 8.250 nan 0.000 0.493 17 E N 1.829 122.011 120.200 -0.030 0.000 2.329 17 E HA 0.086 4.296 4.350 -0.235 0.000 0.189 17 E C 0.049 176.644 176.600 -0.008 0.000 0.997 17 E CA -0.375 56.022 56.400 -0.005 0.000 1.062 17 E CB 0.287 30.026 29.700 0.065 0.000 1.260 17 E HN 0.480 nan 8.360 nan 0.000 0.490 18 R N 1.542 122.034 120.500 -0.013 0.000 2.774 18 R HA 0.041 4.240 4.340 -0.235 0.000 0.269 18 R C 1.102 177.392 176.300 -0.017 0.000 1.068 18 R CA 0.151 56.227 56.100 -0.040 0.000 1.180 18 R CB 0.321 30.561 30.300 -0.099 0.000 1.077 18 R HN 0.228 nan 8.270 nan 0.000 0.513 19 E N 0.920 121.108 120.200 -0.019 0.000 2.265 19 E HA -0.209 4.000 4.350 -0.235 0.000 0.196 19 E C 0.671 177.277 176.600 0.010 0.000 0.996 19 E CA 1.228 57.626 56.400 -0.004 0.000 0.832 19 E CB 0.291 29.987 29.700 -0.007 0.000 0.756 19 E HN 0.390 nan 8.360 nan 0.000 0.491 20 E N 0.598 120.799 120.200 0.000 0.000 2.474 20 E HA 0.011 4.220 4.350 -0.235 0.000 0.194 20 E C -0.438 176.198 176.600 0.059 0.000 1.041 20 E CA 0.078 56.489 56.400 0.018 0.000 0.874 20 E CB 0.257 29.949 29.700 -0.013 0.000 0.914 20 E HN 0.201 nan 8.360 nan 0.000 0.498 21 D N -0.165 120.282 120.400 0.078 0.000 2.384 21 D HA 0.242 4.742 4.640 -0.235 0.000 0.244 21 D C 0.628 177.039 176.300 0.186 0.000 1.251 21 D CA -0.013 54.099 54.000 0.186 0.000 0.961 21 D CB 0.684 41.643 40.800 0.265 0.000 1.116 21 D HN 0.085 nan 8.370 nan 0.000 0.484 22 I N -3.176 117.549 120.570 0.259 0.000 3.074 22 I HA 0.470 4.499 4.170 -0.235 0.000 0.310 22 I C -1.134 175.075 176.117 0.153 0.000 1.153 22 I CA -1.171 60.231 61.300 0.169 0.000 0.993 22 I CB 2.136 40.226 38.000 0.151 0.000 1.237 22 I HN -0.121 nan 8.210 nan 0.000 0.443 23 D N 3.918 124.331 120.400 0.022 0.000 2.264 23 D HA 0.569 5.069 4.640 -0.235 0.000 0.250 23 D C -0.640 175.548 176.300 -0.187 0.000 1.113 23 D CA 0.098 54.028 54.000 -0.117 0.000 0.871 23 D CB 1.437 42.116 40.800 -0.201 0.000 1.167 23 D HN 0.376 nan 8.370 nan 0.000 0.447 24 L N 2.712 123.830 121.223 -0.175 0.000 2.322 24 L HA 0.508 4.708 4.340 -0.235 0.000 0.279 24 L C -0.295 176.366 176.870 -0.349 0.000 1.036 24 L CA -0.903 53.828 54.840 -0.182 0.000 0.807 24 L CB 1.000 43.039 42.059 -0.033 0.000 1.226 24 L HN 0.397 nan 8.230 nan 0.000 0.433 25 H N 1.490 120.573 119.070 0.021 0.000 2.569 25 H HA 0.380 4.799 4.556 -0.229 0.000 0.357 25 H C -0.532 174.807 175.328 0.017 0.000 1.153 25 H CA -1.047 55.019 56.048 0.029 0.000 1.193 25 H CB 1.685 31.451 29.762 0.006 0.000 1.602 25 H HN 0.365 nan 8.280 nan 0.000 0.523 26 L N 1.951 123.257 121.223 0.139 0.000 2.640 26 L HA 0.179 4.378 4.340 -0.235 0.000 0.280 26 L C 1.226 178.117 176.870 0.035 0.000 1.229 26 L CA 1.967 56.841 54.840 0.057 0.000 0.919 26 L CB -0.841 41.243 42.059 0.043 0.000 1.168 26 L HN 1.037 nan 8.230 nan 0.000 0.496 27 G N 2.777 111.575 108.800 -0.004 0.000 2.258 27 G HA2 -0.259 3.560 3.960 -0.235 0.000 0.233 27 G HA3 -0.259 3.560 3.960 -0.235 0.000 0.233 27 G C 0.220 175.111 174.900 -0.015 0.000 1.006 27 G CA 0.122 45.213 45.100 -0.015 0.000 0.620 27 G HN 0.757 nan 8.290 nan 0.000 0.511 28 D N 1.421 121.822 120.400 0.002 0.000 2.525 28 D HA 0.336 4.835 4.640 -0.235 0.000 0.235 28 D C 0.903 177.174 176.300 -0.048 0.000 1.137 28 D CA 0.403 54.394 54.000 -0.016 0.000 0.868 28 D CB 0.483 41.287 40.800 0.007 0.000 1.180 28 D HN 0.239 nan 8.370 nan 0.000 0.465 29 I N 3.188 123.723 120.570 -0.059 0.000 2.359 29 I HA 0.322 4.351 4.170 -0.235 0.000 0.294 29 I C -0.088 175.984 176.117 -0.074 0.000 0.987 29 I CA -0.577 60.693 61.300 -0.051 0.000 1.225 29 I CB 0.806 38.784 38.000 -0.038 0.000 1.366 29 I HN 0.149 nan 8.210 nan 0.000 0.466 30 L N 5.310 126.518 121.223 -0.025 0.000 2.388 30 L HA 0.613 4.812 4.340 -0.235 0.000 0.264 30 L C 0.053 177.027 176.870 0.173 0.000 0.998 30 L CA -0.367 54.471 54.840 -0.004 0.000 0.817 30 L CB 2.092 44.056 42.059 -0.158 0.000 1.338 30 L HN 0.448 nan 8.230 nan 0.000 0.414 31 T N 1.085 115.772 114.554 0.222 0.000 2.829 31 T HA 0.710 4.920 4.350 -0.235 0.000 0.280 31 T C -0.607 174.311 174.700 0.364 0.000 0.999 31 T CA -0.564 61.703 62.100 0.278 0.000 0.983 31 T CB 1.987 70.988 68.868 0.221 0.000 0.968 31 T HN 0.243 nan 8.240 nan 0.000 0.446 32 V N 3.622 123.787 119.914 0.418 0.000 2.487 32 V HA 0.381 4.361 4.120 -0.235 0.000 0.298 32 V C 0.339 176.607 176.094 0.289 0.000 1.028 32 V CA -1.141 61.405 62.300 0.409 0.000 0.860 32 V CB 1.740 33.892 31.823 0.548 0.000 0.991 32 V HN 0.895 nan 8.190 nan 0.000 0.427 33 N N 3.678 122.500 118.700 0.203 0.000 2.497 33 N HA 0.067 4.666 4.740 -0.235 0.000 0.268 33 N C 1.161 176.753 175.510 0.136 0.000 1.171 33 N CA -0.235 52.884 53.050 0.115 0.000 0.948 33 N CB 0.881 39.422 38.487 0.090 0.000 1.069 33 N HN 0.753 nan 8.380 nan 0.000 0.460 34 K N 3.184 123.608 120.400 0.039 0.000 2.113 34 K HA -0.152 4.027 4.320 -0.235 0.000 0.208 34 K C 1.673 178.369 176.600 0.160 0.000 1.047 34 K CA 1.773 58.128 56.287 0.114 0.000 0.928 34 K CB -0.362 32.119 32.500 -0.033 0.000 0.716 34 K HN 0.758 nan 8.250 nan 0.000 0.446 35 G N -0.115 108.745 108.800 0.100 0.000 2.432 35 G HA2 -0.213 3.606 3.960 -0.235 0.000 0.219 35 G HA3 -0.213 3.606 3.960 -0.235 0.000 0.219 35 G C 1.406 176.370 174.900 0.107 0.000 1.135 35 G CA 0.906 46.060 45.100 0.090 0.000 0.767 35 G HN 0.325 nan 8.290 nan 0.000 0.550 36 S N 0.544 116.321 115.700 0.128 0.000 2.359 36 S HA -0.063 4.266 4.470 -0.235 0.000 0.224 36 S C 2.269 176.969 174.600 0.167 0.000 1.035 36 S CA 1.038 59.318 58.200 0.132 0.000 1.018 36 S CB -0.252 63.034 63.200 0.143 0.000 0.876 36 S HN 0.322 nan 8.310 nan 0.000 0.448 37 L N 0.928 122.285 121.223 0.223 0.000 2.072 37 L HA -0.039 4.160 4.340 -0.235 0.000 0.205 37 L C 2.360 179.386 176.870 0.260 0.000 1.079 37 L CA 0.598 55.619 54.840 0.303 0.000 0.752 37 L CB -0.675 41.554 42.059 0.284 0.000 0.906 37 L HN 0.165 nan 8.230 nan 0.000 0.436 38 V N 0.404 120.428 119.914 0.183 0.000 2.255 38 V HA -0.319 3.660 4.120 -0.235 0.000 0.247 38 V C 2.486 178.614 176.094 0.056 0.000 1.051 38 V CA 1.946 64.316 62.300 0.116 0.000 1.018 38 V CB -1.008 30.872 31.823 0.094 0.000 0.641 38 V HN 0.500 nan 8.190 nan 0.000 0.445 39 A N -1.034 121.819 122.820 0.054 0.000 2.264 39 A HA 0.096 4.275 4.320 -0.235 0.000 0.207 39 A C 1.795 179.367 177.584 -0.020 0.000 1.196 39 A CA 0.866 52.913 52.037 0.016 0.000 0.778 39 A CB -0.470 18.547 19.000 0.028 0.000 0.779 39 A HN 0.557 nan 8.150 nan 0.000 0.483 40 L N -1.882 119.315 121.223 -0.043 0.000 2.766 40 L HA 0.258 4.457 4.340 -0.235 0.000 0.242 40 L C 1.316 177.899 176.870 -0.478 0.000 1.136 40 L CA 0.534 55.256 54.840 -0.197 0.000 0.933 40 L CB 0.060 42.074 42.059 -0.075 0.000 1.241 40 L HN 0.540 nan 8.230 nan 0.000 0.522 41 G N 0.752 109.377 108.800 -0.291 0.000 2.212 41 G HA2 -0.292 3.527 3.960 -0.235 0.000 0.255 41 G HA3 -0.292 3.527 3.960 -0.235 0.000 0.255 41 G C -0.236 174.475 174.900 -0.314 0.000 1.062 41 G CA -0.356 44.576 45.100 -0.280 0.000 0.815 41 G HN 0.177 nan 8.290 nan 0.000 0.497 42 F N 2.506 122.458 119.950 0.003 0.000 2.434 42 F HA 0.473 4.855 4.527 -0.242 0.000 0.316 42 F C 1.233 177.027 175.800 -0.009 0.000 1.222 42 F CA -0.775 57.219 58.000 -0.010 0.000 1.207 42 F CB 0.274 39.264 39.000 -0.018 0.000 1.466 42 F HN 0.342 nan 8.300 nan 0.000 0.545 43 S N -1.380 114.409 115.700 0.149 0.000 2.686 43 S HA 0.466 4.795 4.470 -0.235 0.000 0.270 43 S C 0.251 174.903 174.600 0.087 0.000 1.194 43 S CA -0.411 57.846 58.200 0.095 0.000 0.990 43 S CB 1.394 64.629 63.200 0.058 0.000 1.029 43 S HN 0.443 nan 8.310 nan 0.000 0.560 44 D N -0.828 119.599 120.400 0.045 0.000 2.954 44 D HA -0.095 4.404 4.640 -0.235 0.000 0.200 44 D C 0.781 177.075 176.300 -0.010 0.000 1.022 44 D CA 1.566 55.581 54.000 0.025 0.000 1.003 44 D CB -1.724 39.101 40.800 0.041 0.000 1.073 44 D HN 1.632 nan 8.370 nan 0.000 0.438 45 G N 0.569 109.349 108.800 -0.034 0.000 2.221 45 G HA2 -0.406 3.413 3.960 -0.235 0.000 0.265 45 G HA3 -0.406 3.413 3.960 -0.235 0.000 0.265 45 G C 0.850 175.638 174.900 -0.187 0.000 1.041 45 G CA 1.038 46.069 45.100 -0.115 0.000 0.807 45 G HN 0.431 nan 8.290 nan 0.000 0.502 46 Q N 0.094 119.782 119.800 -0.186 0.000 2.291 46 Q HA -0.026 4.173 4.340 -0.235 0.000 0.206 46 Q C 2.528 178.296 176.000 -0.387 0.000 0.976 46 Q CA 1.610 57.241 55.803 -0.286 0.000 0.875 46 Q CB -0.086 28.402 28.738 -0.418 0.000 0.927 46 Q HN 0.861 nan 8.270 nan 0.000 0.450 47 E N 0.085 120.015 120.200 -0.451 0.000 2.219 47 E HA -0.236 3.973 4.350 -0.235 0.000 0.198 47 E C 1.314 177.530 176.600 -0.640 0.000 0.998 47 E CA 1.550 57.614 56.400 -0.560 0.000 0.818 47 E CB -0.203 28.904 29.700 -0.987 0.000 0.741 47 E HN 0.357 nan 8.360 nan 0.000 0.477 48 A N 0.817 123.253 122.820 -0.640 0.000 2.178 48 A HA 0.113 4.292 4.320 -0.235 0.000 0.211 48 A C 1.443 178.908 177.584 -0.199 0.000 1.157 48 A CA -0.071 51.598 52.037 -0.614 0.000 0.780 48 A CB 0.096 18.836 19.000 -0.434 0.000 0.828 48 A HN 0.033 nan 8.150 nan 0.000 0.476 49 R N 0.158 120.548 120.500 -0.182 0.000 2.651 49 R HA 0.194 4.393 4.340 -0.235 0.000 0.282 49 R C -2.144 174.072 176.300 -0.139 0.000 1.565 49 R CA -1.583 54.453 56.100 -0.106 0.000 1.661 49 R CB 1.071 31.312 30.300 -0.099 0.000 1.189 49 R HN 0.227 nan 8.270 nan 0.000 0.621 50 P HA -0.229 nan 4.420 nan 0.000 0.218 50 P C 0.958 178.143 177.300 -0.193 0.000 1.148 50 P CA 1.221 64.208 63.100 -0.189 0.000 0.822 50 P CB 0.316 31.917 31.700 -0.166 0.000 0.784 51 E N 0.887 121.013 120.200 -0.124 0.000 2.267 51 E HA -0.200 4.009 4.350 -0.235 0.000 0.197 51 E C 1.214 177.740 176.600 -0.124 0.000 0.998 51 E CA 1.111 57.441 56.400 -0.117 0.000 0.830 51 E CB -0.751 28.905 29.700 -0.074 0.000 0.751 51 E HN 0.292 nan 8.360 nan 0.000 0.491 52 E N 0.354 120.472 120.200 -0.137 0.000 2.482 52 E HA 0.075 4.284 4.350 -0.235 0.000 0.196 52 E C 1.969 178.484 176.600 -0.141 0.000 1.047 52 E CA 0.283 56.613 56.400 -0.117 0.000 0.869 52 E CB 0.083 29.713 29.700 -0.117 0.000 0.836 52 E HN 0.481 nan 8.360 nan 0.000 0.520 53 I N -0.792 119.640 120.570 -0.230 0.000 3.526 53 I HA 0.056 4.086 4.170 -0.235 0.000 0.294 53 I C 1.713 177.788 176.117 -0.071 0.000 1.229 53 I CA 0.594 61.739 61.300 -0.258 0.000 1.408 53 I CB 0.325 38.019 38.000 -0.511 0.000 1.127 53 I HN 0.177 nan 8.210 nan 0.000 0.439 54 G N 1.157 109.865 108.800 -0.154 0.000 5.353 54 G HA2 -0.291 3.528 3.960 -0.235 0.000 0.283 54 G HA3 -0.291 3.528 3.960 -0.235 0.000 0.283 54 G C -0.386 174.243 174.900 -0.452 0.000 1.457 54 G CA -0.101 44.886 45.100 -0.188 0.000 0.951 54 G HN 0.239 nan 8.290 nan 0.000 0.731 55 W N 0.658 121.875 121.300 -0.139 0.000 2.819 55 W HA 0.822 5.496 4.660 0.023 0.000 0.337 55 W C -0.053 176.275 176.519 -0.319 0.000 1.077 55 W CA -0.862 56.343 57.345 -0.235 0.000 1.226 55 W CB 1.544 30.906 29.460 -0.164 0.000 1.419 55 W HN 0.402 nan 8.180 nan 0.000 0.502 56 L N 2.718 123.705 121.223 -0.393 0.000 2.323 56 L HA 0.538 4.737 4.340 -0.235 0.000 0.265 56 L C -0.324 176.207 176.870 -0.565 0.000 1.012 56 L CA -1.001 53.492 54.840 -0.577 0.000 0.820 56 L CB 1.833 43.311 42.059 -0.968 0.000 1.334 56 L HN 0.406 nan 8.230 nan 0.000 0.427 57 N N 0.497 119.062 118.700 -0.224 0.000 2.448 57 N HA 0.697 5.296 4.740 -0.235 0.000 0.279 57 N C -1.028 174.597 175.510 0.191 0.000 1.025 57 N CA -0.058 52.997 53.050 0.008 0.000 0.898 57 N CB 2.314 40.833 38.487 0.052 0.000 1.303 57 N HN 0.786 nan 8.380 nan 0.000 0.495 58 G N 1.334 110.369 108.800 0.392 0.000 2.634 58 G HA2 0.274 4.093 3.960 -0.235 0.000 0.309 58 G HA3 0.274 4.093 3.960 -0.235 0.000 0.309 58 G C -2.383 172.758 174.900 0.403 0.000 1.299 58 G CA -0.455 44.898 45.100 0.421 0.000 0.798 58 G HN 0.397 nan 8.290 nan 0.000 0.490 59 Y N 1.459 121.879 120.300 0.200 0.000 2.328 59 Y HA 0.597 5.005 4.550 -0.237 0.000 0.337 59 Y C -0.086 175.861 175.900 0.079 0.000 0.966 59 Y CA -1.570 56.604 58.100 0.124 0.000 1.136 59 Y CB 1.574 40.092 38.460 0.096 0.000 1.170 59 Y HN 0.399 nan 8.280 nan 0.000 0.470 60 N N 5.815 124.235 118.700 -0.468 0.000 2.421 60 N HA -0.004 4.595 4.740 -0.235 0.000 0.260 60 N C 0.703 175.732 175.510 -0.801 0.000 1.173 60 N CA 0.346 53.106 53.050 -0.483 0.000 0.960 60 N CB 0.460 38.787 38.487 -0.267 0.000 1.273 60 N HN 0.810 nan 8.380 nan 0.000 0.497 61 E N 1.582 121.431 120.200 -0.584 0.000 2.219 61 E HA -0.146 4.064 4.350 -0.235 0.000 0.198 61 E C 0.757 177.224 176.600 -0.222 0.000 0.998 61 E CA 1.412 57.586 56.400 -0.377 0.000 0.818 61 E CB 0.108 29.757 29.700 -0.086 0.000 0.741 61 E HN 0.610 nan 8.360 nan 0.000 0.477 62 T N -0.050 114.392 114.554 -0.187 0.000 2.939 62 T HA -0.061 4.149 4.350 -0.235 0.000 0.254 62 T C 2.100 176.750 174.700 -0.084 0.000 1.041 62 T CA 1.625 63.666 62.100 -0.099 0.000 1.142 62 T CB -0.094 68.734 68.868 -0.066 0.000 0.874 62 T HN 0.355 nan 8.240 nan 0.000 0.452 63 T N -1.256 113.240 114.554 -0.095 0.000 3.037 63 T HA 0.403 4.612 4.350 -0.235 0.000 0.252 63 T C 1.843 176.524 174.700 -0.033 0.000 1.073 63 T CA 0.826 62.903 62.100 -0.038 0.000 1.091 63 T CB -0.056 68.835 68.868 0.039 0.000 0.935 63 T HN 0.521 nan 8.240 nan 0.000 0.488 64 G N 1.074 109.805 108.800 -0.115 0.000 2.141 64 G HA2 -0.191 3.628 3.960 -0.235 0.000 0.242 64 G HA3 -0.191 3.628 3.960 -0.235 0.000 0.242 64 G C -0.296 174.712 174.900 0.180 0.000 0.982 64 G CA 0.133 45.260 45.100 0.044 0.000 0.662 64 G HN 0.674 nan 8.290 nan 0.000 0.527 65 E N -0.770 119.459 120.200 0.047 0.000 2.243 65 E HA 0.743 4.952 4.350 -0.235 0.000 0.260 65 E C 0.270 176.981 176.600 0.186 0.000 0.985 65 E CA -1.010 55.470 56.400 0.134 0.000 0.858 65 E CB 1.483 31.233 29.700 0.085 0.000 1.210 65 E HN 0.325 nan 8.360 nan 0.000 0.411 66 R N 0.165 120.796 120.500 0.218 0.000 2.750 66 R HA 0.736 4.935 4.340 -0.235 0.000 0.281 66 R C -0.673 175.743 176.300 0.192 0.000 0.972 66 R CA -0.289 55.958 56.100 0.244 0.000 0.912 66 R CB 1.644 32.098 30.300 0.258 0.000 1.187 66 R HN 0.672 nan 8.270 nan 0.000 0.464 67 G N 1.690 110.628 108.800 0.229 0.000 2.333 67 G HA2 0.089 3.908 3.960 -0.235 0.000 0.288 67 G HA3 0.089 3.908 3.960 -0.235 0.000 0.288 67 G C -1.807 173.260 174.900 0.279 0.000 1.286 67 G CA -0.779 44.446 45.100 0.208 0.000 0.865 67 G HN 0.554 nan 8.290 nan 0.000 0.506 68 D N 0.055 120.590 120.400 0.225 0.000 2.283 68 D HA 0.694 5.193 4.640 -0.235 0.000 0.248 68 D C -0.431 176.110 176.300 0.401 0.000 1.072 68 D CA 0.576 54.697 54.000 0.202 0.000 0.929 68 D CB 1.611 42.469 40.800 0.097 0.000 1.182 68 D HN 0.555 nan 8.370 nan 0.000 0.433 69 F N -2.436 117.660 119.950 0.243 0.000 2.703 69 F HA 0.457 4.843 4.527 -0.235 0.000 0.308 69 F C -3.199 172.409 175.800 -0.319 0.000 1.126 69 F CA -2.532 55.449 58.000 -0.031 0.000 0.959 69 F CB 0.896 39.839 39.000 -0.094 0.000 1.297 69 F HN -0.051 nan 8.300 nan 0.000 0.441 70 P HA 0.260 nan 4.420 nan 0.000 0.276 70 P C 0.620 177.696 177.300 -0.373 0.000 1.230 70 P CA 0.026 62.545 63.100 -0.969 0.000 0.776 70 P CB 1.420 32.499 31.700 -1.036 0.000 0.888 71 G N 1.964 110.514 108.800 -0.416 0.000 2.471 71 G HA2 -0.185 3.634 3.960 -0.235 0.000 0.219 71 G HA3 -0.185 3.634 3.960 -0.235 0.000 0.219 71 G C 1.117 175.945 174.900 -0.119 0.000 1.125 71 G CA 0.945 45.889 45.100 -0.259 0.000 0.775 71 G HN 0.566 nan 8.290 nan 0.000 0.548 72 T N -3.349 111.147 114.554 -0.097 0.000 3.148 72 T HA 0.097 4.307 4.350 -0.235 0.000 0.253 72 T C 1.585 176.306 174.700 0.035 0.000 1.134 72 T CA 0.280 62.356 62.100 -0.039 0.000 1.051 72 T CB -0.298 68.517 68.868 -0.087 0.000 0.959 72 T HN 0.270 nan 8.240 nan 0.000 0.525 73 Y N 1.380 121.664 120.300 -0.027 0.000 2.458 73 Y HA 0.438 4.855 4.550 -0.221 0.000 0.256 73 Y C 1.067 176.994 175.900 0.044 0.000 1.159 73 Y CA -0.941 57.223 58.100 0.107 0.000 1.261 73 Y CB 0.611 39.093 38.460 0.036 0.000 1.119 73 Y HN 0.293 nan 8.280 nan 0.000 0.524 74 V N -2.226 117.771 119.914 0.139 0.000 3.181 74 V HA 0.624 4.603 4.120 -0.235 0.000 0.314 74 V C -0.667 175.497 176.094 0.117 0.000 1.173 74 V CA -1.181 61.184 62.300 0.108 0.000 1.052 74 V CB 2.409 34.314 31.823 0.137 0.000 1.123 74 V HN 0.014 nan 8.190 nan 0.000 0.454 75 E N 0.376 120.688 120.200 0.186 0.000 2.274 75 E HA 0.317 4.526 4.350 -0.235 0.000 0.269 75 E C -2.096 174.667 176.600 0.272 0.000 0.891 75 E CA -0.711 55.793 56.400 0.174 0.000 0.784 75 E CB 1.960 31.688 29.700 0.047 0.000 1.225 75 E HN 0.794 nan 8.360 nan 0.000 0.412 76 Y N 5.928 126.325 120.300 0.161 0.000 2.544 76 Y HA 0.111 4.520 4.550 -0.236 0.000 0.330 76 Y C 0.786 176.646 175.900 -0.067 0.000 1.136 76 Y CA 0.536 58.633 58.100 -0.004 0.000 1.417 76 Y CB 0.490 38.938 38.460 -0.021 0.000 1.229 76 Y HN 0.617 nan 8.280 nan 0.000 0.532 77 I N 2.683 122.846 120.570 -0.678 0.000 4.240 77 I HA 0.672 4.701 4.170 -0.235 0.000 0.331 77 I C 0.701 176.439 176.117 -0.632 0.000 1.381 77 I CA 0.384 61.386 61.300 -0.496 0.000 1.136 77 I CB 0.186 38.034 38.000 -0.253 0.000 1.137 77 I HN 0.763 nan 8.210 nan 0.000 0.411 78 G N 2.490 110.586 108.800 -1.174 0.000 2.250 78 G HA2 0.099 3.918 3.960 -0.235 0.000 0.252 78 G HA3 0.099 3.918 3.960 -0.235 0.000 0.252 78 G C -1.048 173.647 174.900 -0.342 0.000 1.325 78 G CA -0.390 44.310 45.100 -0.666 0.000 1.091 78 G HN 0.653 nan 8.290 nan 0.000 0.476 79 R N -0.370 120.072 120.500 -0.096 0.000 2.795 79 R HA 0.862 5.062 4.340 -0.235 0.000 0.268 79 R C -0.627 175.651 176.300 -0.037 0.000 1.041 79 R CA -0.422 55.676 56.100 -0.004 0.000 0.927 79 R CB 1.948 32.298 30.300 0.084 0.000 1.235 79 R HN 1.337 nan 8.270 nan 0.000 0.463 80 K N 0.000 120.375 120.400 -0.042 0.000 0.000 80 K HA 0.000 4.179 4.320 -0.235 0.000 0.000 80 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 80 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 80 K HN 0.000 nan 8.250 nan 0.000 0.000