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 2fjg_1_V DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPKK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.117 176.094 0.038 0.000 1.182 14 V CA 0.000 62.318 62.300 0.030 0.000 1.235 14 V CB 0.000 31.840 31.823 0.029 0.000 1.184 15 V N 4.604 124.545 119.914 0.045 0.000 2.455 15 V HA 0.274 4.394 4.120 -0.000 0.000 0.273 15 V C 0.656 176.795 176.094 0.074 0.000 1.045 15 V CA -0.386 61.945 62.300 0.051 0.000 0.976 15 V CB 1.098 32.950 31.823 0.048 0.000 0.993 15 V HN 0.796 nan 8.190 nan 0.000 0.475 16 K N 3.344 123.787 120.400 0.072 0.000 2.270 16 K HA 0.162 4.482 4.320 -0.000 0.000 0.276 16 K C 0.784 177.471 176.600 0.146 0.000 1.023 16 K CA -0.326 56.023 56.287 0.103 0.000 0.955 16 K CB 0.581 33.126 32.500 0.074 0.000 0.975 16 K HN 0.581 nan 8.250 nan 0.000 0.471 17 F N 3.146 123.117 119.950 0.035 0.000 2.043 17 F HA -0.319 4.208 4.527 -0.000 0.000 0.297 17 F C 1.701 177.549 175.800 0.081 0.000 1.118 17 F CA 1.878 59.912 58.000 0.056 0.000 1.202 17 F CB -0.094 38.928 39.000 0.037 0.000 0.965 17 F HN 0.496 nan 8.300 nan 0.000 0.482 18 M N 0.547 120.050 119.600 -0.162 0.000 2.202 18 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 18 M C 1.771 177.998 176.300 -0.121 0.000 1.063 18 M CA 1.443 56.589 55.300 -0.256 0.000 1.097 18 M CB -1.534 30.990 32.600 -0.126 0.000 1.382 18 M HN 0.197 nan 8.290 nan 0.000 0.413 19 D N 0.063 120.436 120.400 -0.044 0.000 2.078 19 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 19 D C 2.266 178.556 176.300 -0.016 0.000 0.990 19 D CA 1.283 55.272 54.000 -0.017 0.000 0.827 19 D CB -0.446 40.360 40.800 0.010 0.000 0.975 19 D HN 0.183 nan 8.370 nan 0.000 0.451 20 V N 0.537 120.449 119.914 -0.005 0.000 2.255 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 20 V C 2.239 178.312 176.094 -0.035 0.000 1.051 20 V CA 1.668 63.969 62.300 0.003 0.000 1.018 20 V CB -0.924 30.926 31.823 0.045 0.000 0.641 20 V HN 0.172 nan 8.190 nan 0.000 0.445 21 Y N 0.905 121.067 120.300 -0.230 0.000 2.040 21 Y HA -0.360 4.190 4.550 -0.000 0.000 0.275 21 Y C 2.870 178.676 175.900 -0.157 0.000 1.171 21 Y CA 2.476 60.418 58.100 -0.262 0.000 1.123 21 Y CB -0.267 37.860 38.460 -0.554 0.000 0.963 21 Y HN 0.264 nan 8.280 nan 0.000 0.493 22 Q N -0.513 119.321 119.800 0.056 0.000 2.084 22 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 22 Q C 2.156 178.106 176.000 -0.085 0.000 0.978 22 Q CA 1.620 57.418 55.803 -0.009 0.000 0.844 22 Q CB -0.202 28.514 28.738 -0.037 0.000 0.898 22 Q HN 0.465 nan 8.270 nan 0.000 0.426 23 R N -0.392 120.075 120.500 -0.056 0.000 2.307 23 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 23 R C 1.791 178.099 176.300 0.013 0.000 1.000 23 R CA 0.735 56.819 56.100 -0.028 0.000 1.023 23 R CB 0.123 30.439 30.300 0.027 0.000 0.908 23 R HN 0.042 nan 8.270 nan 0.000 0.473 24 S N -0.664 115.018 115.700 -0.030 0.000 2.526 24 S HA 0.052 4.522 4.470 -0.000 0.000 0.220 24 S C 0.020 174.615 174.600 -0.009 0.000 1.017 24 S CA -0.610 57.594 58.200 0.006 0.000 0.930 24 S CB 0.228 63.391 63.200 -0.061 0.000 0.856 24 S HN 0.270 nan 8.310 nan 0.000 0.497 25 Y N 1.522 121.690 120.300 -0.219 0.000 2.304 25 Y HA 0.355 4.905 4.550 -0.000 0.000 0.327 25 Y C 0.599 176.455 175.900 -0.073 0.000 1.209 25 Y CA -0.911 57.070 58.100 -0.197 0.000 1.299 25 Y CB 0.622 38.948 38.460 -0.224 0.000 1.249 25 Y HN 0.168 nan 8.280 nan 0.000 0.519 26 c N 8.904 127.158 118.600 -0.577 0.000 1.279 26 c HA -0.065 4.505 4.570 -0.000 0.000 0.485 26 c C -0.352 173.815 174.090 0.129 0.000 1.403 26 c CA 0.705 56.880 56.329 -0.257 0.000 1.738 26 c CB -2.789 39.413 42.510 -0.514 0.000 3.179 26 c HN 0.945 nan 8.230 nan 0.000 0.591 27 H N 3.052 122.102 119.070 -0.034 0.000 2.960 27 H HA 0.628 5.184 4.556 -0.000 0.000 0.323 27 H C -3.245 172.092 175.328 0.015 0.000 1.326 27 H CA -2.665 53.395 56.048 0.020 0.000 1.124 27 H CB 0.025 29.813 29.762 0.043 0.000 1.853 27 H HN 0.186 nan 8.280 nan 0.000 0.536 28 P HA 0.289 nan 4.420 nan 0.000 0.271 28 P C -0.350 176.814 177.300 -0.226 0.000 1.226 28 P CA 0.098 63.173 63.100 -0.043 0.000 0.765 28 P CB 0.498 32.217 31.700 0.032 0.000 0.835 29 I N 1.137 121.553 120.570 -0.256 0.000 2.647 29 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 29 I C 0.096 176.116 176.117 -0.160 0.000 1.078 29 I CA -1.203 59.935 61.300 -0.269 0.000 1.048 29 I CB 1.902 39.688 38.000 -0.357 0.000 1.239 29 I HN 0.198 nan 8.210 nan 0.000 0.421 30 E N 4.435 124.562 120.200 -0.122 0.000 2.480 30 E HA 0.088 4.438 4.350 -0.000 0.000 0.258 30 E C -1.145 175.394 176.600 -0.102 0.000 0.984 30 E CA 0.640 56.982 56.400 -0.098 0.000 0.930 30 E CB 0.599 30.255 29.700 -0.074 0.000 0.936 30 E HN 0.518 nan 8.360 nan 0.000 0.466 31 T N 4.708 119.198 114.554 -0.108 0.000 2.916 31 T HA 0.347 4.696 4.350 -0.000 0.000 0.298 31 T C -0.357 174.281 174.700 -0.104 0.000 1.031 31 T CA -0.678 61.359 62.100 -0.106 0.000 0.993 31 T CB 0.721 69.515 68.868 -0.125 0.000 1.045 31 T HN 0.330 nan 8.240 nan 0.000 0.454 32 L N 3.134 124.305 121.223 -0.087 0.000 2.255 32 L HA 0.612 4.952 4.340 -0.000 0.000 0.289 32 L C -0.617 176.205 176.870 -0.080 0.000 1.046 32 L CA -0.830 53.958 54.840 -0.086 0.000 0.816 32 L CB 0.964 42.983 42.059 -0.066 0.000 1.197 32 L HN 0.333 nan 8.230 nan 0.000 0.427 33 V N 2.168 122.021 119.914 -0.101 0.000 2.409 33 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 33 V C -0.235 175.823 176.094 -0.060 0.000 1.020 33 V CA -0.741 61.512 62.300 -0.079 0.000 0.848 33 V CB 2.087 33.852 31.823 -0.098 0.000 0.990 33 V HN 0.638 nan 8.190 nan 0.000 0.430 34 D N 2.925 123.322 120.400 -0.004 0.000 2.425 34 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 34 D C 1.044 177.405 176.300 0.102 0.000 1.147 34 D CA 0.220 54.247 54.000 0.046 0.000 0.879 34 D CB 0.984 41.825 40.800 0.070 0.000 1.179 34 D HN 0.460 nan 8.370 nan 0.000 0.456 35 I N 3.048 123.689 120.570 0.118 0.000 2.286 35 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 35 I C 1.704 177.958 176.117 0.229 0.000 1.115 35 I CA 0.519 61.897 61.300 0.131 0.000 1.392 35 I CB -0.167 37.782 38.000 -0.086 0.000 1.065 35 I HN 0.519 nan 8.210 nan 0.000 0.418 36 F N 1.186 121.207 119.950 0.117 0.000 2.161 36 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 36 F C 2.596 178.472 175.800 0.127 0.000 1.089 36 F CA 1.711 59.813 58.000 0.170 0.000 1.282 36 F CB -0.312 38.787 39.000 0.165 0.000 1.010 36 F HN 0.120 nan 8.300 nan 0.000 0.485 37 Q N -0.675 119.287 119.800 0.271 0.000 2.245 37 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 37 Q C 1.942 177.985 176.000 0.072 0.000 0.955 37 Q CA 0.832 56.724 55.803 0.149 0.000 0.870 37 Q CB -0.041 28.766 28.738 0.115 0.000 0.945 37 Q HN 0.317 nan 8.270 nan 0.000 0.461 38 E N -0.262 119.997 120.200 0.099 0.000 2.208 38 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 38 E C -0.085 176.399 176.600 -0.193 0.000 0.988 38 E CA 0.999 57.409 56.400 0.017 0.000 0.828 38 E CB 0.199 30.038 29.700 0.232 0.000 0.763 38 E HN 0.342 nan 8.360 nan 0.000 0.478 39 Y N -0.533 119.726 120.300 -0.069 0.000 2.535 39 Y HA 0.223 4.773 4.550 -0.000 0.000 0.351 39 Y C -1.829 173.962 175.900 -0.183 0.000 1.050 39 Y CA -1.798 56.217 58.100 -0.141 0.000 1.168 39 Y CB 1.671 40.002 38.460 -0.216 0.000 1.116 39 Y HN -0.017 nan 8.280 nan 0.000 0.654 40 P HA -0.163 nan 4.420 nan 0.000 0.220 40 P C 1.254 178.488 177.300 -0.110 0.000 1.148 40 P CA 1.600 64.653 63.100 -0.078 0.000 0.803 40 P CB 0.314 32.000 31.700 -0.022 0.000 0.782 41 D N -0.083 120.284 120.400 -0.056 0.000 2.371 41 D HA -0.132 4.508 4.640 -0.000 0.000 0.221 41 D C 0.343 176.628 176.300 -0.025 0.000 0.986 41 D CA 0.679 54.663 54.000 -0.027 0.000 0.899 41 D CB -0.283 40.517 40.800 -0.000 0.000 0.902 41 D HN 0.252 nan 8.370 nan 0.000 0.530 42 E N 0.612 120.767 120.200 -0.075 0.000 2.698 42 E HA 0.146 4.496 4.350 -0.000 0.000 0.242 42 E C 0.769 177.319 176.600 -0.083 0.000 1.243 42 E CA -0.319 56.074 56.400 -0.012 0.000 1.483 42 E CB 0.433 30.151 29.700 0.030 0.000 1.495 42 E HN 0.391 nan 8.360 nan 0.000 0.440 43 I N -2.397 118.130 120.570 -0.071 0.000 3.578 43 I HA 0.008 4.178 4.170 -0.000 0.000 0.295 43 I C 1.204 177.446 176.117 0.208 0.000 1.280 43 I CA 0.612 61.965 61.300 0.089 0.000 1.347 43 I CB 0.044 38.155 38.000 0.186 0.000 1.051 43 I HN -0.065 nan 8.210 nan 0.000 0.460 44 E N 0.135 120.425 120.200 0.150 0.000 2.418 44 E HA 0.000 4.350 4.350 -0.000 0.000 0.197 44 E C -0.435 176.037 176.600 -0.212 0.000 1.026 44 E CA 0.753 57.138 56.400 -0.025 0.000 0.862 44 E CB -0.349 29.291 29.700 -0.099 0.000 0.799 44 E HN 0.573 nan 8.360 nan 0.000 0.518 45 Y N -0.544 119.695 120.300 -0.103 0.000 2.549 45 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 45 Y C 0.053 175.828 175.900 -0.208 0.000 1.053 45 Y CA -1.327 56.604 58.100 -0.282 0.000 1.105 45 Y CB 1.235 39.329 38.460 -0.611 0.000 1.258 45 Y HN -0.214 nan 8.280 nan 0.000 0.478 46 I N 1.780 122.257 120.570 -0.156 0.000 2.530 46 I HA 0.382 4.552 4.170 -0.000 0.000 0.297 46 I C -1.256 174.705 176.117 -0.261 0.000 1.011 46 I CA -0.606 60.650 61.300 -0.074 0.000 1.107 46 I CB 1.463 39.439 38.000 -0.039 0.000 1.285 46 I HN 0.353 nan 8.210 nan 0.000 0.436 47 F N 4.612 124.676 119.950 0.191 0.000 2.450 47 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 47 F C 0.088 175.942 175.800 0.090 0.000 1.093 47 F CA -0.776 57.307 58.000 0.139 0.000 1.003 47 F CB 1.377 40.469 39.000 0.154 0.000 1.151 47 F HN 0.122 nan 8.300 nan 0.000 0.474 48 K N 3.936 124.480 120.400 0.239 0.000 2.376 48 K HA 0.400 4.720 4.320 -0.000 0.000 0.257 48 K C -2.733 173.949 176.600 0.138 0.000 0.939 48 K CA -2.086 54.289 56.287 0.147 0.000 0.809 48 K CB 1.905 34.456 32.500 0.086 0.000 1.121 48 K HN 0.244 nan 8.250 nan 0.000 0.425 49 P HA -0.011 nan 4.420 nan 0.000 0.271 49 P C 0.584 177.958 177.300 0.123 0.000 1.233 49 P CA -0.024 63.121 63.100 0.076 0.000 0.789 49 P CB 0.599 32.313 31.700 0.023 0.000 0.951 50 S N -0.592 115.170 115.700 0.104 0.000 2.489 50 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 50 S C 1.102 175.753 174.600 0.085 0.000 0.995 50 S CA 0.178 58.463 58.200 0.142 0.000 0.934 50 S CB -1.117 62.140 63.200 0.096 0.000 0.771 50 S HN 0.745 nan 8.310 nan 0.000 0.522 51 C N 0.325 119.633 119.300 0.015 0.000 2.971 51 C HA 0.968 5.428 4.460 -0.000 0.000 0.310 51 C C -0.496 174.420 174.990 -0.123 0.000 1.285 51 C CA -0.739 58.249 59.018 -0.051 0.000 1.593 51 C CB 1.229 28.943 27.740 -0.043 0.000 2.076 51 C HN 0.547 nan 8.230 nan 0.000 0.472 52 V N -2.574 117.207 119.914 -0.221 0.000 2.962 52 V HA 0.868 4.988 4.120 -0.000 0.000 0.313 52 V C -2.949 173.000 176.094 -0.242 0.000 1.099 52 V CA -1.951 60.170 62.300 -0.297 0.000 0.971 52 V CB 1.866 33.315 31.823 -0.625 0.000 1.028 52 V HN 0.889 nan 8.190 nan 0.000 0.430 53 P HA 0.489 nan 4.420 nan 0.000 0.288 53 P C -0.965 176.246 177.300 -0.149 0.000 1.363 53 P CA -0.048 62.967 63.100 -0.143 0.000 0.837 53 P CB 0.689 32.330 31.700 -0.100 0.000 0.981 54 L N 3.726 124.857 121.223 -0.152 0.000 2.334 54 L HA 0.524 4.864 4.340 -0.000 0.000 0.276 54 L C 0.782 177.581 176.870 -0.118 0.000 1.014 54 L CA -1.175 53.588 54.840 -0.129 0.000 0.815 54 L CB 1.578 43.551 42.059 -0.143 0.000 1.268 54 L HN 0.132 nan 8.230 nan 0.000 0.428 55 M N 3.734 123.281 119.600 -0.089 0.000 2.220 55 M HA 0.307 4.787 4.480 -0.000 0.000 0.343 55 M C -0.379 175.837 176.300 -0.140 0.000 1.470 55 M CA 0.287 55.536 55.300 -0.085 0.000 1.161 55 M CB 0.037 32.619 32.600 -0.029 0.000 1.737 55 M HN 0.452 nan 8.290 nan 0.000 0.464 56 R N 1.458 121.841 120.500 -0.195 0.000 2.771 56 R HA 0.427 4.767 4.340 -0.000 0.000 0.274 56 R C -1.125 175.083 176.300 -0.154 0.000 0.987 56 R CA -0.624 55.261 56.100 -0.359 0.000 0.908 56 R CB 1.571 31.631 30.300 -0.400 0.000 1.213 56 R HN 0.643 nan 8.270 nan 0.000 0.468 57 c N 1.687 120.288 118.600 0.001 0.000 2.638 57 c HA 0.486 5.056 4.570 -0.000 0.000 0.410 57 c C 1.173 175.251 174.090 -0.020 0.000 1.404 57 c CA 0.298 56.672 56.329 0.076 0.000 1.651 57 c CB -0.730 41.896 42.510 0.194 0.000 2.495 57 c HN 0.802 nan 8.230 nan 0.000 0.606 58 G N 1.551 110.318 108.800 -0.054 0.000 2.708 58 G HA2 0.845 4.805 3.960 -0.000 0.000 0.289 58 G HA3 0.845 4.805 3.960 -0.000 0.000 0.289 58 G C -0.505 174.372 174.900 -0.039 0.000 1.416 58 G CA 0.284 45.347 45.100 -0.063 0.000 0.829 58 G HN 1.512 nan 8.290 nan 0.000 0.480 59 G N -2.065 106.709 108.800 -0.044 0.000 2.384 59 G HA2 0.419 4.379 3.960 -0.000 0.000 0.668 59 G HA3 0.419 4.379 3.960 -0.000 0.000 0.668 59 G C -0.144 174.691 174.900 -0.108 0.000 1.280 59 G CA -0.077 45.000 45.100 -0.038 0.000 0.992 59 G HN 2.050 nan 8.290 nan 0.000 0.512 60 C N -1.665 117.542 119.300 -0.155 0.000 2.435 60 C HA 0.710 5.170 4.460 -0.000 0.000 0.333 60 C C 1.506 176.309 174.990 -0.311 0.000 1.202 60 C CA -0.242 58.672 59.018 -0.172 0.000 1.830 60 C CB 0.717 28.390 27.740 -0.111 0.000 2.326 60 C HN 1.040 nan 8.230 nan 0.000 0.507 61 c N 1.898 120.363 118.600 -0.225 0.000 2.791 61 c HA 0.166 4.736 4.570 -0.000 0.000 0.270 61 c C 1.445 175.536 174.090 0.003 0.000 1.257 61 c CA 0.087 56.289 56.329 -0.213 0.000 1.699 61 c CB -2.308 40.125 42.510 -0.127 0.000 1.904 61 c HN 1.034 nan 8.230 nan 0.000 0.603 62 N N 1.292 119.987 118.700 -0.009 0.000 2.809 62 N HA -0.178 4.562 4.740 -0.000 0.000 0.244 62 N C -0.036 175.525 175.510 0.085 0.000 1.018 62 N CA 2.110 55.190 53.050 0.049 0.000 0.917 62 N CB -0.626 37.912 38.487 0.085 0.000 1.130 62 N HN 0.572 nan 8.380 nan 0.000 0.591 63 D N -0.723 119.715 120.400 0.064 0.000 3.066 63 D HA 0.246 4.886 4.640 -0.000 0.000 0.225 63 D C 1.440 177.762 176.300 0.037 0.000 1.397 63 D CA 0.998 55.038 54.000 0.067 0.000 1.344 63 D CB 0.111 40.962 40.800 0.085 0.000 0.934 63 D HN 0.268 nan 8.370 nan 0.000 0.202 64 E N -1.440 118.773 120.200 0.022 0.000 2.515 64 E HA 0.156 4.506 4.350 -0.000 0.000 0.289 64 E C 1.381 177.984 176.600 0.005 0.000 1.085 64 E CA 0.422 56.830 56.400 0.013 0.000 2.145 64 E CB -0.861 28.851 29.700 0.019 0.000 2.346 64 E HN 0.200 nan 8.360 nan 0.000 1.120 65 G N 1.657 110.462 108.800 0.008 0.000 3.088 65 G HA2 0.357 4.317 3.960 -0.000 0.000 0.217 65 G HA3 0.357 4.317 3.960 -0.000 0.000 0.217 65 G C 0.293 175.195 174.900 0.003 0.000 1.159 65 G CA -0.357 44.745 45.100 0.004 0.000 0.760 65 G HN 0.021 nan 8.290 nan 0.000 0.550 66 L N 1.192 122.419 121.223 0.006 0.000 2.529 66 L HA 0.192 4.532 4.340 -0.000 0.000 0.287 66 L C 0.557 177.418 176.870 -0.014 0.000 1.241 66 L CA 0.623 55.464 54.840 0.002 0.000 0.857 66 L CB 0.553 42.619 42.059 0.012 0.000 1.113 66 L HN 0.433 nan 8.230 nan 0.000 0.504 67 E N 2.173 122.361 120.200 -0.021 0.000 2.367 67 E HA 0.219 4.569 4.350 -0.000 0.000 0.273 67 E C -1.651 174.923 176.600 -0.044 0.000 0.903 67 E CA -0.917 55.465 56.400 -0.031 0.000 0.764 67 E CB 2.054 31.743 29.700 -0.017 0.000 1.252 67 E HN 0.550 nan 8.360 nan 0.000 0.446 68 c N 4.040 122.608 118.600 -0.054 0.000 2.146 68 c HA 0.566 5.136 4.570 -0.000 0.000 0.338 68 c C -0.139 173.942 174.090 -0.016 0.000 1.074 68 c CA -0.123 56.169 56.329 -0.062 0.000 1.527 68 c CB -1.547 40.906 42.510 -0.095 0.000 1.915 68 c HN 0.441 nan 8.230 nan 0.000 0.453 69 V N 4.375 124.281 119.914 -0.013 0.000 2.919 69 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 69 V C -2.514 173.560 176.094 -0.033 0.000 1.077 69 V CA -2.327 59.969 62.300 -0.008 0.000 0.977 69 V CB 1.664 33.475 31.823 -0.020 0.000 1.039 69 V HN 0.610 nan 8.190 nan 0.000 0.441 70 P HA 0.280 nan 4.420 nan 0.000 0.278 70 P C 0.186 177.396 177.300 -0.150 0.000 1.238 70 P CA 0.138 63.104 63.100 -0.223 0.000 0.794 70 P CB 1.338 32.620 31.700 -0.696 0.000 0.955 71 T N -2.237 112.253 114.554 -0.105 0.000 3.170 71 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 71 T C 0.018 174.681 174.700 -0.062 0.000 0.992 71 T CA -0.214 61.845 62.100 -0.068 0.000 0.909 71 T CB -0.121 68.729 68.868 -0.030 0.000 1.133 71 T HN 0.436 nan 8.240 nan 0.000 0.530 72 E N 0.615 120.765 120.200 -0.085 0.000 2.522 72 E HA 0.263 4.613 4.350 -0.000 0.000 0.315 72 E C -1.441 175.121 176.600 -0.063 0.000 0.917 72 E CA -0.302 56.066 56.400 -0.053 0.000 0.796 72 E CB 2.054 31.742 29.700 -0.020 0.000 1.323 72 E HN 0.477 nan 8.360 nan 0.000 0.397 73 E N 0.707 120.877 120.200 -0.050 0.000 2.339 73 E HA 0.716 5.066 4.350 -0.000 0.000 0.262 73 E C -1.018 175.592 176.600 0.016 0.000 0.934 73 E CA -0.902 55.486 56.400 -0.021 0.000 0.802 73 E CB 2.145 31.815 29.700 -0.050 0.000 1.275 73 E HN 0.430 nan 8.360 nan 0.000 0.427 74 S N 0.499 116.227 115.700 0.047 0.000 2.552 74 S HA 0.404 4.874 4.470 -0.000 0.000 0.272 74 S C -1.164 173.471 174.600 0.058 0.000 1.150 74 S CA -1.110 57.115 58.200 0.042 0.000 0.849 74 S CB 0.915 64.138 63.200 0.038 0.000 1.113 74 S HN 0.448 nan 8.310 nan 0.000 0.458 75 N N 0.310 119.038 118.700 0.046 0.000 2.515 75 N HA 0.722 5.462 4.740 -0.000 0.000 0.279 75 N C -0.944 174.606 175.510 0.067 0.000 1.164 75 N CA -0.562 52.522 53.050 0.057 0.000 0.982 75 N CB 1.122 39.628 38.487 0.031 0.000 1.170 75 N HN 0.731 nan 8.380 nan 0.000 0.474 76 I N 0.053 120.683 120.570 0.101 0.000 2.619 76 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 76 I C -1.091 175.114 176.117 0.146 0.000 1.100 76 I CA -0.386 60.977 61.300 0.106 0.000 1.043 76 I CB 1.712 39.774 38.000 0.104 0.000 1.239 76 I HN 0.362 nan 8.210 nan 0.000 0.420 77 T N 8.119 122.736 114.554 0.103 0.000 2.794 77 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 77 T C -0.481 174.290 174.700 0.118 0.000 0.987 77 T CA -0.362 61.796 62.100 0.096 0.000 0.993 77 T CB 1.145 70.037 68.868 0.041 0.000 0.939 77 T HN 0.479 nan 8.240 nan 0.000 0.449 78 M N 2.168 121.867 119.600 0.165 0.000 2.572 78 M HA 0.358 4.838 4.480 -0.000 0.000 0.299 78 M C -0.701 175.673 176.300 0.123 0.000 1.205 78 M CA -0.747 54.645 55.300 0.155 0.000 0.876 78 M CB 2.809 35.541 32.600 0.220 0.000 1.728 78 M HN 0.424 nan 8.290 nan 0.000 0.458 79 Q N 2.933 122.784 119.800 0.085 0.000 2.349 79 Q HA 0.480 4.820 4.340 -0.000 0.000 0.254 79 Q C -1.188 174.864 176.000 0.087 0.000 0.980 79 Q CA -0.172 55.675 55.803 0.073 0.000 0.924 79 Q CB 0.984 29.751 28.738 0.049 0.000 1.209 79 Q HN 0.383 nan 8.270 nan 0.000 0.445 80 I N 2.857 123.493 120.570 0.112 0.000 2.474 80 I HA 0.267 4.436 4.170 -0.000 0.000 0.294 80 I C -0.025 176.197 176.117 0.175 0.000 1.005 80 I CA -1.026 60.363 61.300 0.149 0.000 1.113 80 I CB 1.611 39.716 38.000 0.175 0.000 1.289 80 I HN 0.682 nan 8.210 nan 0.000 0.436 81 M N 6.219 125.922 119.600 0.172 0.000 2.292 81 M HA 0.190 4.670 4.480 -0.000 0.000 0.342 81 M C -0.105 176.319 176.300 0.206 0.000 1.538 81 M CA 0.253 55.647 55.300 0.156 0.000 1.163 81 M CB -0.095 32.568 32.600 0.104 0.000 1.823 81 M HN 0.368 nan 8.290 nan 0.000 0.462 82 R N 5.420 126.032 120.500 0.186 0.000 2.234 82 R HA 0.509 4.849 4.340 -0.000 0.000 0.324 82 R C -1.081 175.275 176.300 0.094 0.000 1.054 82 R CA -0.011 56.148 56.100 0.100 0.000 0.912 82 R CB 0.551 30.925 30.300 0.123 0.000 1.030 82 R HN 0.722 nan 8.270 nan 0.000 0.455 83 I N 2.995 123.561 120.570 -0.007 0.000 2.389 83 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 83 I C -0.059 175.964 176.117 -0.155 0.000 0.999 83 I CA -0.610 60.663 61.300 -0.045 0.000 1.129 83 I CB 1.837 39.801 38.000 -0.060 0.000 1.288 83 I HN 0.301 nan 8.210 nan 0.000 0.444 84 K N 7.629 127.910 120.400 -0.198 0.000 2.267 84 K HA 0.355 4.675 4.320 -0.000 0.000 0.282 84 K C -2.440 174.012 176.600 -0.247 0.000 1.078 84 K CA -1.626 54.469 56.287 -0.320 0.000 0.903 84 K CB 0.878 33.198 32.500 -0.301 0.000 1.111 84 K HN 0.182 nan 8.250 nan 0.000 0.475 85 P HA -0.004 nan 4.420 nan 0.000 0.271 85 P C -0.848 176.111 177.300 -0.569 0.000 1.216 85 P CA 0.083 62.922 63.100 -0.435 0.000 0.776 85 P CB 0.447 31.852 31.700 -0.491 0.000 0.881 86 H N 0.664 119.708 119.070 -0.045 0.000 3.100 86 H HA -0.217 4.339 4.556 -0.000 0.000 0.271 86 H C 0.394 175.700 175.328 -0.036 0.000 1.116 86 H CA 1.442 57.469 56.048 -0.035 0.000 1.177 86 H CB -2.031 27.713 29.762 -0.030 0.000 1.294 86 H HN 0.622 nan 8.280 nan 0.000 0.334 87 Q N -0.634 119.153 119.800 -0.022 0.000 2.599 87 Q HA 0.456 4.796 4.340 -0.000 0.000 0.229 87 Q C 1.279 177.267 176.000 -0.020 0.000 0.800 87 Q CA 0.597 56.388 55.803 -0.020 0.000 0.937 87 Q CB 1.969 30.676 28.738 -0.051 0.000 1.285 87 Q HN 0.420 nan 8.270 nan 0.000 0.600 88 G N 0.584 109.362 108.800 -0.037 0.000 2.441 88 G HA2 0.418 4.377 3.960 -0.000 0.000 0.294 88 G HA3 0.418 4.377 3.960 -0.000 0.000 0.294 88 G C -2.120 172.778 174.900 -0.003 0.000 1.393 88 G CA -0.670 44.425 45.100 -0.008 0.000 0.796 88 G HN 0.064 nan 8.290 nan 0.000 0.494 89 Q N -0.954 118.866 119.800 0.034 0.000 2.340 89 Q HA 0.689 5.029 4.340 -0.000 0.000 0.276 89 Q C -1.926 174.144 176.000 0.117 0.000 1.048 89 Q CA -1.020 54.818 55.803 0.059 0.000 0.832 89 Q CB 2.571 31.326 28.738 0.028 0.000 1.373 89 Q HN 0.781 nan 8.270 nan 0.000 0.409 90 H N 1.519 120.611 119.070 0.037 0.000 2.954 90 H HA 0.480 5.036 4.556 -0.000 0.000 0.361 90 H C -1.332 174.024 175.328 0.047 0.000 1.122 90 H CA -0.623 55.448 56.048 0.038 0.000 1.217 90 H CB 1.536 31.323 29.762 0.040 0.000 1.776 90 H HN 0.723 nan 8.280 nan 0.000 0.533 91 I N 4.822 125.350 120.570 -0.070 0.000 2.363 91 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 91 I C 0.863 177.110 176.117 0.217 0.000 1.075 91 I CA 0.351 61.688 61.300 0.061 0.000 1.333 91 I CB 0.463 38.448 38.000 -0.025 0.000 1.415 91 I HN 0.641 nan 8.210 nan 0.000 0.502 92 G N 5.217 114.149 108.800 0.219 0.000 2.537 92 G HA2 0.482 4.442 3.960 -0.000 0.000 0.323 92 G HA3 0.482 4.442 3.960 -0.000 0.000 0.323 92 G C -0.884 174.060 174.900 0.074 0.000 1.207 92 G CA -0.541 44.653 45.100 0.156 0.000 0.976 92 G HN 0.556 nan 8.290 nan 0.000 0.487 93 E N 0.182 120.400 120.200 0.031 0.000 2.200 93 E HA 0.385 4.735 4.350 -0.000 0.000 0.283 93 E C -0.384 176.172 176.600 -0.073 0.000 1.015 93 E CA 0.083 56.485 56.400 0.002 0.000 0.819 93 E CB 1.612 31.314 29.700 0.004 0.000 1.081 93 E HN 0.258 nan 8.360 nan 0.000 0.397 94 M N 1.523 121.059 119.600 -0.106 0.000 2.530 94 M HA 0.292 4.772 4.480 -0.000 0.000 0.307 94 M C -0.418 175.647 176.300 -0.392 0.000 1.161 94 M CA -0.720 54.376 55.300 -0.339 0.000 0.903 94 M CB 2.429 34.725 32.600 -0.507 0.000 1.711 94 M HN 0.343 nan 8.290 nan 0.000 0.451 95 S N 1.513 116.902 115.700 -0.518 0.000 2.501 95 S HA 0.857 5.326 4.470 -0.000 0.000 0.301 95 S C -1.514 172.731 174.600 -0.591 0.000 1.096 95 S CA -0.470 57.521 58.200 -0.349 0.000 1.063 95 S CB 0.719 63.839 63.200 -0.134 0.000 1.042 95 S HN 0.465 nan 8.310 nan 0.000 0.494 96 F N 2.253 122.239 119.950 0.061 0.000 2.576 96 F HA 0.552 5.079 4.527 -0.000 0.000 0.313 96 F C -0.349 175.464 175.800 0.022 0.000 1.078 96 F CA -1.023 57.006 58.000 0.048 0.000 0.921 96 F CB 1.470 40.486 39.000 0.026 0.000 1.232 96 F HN 0.452 nan 8.300 nan 0.000 0.459 97 L N 2.438 123.780 121.223 0.198 0.000 2.417 97 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 97 L C -0.566 176.388 176.870 0.139 0.000 1.158 97 L CA 0.260 55.184 54.840 0.139 0.000 0.819 97 L CB 0.707 42.839 42.059 0.121 0.000 1.112 97 L HN 0.612 nan 8.230 nan 0.000 0.458 98 Q N 2.035 121.931 119.800 0.160 0.000 2.451 98 Q HA 0.402 4.742 4.340 -0.000 0.000 0.281 98 Q C -1.534 174.661 176.000 0.326 0.000 1.099 98 Q CA -0.996 54.891 55.803 0.139 0.000 0.806 98 Q CB 2.232 31.020 28.738 0.083 0.000 1.419 98 Q HN 0.536 nan 8.270 nan 0.000 0.427 99 H N 1.323 120.394 119.070 0.001 0.000 2.504 99 H HA 0.303 4.859 4.556 -0.000 0.000 0.322 99 H C 0.249 175.578 175.328 0.002 0.000 1.055 99 H CA -0.643 55.405 56.048 -0.001 0.000 1.231 99 H CB 0.893 30.649 29.762 -0.010 0.000 1.417 99 H HN 0.549 nan 8.280 nan 0.000 0.472 100 N N 1.796 120.554 118.700 0.097 0.000 2.278 100 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 100 N C 0.022 175.565 175.510 0.054 0.000 1.023 100 N CA 0.743 53.829 53.050 0.060 0.000 0.862 100 N CB 0.568 39.076 38.487 0.035 0.000 1.003 100 N HN 0.292 nan 8.380 nan 0.000 0.431 101 K N -0.273 120.148 120.400 0.034 0.000 2.328 101 K HA 0.496 4.816 4.320 -0.000 0.000 0.246 101 K C -1.077 175.541 176.600 0.030 0.000 0.955 101 K CA -0.408 55.902 56.287 0.038 0.000 0.817 101 K CB 2.590 35.104 32.500 0.024 0.000 1.208 101 K HN -0.020 nan 8.250 nan 0.000 0.432 102 c N 0.397 119.029 118.600 0.054 0.000 3.028 102 c HA 0.693 5.263 4.570 -0.000 0.000 0.338 102 c C -1.155 172.964 174.090 0.048 0.000 1.366 102 c CA -0.677 55.678 56.329 0.044 0.000 1.610 102 c CB 1.805 44.355 42.510 0.067 0.000 2.063 102 c HN 0.814 nan 8.230 nan 0.000 0.463 103 E N -0.711 119.506 120.200 0.028 0.000 2.472 103 E HA 0.202 4.552 4.350 -0.000 0.000 0.290 103 E C -1.883 174.722 176.600 0.008 0.000 1.059 103 E CA -0.385 56.040 56.400 0.041 0.000 0.861 103 E CB 1.455 31.174 29.700 0.032 0.000 1.213 103 E HN 0.720 nan 8.360 nan 0.000 0.425 104 c N 2.818 121.432 118.600 0.024 0.000 2.373 104 c HA 0.475 5.045 4.570 -0.000 0.000 0.354 104 c C 0.275 174.376 174.090 0.020 0.000 1.249 104 c CA -0.266 56.060 56.329 -0.005 0.000 1.784 104 c CB -0.704 41.812 42.510 0.010 0.000 2.408 104 c HN 0.359 nan 8.230 nan 0.000 0.542 105 R N 3.225 123.727 120.500 0.003 0.000 2.686 105 R HA 0.432 4.772 4.340 -0.000 0.000 0.286 105 R C -2.798 173.505 176.300 0.005 0.000 0.969 105 R CA -1.533 54.571 56.100 0.007 0.000 0.898 105 R CB 2.090 32.390 30.300 0.000 0.000 1.183 105 R HN 0.361 nan 8.270 nan 0.000 0.456 106 P HA 0.056 nan 4.420 nan 0.000 0.269 106 P C -0.815 176.487 177.300 0.003 0.000 1.209 106 P CA -0.103 63.002 63.100 0.008 0.000 0.776 106 P CB 0.668 32.373 31.700 0.010 0.000 0.876 107 K N 2.000 122.401 120.400 0.003 0.000 2.106 107 K HA 0.590 4.910 4.320 -0.000 0.000 0.246 107 K C -0.138 176.462 176.600 0.000 0.000 0.987 107 K CA -0.423 55.864 56.287 0.000 0.000 0.904 107 K CB 0.803 33.303 32.500 -0.001 0.000 1.071 107 K HN 0.245 nan 8.250 nan 0.000 0.453 108 K N 0.000 120.399 120.400 -0.001 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 108 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543