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 1agq_1_A DATA FIRST_RESID 39 DATA SEQUENCE NRGcVLTAIH LNVTDLGLGY ETKEELIFRY cSGScEAAET MYDKILKNLS DATA SEQUENCE RSRXXXXXXV GQACcRPVAF DDDLSFLDDS LVYHILRKHS AKRcGcI 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 39 N HA 0.000 nan 4.740 nan 0.000 0.220 39 N C 0.000 175.502 175.510 -0.014 0.000 1.280 39 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 39 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 40 R N -0.254 120.237 120.500 -0.014 0.000 2.357 40 R HA 0.068 4.409 4.340 0.001 0.000 0.202 40 R C 1.729 178.018 176.300 -0.019 0.000 1.047 40 R CA 0.603 56.691 56.100 -0.019 0.000 1.034 40 R CB -0.359 29.930 30.300 -0.017 0.000 0.875 40 R HN 0.402 nan 8.270 nan 0.000 0.473 41 G N 0.033 108.825 108.800 -0.013 0.000 2.551 41 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 41 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 41 G C 0.483 175.376 174.900 -0.012 0.000 1.137 41 G CA -0.028 45.066 45.100 -0.010 0.000 0.798 41 G HN 0.377 nan 8.290 nan 0.000 0.536 42 c N 2.620 121.210 118.600 -0.016 0.000 2.442 42 c HA 0.631 5.202 4.570 0.001 0.000 0.362 42 c C 0.545 174.611 174.090 -0.040 0.000 1.242 42 c CA -0.865 55.452 56.329 -0.020 0.000 1.741 42 c CB -1.344 41.154 42.510 -0.019 0.000 2.378 42 c HN 0.361 nan 8.230 nan 0.000 0.549 43 V N 4.964 124.848 119.914 -0.050 0.000 3.102 43 V HA 0.723 4.843 4.120 0.001 0.000 0.312 43 V C -0.749 175.265 176.094 -0.134 0.000 1.135 43 V CA -1.076 61.175 62.300 -0.082 0.000 1.022 43 V CB 1.623 33.401 31.823 -0.075 0.000 1.056 43 V HN 0.713 nan 8.190 nan 0.000 0.436 44 L N 1.738 122.859 121.223 -0.169 0.000 2.289 44 L HA 0.815 5.155 4.340 0.001 0.000 0.285 44 L C 0.105 176.782 176.870 -0.322 0.000 1.049 44 L CA 0.773 55.461 54.840 -0.254 0.000 0.804 44 L CB 1.419 43.352 42.059 -0.211 0.000 1.195 44 L HN 1.030 nan 8.230 nan 0.000 0.428 45 T N 4.150 118.367 114.554 -0.561 0.000 2.876 45 T HA 0.828 5.178 4.350 0.001 0.000 0.289 45 T C -0.784 173.579 174.700 -0.562 0.000 1.014 45 T CA -0.436 61.314 62.100 -0.583 0.000 0.986 45 T CB 1.656 70.039 68.868 -0.808 0.000 1.021 45 T HN 0.776 nan 8.240 nan 0.000 0.458 46 A N 2.771 125.433 122.820 -0.263 0.000 2.330 46 A HA 0.889 5.209 4.320 0.001 0.000 0.327 46 A C -0.829 176.778 177.584 0.038 0.000 1.155 46 A CA -0.752 51.214 52.037 -0.119 0.000 0.803 46 A CB 0.615 19.568 19.000 -0.079 0.000 1.208 46 A HN 0.912 nan 8.150 nan 0.000 0.477 47 I N 1.565 122.236 120.570 0.169 0.000 2.582 47 I HA 0.330 4.501 4.170 0.001 0.000 0.292 47 I C -0.512 175.774 176.117 0.282 0.000 1.066 47 I CA -0.513 60.935 61.300 0.247 0.000 1.053 47 I CB 1.668 39.874 38.000 0.343 0.000 1.241 47 I HN 0.899 nan 8.210 nan 0.000 0.421 48 H N 7.814 126.952 119.070 0.113 0.000 2.668 48 H HA 0.530 5.086 4.556 0.001 0.000 0.303 48 H C -1.507 173.870 175.328 0.082 0.000 1.074 48 H CA -0.490 55.612 56.048 0.089 0.000 1.406 48 H CB 0.804 30.600 29.762 0.057 0.000 1.442 48 H HN 0.508 nan 8.280 nan 0.000 0.482 49 L N 3.813 125.176 121.223 0.235 0.000 2.303 49 L HA 0.324 4.665 4.340 0.001 0.000 0.256 49 L C -0.291 176.594 176.870 0.026 0.000 1.034 49 L CA -1.355 53.508 54.840 0.038 0.000 0.832 49 L CB 2.126 44.214 42.059 0.049 0.000 1.403 49 L HN 0.684 nan 8.230 nan 0.000 0.419 50 N N -0.351 118.317 118.700 -0.053 0.000 2.508 50 N HA 0.209 4.950 4.740 0.001 0.000 0.285 50 N C 0.755 176.216 175.510 -0.083 0.000 1.144 50 N CA -0.478 52.540 53.050 -0.054 0.000 0.978 50 N CB 2.283 40.727 38.487 -0.072 0.000 1.180 50 N HN 0.290 nan 8.380 nan 0.000 0.484 51 V N 0.878 120.707 119.914 -0.142 0.000 2.469 51 V HA -0.227 3.894 4.120 0.001 0.000 0.251 51 V C 2.253 178.249 176.094 -0.164 0.000 1.064 51 V CA 2.250 64.406 62.300 -0.239 0.000 1.066 51 V CB -1.009 30.473 31.823 -0.569 0.000 0.667 51 V HN 0.852 nan 8.190 nan 0.000 0.461 52 T N -3.001 111.482 114.554 -0.118 0.000 2.977 52 T HA -0.178 4.172 4.350 0.001 0.000 0.271 52 T C 1.363 176.008 174.700 -0.092 0.000 1.105 52 T CA 1.328 63.379 62.100 -0.082 0.000 1.116 52 T CB -0.349 68.485 68.868 -0.057 0.000 0.878 52 T HN 0.444 nan 8.240 nan 0.000 0.509 53 D N 1.191 121.532 120.400 -0.100 0.000 2.323 53 D HA 0.130 4.771 4.640 0.001 0.000 0.209 53 D C 1.908 178.125 176.300 -0.138 0.000 0.973 53 D CA 0.331 54.267 54.000 -0.106 0.000 0.874 53 D CB -0.052 40.689 40.800 -0.098 0.000 0.930 53 D HN 0.428 nan 8.370 nan 0.000 0.521 54 L N -0.000 121.133 121.223 -0.149 0.000 2.362 54 L HA 0.012 4.353 4.340 0.001 0.000 0.219 54 L C 1.590 178.367 176.870 -0.154 0.000 1.134 54 L CA 0.687 55.421 54.840 -0.176 0.000 0.807 54 L CB -0.533 41.444 42.059 -0.136 0.000 0.927 54 L HN 0.079 nan 8.230 nan 0.000 0.447 55 G N 0.332 109.047 108.800 -0.141 0.000 2.160 55 G HA2 -0.288 3.672 3.960 0.001 0.000 0.251 55 G HA3 -0.288 3.672 3.960 0.001 0.000 0.251 55 G C 0.655 175.449 174.900 -0.178 0.000 1.008 55 G CA 0.308 45.325 45.100 -0.140 0.000 0.724 55 G HN 0.379 nan 8.290 nan 0.000 0.514 56 L N -0.333 120.748 121.223 -0.236 0.000 2.591 56 L HA 0.378 4.718 4.340 0.001 0.000 0.228 56 L C 2.210 178.679 176.870 -0.669 0.000 1.133 56 L CA 0.690 55.289 54.840 -0.402 0.000 0.880 56 L CB -0.124 41.709 42.059 -0.377 0.000 1.033 56 L HN 0.969 nan 8.230 nan 0.000 0.450 57 G N -1.021 107.515 108.800 -0.441 0.000 2.159 57 G HA2 -0.299 3.661 3.960 0.001 0.000 0.256 57 G HA3 -0.299 3.661 3.960 0.001 0.000 0.256 57 G C -0.110 174.606 174.900 -0.308 0.000 0.977 57 G CA -0.293 44.593 45.100 -0.357 0.000 0.652 57 G HN 0.229 nan 8.290 nan 0.000 0.531 58 Y N 0.123 120.401 120.300 -0.037 0.000 2.320 58 Y HA 0.695 5.245 4.550 -0.000 0.000 0.324 58 Y C 0.553 176.462 175.900 0.014 0.000 1.190 58 Y CA -1.748 56.355 58.100 0.004 0.000 1.215 58 Y CB 1.203 39.721 38.460 0.097 0.000 1.221 58 Y HN 0.064 nan 8.280 nan 0.000 0.486 59 E N 1.180 121.513 120.200 0.221 0.000 2.114 59 E HA 0.490 4.840 4.350 0.001 0.000 0.266 59 E C -0.768 175.914 176.600 0.138 0.000 0.896 59 E CA -0.258 56.214 56.400 0.120 0.000 0.750 59 E CB 1.207 30.955 29.700 0.080 0.000 1.121 59 E HN 0.662 nan 8.360 nan 0.000 0.413 60 T N 2.185 116.793 114.554 0.091 0.000 2.749 60 T HA 0.356 4.706 4.350 0.001 0.000 0.310 60 T C -0.279 174.433 174.700 0.019 0.000 1.496 60 T CA -0.542 61.607 62.100 0.082 0.000 1.006 60 T CB 0.835 69.795 68.868 0.153 0.000 1.457 60 T HN 0.398 nan 8.240 nan 0.000 0.497 61 K N 0.313 120.726 120.400 0.022 0.000 2.358 61 K HA 0.215 4.535 4.320 0.001 0.000 0.200 61 K C 0.205 176.806 176.600 0.003 0.000 1.030 61 K CA -0.228 56.065 56.287 0.009 0.000 1.097 61 K CB 0.479 32.991 32.500 0.020 0.000 0.862 61 K HN 0.474 nan 8.250 nan 0.000 0.534 62 E N 2.419 122.611 120.200 -0.014 0.000 2.415 62 E HA -0.027 4.323 4.350 0.001 0.000 0.262 62 E C -0.734 175.839 176.600 -0.045 0.000 1.038 62 E CA 0.709 57.095 56.400 -0.023 0.000 0.921 62 E CB 0.530 30.194 29.700 -0.060 0.000 0.950 62 E HN 0.045 nan 8.360 nan 0.000 0.438 63 E N 2.159 122.372 120.200 0.021 0.000 2.378 63 E HA 0.674 5.024 4.350 0.001 0.000 0.265 63 E C -0.907 175.753 176.600 0.100 0.000 0.932 63 E CA -1.005 55.444 56.400 0.081 0.000 0.795 63 E CB 1.590 31.408 29.700 0.198 0.000 1.296 63 E HN 0.501 nan 8.360 nan 0.000 0.438 64 L N -2.257 119.064 121.223 0.163 0.000 2.671 64 L HA 0.624 4.965 4.340 0.001 0.000 0.259 64 L C -1.532 175.463 176.870 0.207 0.000 1.021 64 L CA -1.048 53.889 54.840 0.162 0.000 0.871 64 L CB 1.298 43.469 42.059 0.187 0.000 1.472 64 L HN 0.488 nan 8.230 nan 0.000 0.410 65 I N 2.083 122.746 120.570 0.154 0.000 2.312 65 I HA 0.354 4.525 4.170 0.001 0.000 0.290 65 I C -0.985 175.259 176.117 0.212 0.000 1.008 65 I CA -0.302 61.089 61.300 0.151 0.000 1.226 65 I CB 1.416 39.443 38.000 0.045 0.000 1.371 65 I HN 0.458 nan 8.210 nan 0.000 0.468 66 F N 7.632 127.646 119.950 0.106 0.000 2.408 66 F HA 0.551 5.078 4.527 0.001 0.000 0.344 66 F C -0.165 175.696 175.800 0.103 0.000 1.112 66 F CA -0.478 57.586 58.000 0.108 0.000 1.096 66 F CB 0.529 39.616 39.000 0.144 0.000 1.129 66 F HN 0.336 nan 8.300 nan 0.000 0.486 67 R N 6.007 126.132 120.500 -0.626 0.000 2.562 67 R HA 0.470 4.811 4.340 0.001 0.000 0.298 67 R C -1.540 174.285 176.300 -0.792 0.000 0.961 67 R CA -0.845 54.907 56.100 -0.580 0.000 0.881 67 R CB 1.868 31.962 30.300 -0.343 0.000 1.159 67 R HN 0.751 nan 8.270 nan 0.000 0.450 68 Y N -1.735 118.230 120.300 -0.558 0.000 2.634 68 Y HA 0.699 5.250 4.550 0.001 0.000 0.340 68 Y C -0.956 174.830 175.900 -0.190 0.000 1.058 68 Y CA -1.498 56.369 58.100 -0.388 0.000 1.081 68 Y CB 0.968 39.281 38.460 -0.244 0.000 1.295 68 Y HN 0.388 nan 8.280 nan 0.000 0.487 69 c N 2.419 121.052 118.600 0.054 0.000 2.355 69 c HA 0.897 5.468 4.570 0.001 0.000 0.332 69 c C -0.364 173.803 174.090 0.129 0.000 1.255 69 c CA -0.261 56.069 56.329 0.002 0.000 1.792 69 c CB 0.379 42.869 42.510 -0.033 0.000 2.300 69 c HN 0.920 nan 8.230 nan 0.000 0.515 70 S N 1.600 117.344 115.700 0.072 0.000 2.547 70 S HA 0.942 5.412 4.470 0.001 0.000 0.270 70 S C -0.747 173.878 174.600 0.042 0.000 1.150 70 S CA 0.146 58.407 58.200 0.103 0.000 0.850 70 S CB 1.510 64.832 63.200 0.204 0.000 1.118 70 S HN 2.392 nan 8.310 nan 0.000 0.461 71 G N 0.461 109.286 108.800 0.041 0.000 2.357 71 G HA2 0.349 4.309 3.960 0.001 0.000 0.643 71 G HA3 0.349 4.309 3.960 0.001 0.000 0.643 71 G C -0.600 174.311 174.900 0.017 0.000 1.358 71 G CA -0.315 44.798 45.100 0.021 0.000 0.986 71 G HN 1.479 nan 8.290 nan 0.000 0.620 72 S N -1.703 114.004 115.700 0.011 0.000 2.592 72 S HA 0.497 4.967 4.470 0.001 0.000 0.271 72 S C 0.587 175.191 174.600 0.007 0.000 1.326 72 S CA 0.198 58.404 58.200 0.010 0.000 1.024 72 S CB 0.542 63.747 63.200 0.008 0.000 0.921 72 S HN 1.286 nan 8.310 nan 0.000 0.527 73 c N 4.079 122.684 118.600 0.009 0.000 2.814 73 c HA 0.373 4.944 4.570 0.001 0.000 0.242 73 c C 1.415 175.510 174.090 0.009 0.000 1.704 73 c CA -0.695 55.640 56.329 0.009 0.000 1.608 73 c CB -1.501 41.018 42.510 0.015 0.000 2.939 73 c HN 0.973 nan 8.230 nan 0.000 0.512 74 E N 1.469 121.672 120.200 0.005 0.000 2.268 74 E HA -0.026 4.325 4.350 0.001 0.000 0.195 74 E C 1.168 177.768 176.600 0.001 0.000 0.995 74 E CA 0.561 56.962 56.400 0.003 0.000 0.836 74 E CB 0.254 29.955 29.700 0.001 0.000 0.763 74 E HN 0.708 nan 8.360 nan 0.000 0.491 75 A N 1.275 124.096 122.820 0.002 0.000 2.309 75 A HA 0.561 4.881 4.320 0.001 0.000 0.298 75 A C -0.086 177.501 177.584 0.005 0.000 1.165 75 A CA -0.357 51.681 52.037 0.001 0.000 0.821 75 A CB 0.690 19.690 19.000 0.001 0.000 1.102 75 A HN 0.157 nan 8.150 nan 0.000 0.500 76 A N 2.015 124.838 122.820 0.004 0.000 2.454 76 A HA 0.420 4.741 4.320 0.001 0.000 0.260 76 A C 0.569 178.163 177.584 0.017 0.000 1.106 76 A CA -0.142 51.901 52.037 0.010 0.000 0.780 76 A CB -0.087 18.913 19.000 0.001 0.000 1.044 76 A HN 0.857 nan 8.150 nan 0.000 0.498 77 E N 1.086 121.303 120.200 0.028 0.000 2.498 77 E HA 0.077 4.428 4.350 0.001 0.000 0.203 77 E C 0.025 176.647 176.600 0.037 0.000 1.013 77 E CA 0.639 57.055 56.400 0.026 0.000 0.927 77 E CB 0.465 30.178 29.700 0.022 0.000 1.012 77 E HN 0.853 nan 8.360 nan 0.000 0.482 78 T N -3.394 111.194 114.554 0.056 0.000 2.843 78 T HA 0.283 4.634 4.350 0.001 0.000 0.302 78 T C 0.828 175.575 174.700 0.078 0.000 1.232 78 T CA -0.797 61.347 62.100 0.073 0.000 1.009 78 T CB 1.486 70.421 68.868 0.113 0.000 1.254 78 T HN -0.280 nan 8.240 nan 0.000 0.504 79 M N 0.185 119.832 119.600 0.080 0.000 2.149 79 M HA -0.032 4.449 4.480 0.001 0.000 0.261 79 M C 1.885 178.240 176.300 0.092 0.000 1.064 79 M CA 1.826 57.166 55.300 0.068 0.000 1.102 79 M CB -1.098 31.541 32.600 0.065 0.000 1.369 79 M HN 0.927 nan 8.290 nan 0.000 0.408 80 Y N 1.576 121.877 120.300 0.002 0.000 2.128 80 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 80 Y C 1.935 177.836 175.900 0.003 0.000 1.154 80 Y CA 1.973 60.075 58.100 0.003 0.000 1.149 80 Y CB -0.378 38.084 38.460 0.004 0.000 0.976 80 Y HN 0.290 nan 8.280 nan 0.000 0.505 81 D N -0.145 120.257 120.400 0.003 0.000 2.183 81 D HA -0.134 4.506 4.640 0.001 0.000 0.203 81 D C 1.960 178.200 176.300 -0.100 0.000 0.969 81 D CA 0.984 54.928 54.000 -0.095 0.000 0.842 81 D CB 0.005 40.823 40.800 0.029 0.000 0.957 81 D HN 0.439 nan 8.370 nan 0.000 0.484 82 K N 0.961 121.332 120.400 -0.049 0.000 2.026 82 K HA -0.125 4.196 4.320 0.001 0.000 0.208 82 K C 2.399 178.957 176.600 -0.069 0.000 1.048 82 K CA 0.645 56.907 56.287 -0.042 0.000 0.929 82 K CB -0.400 32.091 32.500 -0.015 0.000 0.713 82 K HN 0.280 nan 8.250 nan 0.000 0.439 83 I N -0.437 120.080 120.570 -0.088 0.000 2.493 83 I HA -0.154 4.016 4.170 0.001 0.000 0.254 83 I C 1.934 177.965 176.117 -0.142 0.000 1.160 83 I CA 1.135 62.378 61.300 -0.095 0.000 1.445 83 I CB -0.159 37.800 38.000 -0.069 0.000 1.086 83 I HN -0.010 nan 8.210 nan 0.000 0.433 84 L N 0.589 121.673 121.223 -0.233 0.000 2.056 84 L HA -0.169 4.171 4.340 0.001 0.000 0.207 84 L C 2.705 179.496 176.870 -0.132 0.000 1.078 84 L CA 1.761 56.458 54.840 -0.239 0.000 0.749 84 L CB -0.580 41.268 42.059 -0.353 0.000 0.901 84 L HN 0.368 nan 8.230 nan 0.000 0.433 85 K N 0.225 120.561 120.400 -0.106 0.000 1.973 85 K HA -0.210 4.111 4.320 0.001 0.000 0.212 85 K C 1.905 178.474 176.600 -0.052 0.000 1.047 85 K CA 1.825 58.073 56.287 -0.065 0.000 0.937 85 K CB -0.034 32.436 32.500 -0.049 0.000 0.721 85 K HN 0.236 nan 8.250 nan 0.000 0.440 86 N N 1.207 119.877 118.700 -0.050 0.000 2.091 86 N HA -0.206 4.535 4.740 0.001 0.000 0.193 86 N C 1.808 177.296 175.510 -0.037 0.000 1.021 86 N CA 1.260 54.288 53.050 -0.038 0.000 0.862 86 N CB -0.393 38.073 38.487 -0.034 0.000 1.018 86 N HN 0.261 nan 8.380 nan 0.000 0.429 87 L N 0.376 121.570 121.223 -0.048 0.000 2.353 87 L HA -0.074 4.267 4.340 0.001 0.000 0.220 87 L C 1.979 178.828 176.870 -0.034 0.000 1.133 87 L CA 0.543 55.359 54.840 -0.041 0.000 0.798 87 L CB -0.181 41.847 42.059 -0.051 0.000 0.922 87 L HN 0.127 nan 8.230 nan 0.000 0.445 88 S N -0.242 115.436 115.700 -0.036 0.000 2.336 88 S HA -0.138 4.332 4.470 0.001 0.000 0.216 88 S C 1.933 176.520 174.600 -0.021 0.000 1.032 88 S CA 0.678 58.861 58.200 -0.028 0.000 0.973 88 S CB -0.211 62.971 63.200 -0.030 0.000 0.888 88 S HN 0.260 nan 8.310 nan 0.000 0.455 89 R N 1.698 122.186 120.500 -0.021 0.000 2.355 89 R HA 0.118 4.459 4.340 0.001 0.000 0.219 89 R C 1.831 178.123 176.300 -0.015 0.000 1.107 89 R CA 1.011 57.101 56.100 -0.016 0.000 1.021 89 R CB -0.526 29.765 30.300 -0.016 0.000 0.852 89 R HN 0.226 nan 8.270 nan 0.000 0.475 90 S N -0.898 114.792 115.700 -0.017 0.000 2.452 90 S HA 0.184 4.654 4.470 0.001 0.000 0.225 90 S C 0.274 174.867 174.600 -0.012 0.000 1.057 90 S CA 0.545 58.737 58.200 -0.014 0.000 0.949 90 S CB 0.164 63.354 63.200 -0.016 0.000 0.836 90 S HN 0.501 nan 8.310 nan 0.000 0.518 99 G N 2.039 110.861 108.800 0.036 0.000 2.233 99 G HA2 -0.318 3.643 3.960 0.001 0.000 0.270 99 G HA3 -0.318 3.643 3.960 0.001 0.000 0.270 99 G C 0.273 175.218 174.900 0.075 0.000 1.011 99 G CA 1.189 46.333 45.100 0.072 0.000 0.762 99 G HN 1.125 nan 8.290 nan 0.000 0.511 100 Q N -0.339 119.485 119.800 0.041 0.000 2.432 100 Q HA 0.608 4.948 4.340 0.001 0.000 0.264 100 Q C 0.667 176.702 176.000 0.059 0.000 1.035 100 Q CA -0.044 55.781 55.803 0.036 0.000 0.908 100 Q CB 0.745 29.495 28.738 0.018 0.000 1.280 100 Q HN 1.196 nan 8.270 nan 0.000 0.455 101 A N 1.512 124.369 122.820 0.060 0.000 2.406 101 A HA 0.444 4.765 4.320 0.001 0.000 0.243 101 A C 0.160 177.769 177.584 0.042 0.000 1.082 101 A CA -0.132 51.942 52.037 0.062 0.000 0.786 101 A CB 0.041 19.077 19.000 0.060 0.000 1.029 101 A HN 0.997 nan 8.150 nan 0.000 0.495 102 C N -0.588 118.735 119.300 0.039 0.000 2.898 102 C HA 0.677 5.138 4.460 0.001 0.000 0.304 102 C C 0.107 175.111 174.990 0.023 0.000 1.237 102 C CA -1.184 57.853 59.018 0.032 0.000 1.529 102 C CB 0.352 28.114 27.740 0.037 0.000 2.021 102 C HN 1.068 nan 8.230 nan 0.000 0.474 103 c N 4.572 123.184 118.600 0.021 0.000 2.540 103 c HA 0.715 5.286 4.570 0.001 0.000 0.377 103 c C 0.216 174.313 174.090 0.012 0.000 1.274 103 c CA 0.327 56.661 56.329 0.009 0.000 1.718 103 c CB -1.571 40.947 42.510 0.012 0.000 2.391 103 c HN 0.951 nan 8.230 nan 0.000 0.565 104 R N 4.866 125.360 120.500 -0.009 0.000 2.817 104 R HA 0.528 4.868 4.340 0.001 0.000 0.268 104 R C -3.024 173.224 176.300 -0.087 0.000 1.027 104 R CA -1.987 54.104 56.100 -0.015 0.000 0.928 104 R CB 0.937 31.244 30.300 0.012 0.000 1.228 104 R HN 0.343 nan 8.270 nan 0.000 0.469 105 P HA 0.030 nan 4.420 nan 0.000 0.271 105 P C 0.760 177.838 177.300 -0.370 0.000 1.216 105 P CA -0.087 62.790 63.100 -0.373 0.000 0.771 105 P CB 0.573 31.853 31.700 -0.699 0.000 0.864 106 V N -0.118 119.597 119.914 -0.332 0.000 3.477 106 V HA 0.709 4.830 4.120 0.001 0.000 0.297 106 V C 0.324 176.276 176.094 -0.237 0.000 1.433 106 V CA 0.198 62.370 62.300 -0.213 0.000 1.052 106 V CB -0.349 31.402 31.823 -0.120 0.000 0.895 106 V HN 0.528 nan 8.190 nan 0.000 0.438 107 A N -0.079 122.505 122.820 -0.393 0.000 2.574 107 A HA 0.851 5.172 4.320 0.001 0.000 0.297 107 A C -1.565 175.735 177.584 -0.474 0.000 1.062 107 A CA -0.393 51.478 52.037 -0.276 0.000 0.686 107 A CB 1.609 20.526 19.000 -0.139 0.000 1.285 107 A HN 0.189 nan 8.150 nan 0.000 0.403 108 F N 0.768 120.709 119.950 -0.015 0.000 2.556 108 F HA 0.459 4.987 4.527 0.002 0.000 0.327 108 F C 0.460 176.246 175.800 -0.025 0.000 1.059 108 F CA -0.337 57.648 58.000 -0.026 0.000 0.953 108 F CB 1.509 40.515 39.000 0.009 0.000 1.227 108 F HN 0.538 nan 8.300 nan 0.000 0.478 109 D N 0.765 121.253 120.400 0.146 0.000 2.363 109 D HA 0.058 4.699 4.640 0.001 0.000 0.240 109 D C -0.457 175.937 176.300 0.157 0.000 1.236 109 D CA 0.084 54.134 54.000 0.082 0.000 0.927 109 D CB 0.551 41.352 40.800 0.002 0.000 1.150 109 D HN 0.366 nan 8.370 nan 0.000 0.458 110 D N 0.450 120.935 120.400 0.142 0.000 2.378 110 D HA 0.027 4.667 4.640 0.001 0.000 0.238 110 D C -0.140 176.296 176.300 0.226 0.000 1.180 110 D CA 0.108 54.199 54.000 0.151 0.000 0.895 110 D CB 0.357 41.222 40.800 0.109 0.000 1.192 110 D HN 0.138 nan 8.370 nan 0.000 0.438 111 D N 0.080 120.582 120.400 0.170 0.000 2.449 111 D HA 0.141 4.782 4.640 0.001 0.000 0.236 111 D C -0.173 176.212 176.300 0.142 0.000 1.149 111 D CA 0.022 54.113 54.000 0.151 0.000 0.878 111 D CB 0.441 41.289 40.800 0.081 0.000 1.198 111 D HN 0.066 nan 8.370 nan 0.000 0.446 112 L N 1.309 122.578 121.223 0.076 0.000 2.343 112 L HA 0.362 4.703 4.340 0.001 0.000 0.278 112 L C -0.728 176.212 176.870 0.116 0.000 0.996 112 L CA -0.198 54.694 54.840 0.087 0.000 0.831 112 L CB 1.670 43.741 42.059 0.020 0.000 1.232 112 L HN 0.099 nan 8.230 nan 0.000 0.413 113 S N 5.069 120.850 115.700 0.136 0.000 2.462 113 S HA 0.814 5.284 4.470 0.001 0.000 0.294 113 S C -0.900 173.840 174.600 0.234 0.000 1.144 113 S CA -0.319 57.952 58.200 0.118 0.000 1.088 113 S CB 0.530 63.771 63.200 0.068 0.000 1.009 113 S HN 0.502 nan 8.310 nan 0.000 0.484 114 F N 1.730 121.714 119.950 0.056 0.000 2.613 114 F HA 0.637 5.165 4.527 0.002 0.000 0.310 114 F C -1.477 174.294 175.800 -0.047 0.000 1.085 114 F CA -1.346 56.669 58.000 0.026 0.000 0.945 114 F CB 0.920 39.914 39.000 -0.009 0.000 1.298 114 F HN 0.328 nan 8.300 nan 0.000 0.455 115 L N 3.274 124.472 121.223 -0.042 0.000 2.275 115 L HA 0.363 4.704 4.340 0.001 0.000 0.288 115 L C -0.467 176.345 176.870 -0.097 0.000 1.046 115 L CA -0.136 54.442 54.840 -0.437 0.000 0.805 115 L CB 1.022 42.740 42.059 -0.568 0.000 1.193 115 L HN 0.827 nan 8.230 nan 0.000 0.426 116 D N 2.209 122.519 120.400 -0.149 0.000 2.384 116 D HA 0.011 4.652 4.640 0.001 0.000 0.244 116 D C 0.398 176.693 176.300 -0.009 0.000 1.251 116 D CA -0.075 53.958 54.000 0.056 0.000 0.961 116 D CB 1.062 41.913 40.800 0.085 0.000 1.116 116 D HN 0.480 nan 8.370 nan 0.000 0.484 117 D N -0.843 119.584 120.400 0.045 0.000 2.349 117 D HA 0.036 4.677 4.640 0.001 0.000 0.215 117 D C 0.748 177.051 176.300 0.004 0.000 1.016 117 D CA 0.427 54.436 54.000 0.016 0.000 0.870 117 D CB 0.235 41.055 40.800 0.034 0.000 0.917 117 D HN 0.048 nan 8.370 nan 0.000 0.524 118 S N -0.275 115.432 115.700 0.012 0.000 2.597 118 S HA 0.202 4.673 4.470 0.001 0.000 0.224 118 S C 1.207 175.788 174.600 -0.033 0.000 0.955 118 S CA -0.161 58.043 58.200 0.007 0.000 0.933 118 S CB 0.321 63.548 63.200 0.044 0.000 0.788 118 S HN 0.248 nan 8.310 nan 0.000 0.488 119 L N -0.891 120.280 121.223 -0.085 0.000 5.044 119 L HA -0.168 4.173 4.340 0.001 0.000 0.412 119 L C -0.194 176.562 176.870 -0.189 0.000 0.971 119 L CA -0.117 54.644 54.840 -0.133 0.000 1.411 119 L CB -1.779 40.248 42.059 -0.053 0.000 1.884 119 L HN 0.132 nan 8.230 nan 0.000 0.631 120 V N 0.084 119.872 119.914 -0.211 0.000 2.546 120 V HA 0.300 4.420 4.120 0.001 0.000 0.284 120 V C 0.216 175.955 176.094 -0.592 0.000 1.050 120 V CA -0.209 61.909 62.300 -0.303 0.000 0.981 120 V CB 1.096 32.743 31.823 -0.294 0.000 0.990 120 V HN 0.003 nan 8.190 nan 0.000 0.474 121 Y N 3.545 123.508 120.300 -0.561 0.000 2.335 121 Y HA 0.544 5.094 4.550 -0.000 0.000 0.323 121 Y C 0.668 175.984 175.900 -0.973 0.000 1.224 121 Y CA -0.259 57.477 58.100 -0.605 0.000 1.241 121 Y CB 1.001 39.254 38.460 -0.345 0.000 1.235 121 Y HN 0.592 nan 8.280 nan 0.000 0.492 122 H N 2.605 121.290 119.070 -0.641 0.000 2.895 122 H HA 0.538 5.094 4.556 -0.000 0.000 0.373 122 H C -1.136 173.886 175.328 -0.510 0.000 1.174 122 H CA -0.772 54.846 56.048 -0.716 0.000 1.144 122 H CB 2.367 31.364 29.762 -1.275 0.000 1.793 122 H HN 0.462 nan 8.280 nan 0.000 0.551 123 I N 3.329 123.819 120.570 -0.133 0.000 2.447 123 I HA 0.209 4.380 4.170 0.001 0.000 0.287 123 I C -0.303 175.813 176.117 -0.001 0.000 1.023 123 I CA -0.566 60.707 61.300 -0.045 0.000 1.083 123 I CB 1.979 39.961 38.000 -0.030 0.000 1.245 123 I HN 0.175 nan 8.210 nan 0.000 0.434 124 L N 6.697 127.912 121.223 -0.013 0.000 2.292 124 L HA 0.526 4.867 4.340 0.001 0.000 0.284 124 L C 0.051 176.880 176.870 -0.068 0.000 1.065 124 L CA -0.461 54.323 54.840 -0.094 0.000 0.806 124 L CB 0.825 42.647 42.059 -0.394 0.000 1.175 124 L HN 0.524 nan 8.230 nan 0.000 0.431 125 R N 2.920 123.450 120.500 0.050 0.000 2.621 125 R HA 0.353 4.694 4.340 0.001 0.000 0.292 125 R C -0.514 175.825 176.300 0.064 0.000 0.969 125 R CA -0.999 55.158 56.100 0.096 0.000 0.887 125 R CB 1.788 32.104 30.300 0.027 0.000 1.180 125 R HN 0.463 nan 8.270 nan 0.000 0.450 126 K N 2.079 122.482 120.400 0.005 0.000 3.096 126 K HA -0.193 4.127 4.320 0.001 0.000 0.266 126 K C 0.638 177.114 176.600 -0.208 0.000 1.043 126 K CA 1.061 57.036 56.287 -0.519 0.000 0.758 126 K CB -1.038 30.931 32.500 -0.885 0.000 1.260 126 K HN 0.793 nan 8.250 nan 0.000 0.481 127 H N -2.006 117.087 119.070 0.039 0.000 2.654 127 H HA 0.241 4.798 4.556 0.001 0.000 0.264 127 H C 0.230 175.812 175.328 0.424 0.000 0.954 127 H CA 0.273 56.440 56.048 0.198 0.000 1.199 127 H CB 0.809 30.685 29.762 0.190 0.000 1.446 127 H HN 0.100 nan 8.280 nan 0.000 0.516 128 S N 0.169 115.779 115.700 -0.151 0.000 2.540 128 S HA 0.647 5.117 4.470 0.001 0.000 0.275 128 S C -0.907 173.699 174.600 0.009 0.000 1.123 128 S CA -0.205 57.923 58.200 -0.121 0.000 0.907 128 S CB 1.408 64.399 63.200 -0.348 0.000 1.081 128 S HN 0.642 nan 8.310 nan 0.000 0.476 129 A N 3.427 126.160 122.820 -0.145 0.000 2.440 129 A HA 0.431 4.751 4.320 0.001 0.000 0.251 129 A C 0.941 178.399 177.584 -0.209 0.000 1.089 129 A CA -0.155 51.741 52.037 -0.236 0.000 0.779 129 A CB 0.328 19.161 19.000 -0.279 0.000 1.022 129 A HN 0.944 nan 8.150 nan 0.000 0.492 130 K N 0.963 121.237 120.400 -0.209 0.000 2.329 130 K HA 0.158 4.478 4.320 0.001 0.000 0.198 130 K C 0.606 177.115 176.600 -0.152 0.000 1.085 130 K CA 0.401 56.605 56.287 -0.139 0.000 0.961 130 K CB 0.302 32.753 32.500 -0.082 0.000 0.971 130 K HN 0.736 nan 8.250 nan 0.000 0.502 131 R N -0.011 120.373 120.500 -0.193 0.000 2.698 131 R HA 0.357 4.698 4.340 0.001 0.000 0.275 131 R C -1.644 174.542 176.300 -0.191 0.000 1.001 131 R CA -0.738 55.264 56.100 -0.163 0.000 0.896 131 R CB 2.035 32.259 30.300 -0.127 0.000 1.218 131 R HN 0.113 nan 8.270 nan 0.000 0.462 132 c N 1.135 119.645 118.600 -0.149 0.000 2.470 132 c HA 0.991 5.562 4.570 0.001 0.000 0.341 132 c C 0.234 174.266 174.090 -0.097 0.000 1.190 132 c CA -0.400 55.848 56.329 -0.134 0.000 1.904 132 c CB 1.512 43.951 42.510 -0.118 0.000 2.354 132 c HN 0.948 nan 8.230 nan 0.000 0.509 133 G N -0.334 108.420 108.800 -0.078 0.000 2.601 133 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 133 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 133 G C -1.673 173.208 174.900 -0.032 0.000 1.456 133 G CA -0.315 44.754 45.100 -0.052 0.000 0.804 133 G HN 0.808 nan 8.290 nan 0.000 0.499 134 c N 1.226 119.816 118.600 -0.016 0.000 2.394 134 c HA 0.697 5.268 4.570 0.001 0.000 0.362 134 c C 0.843 174.937 174.090 0.007 0.000 1.268 134 c CA -0.283 56.046 56.329 -0.000 0.000 1.828 134 c CB -1.965 40.549 42.510 0.006 0.000 2.442 134 c HN 0.649 nan 8.230 nan 0.000 0.549 135 I N 0.000 120.578 120.570 0.014 0.000 2.984 135 I HA 0.000 4.171 4.170 0.001 0.000 0.288 135 I CA 0.000 61.311 61.300 0.019 0.000 1.566 135 I CB 0.000 38.004 38.000 0.006 0.000 1.214 135 I HN 0.000 nan 8.210 nan 0.000 0.494