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 1h6k_1_X DATA FIRST_RESID 38 DATA SEQUENCE KSCTLYVGNL SFYTTEEQIY ELFSKSGDIK KIIMGLDKMX XXXCGFCFVE DATA SEQUENCE YYSRADAENA MRYINGTRLD DRIIRTDWDA G 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.574 176.600 -0.044 0.000 0.988 38 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 38 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 39 S N 0.695 116.357 115.700 -0.064 0.000 2.562 39 S HA 0.106 4.576 4.470 -0.000 0.000 0.281 39 S C 0.775 175.494 174.600 0.198 0.000 1.333 39 S CA 0.235 58.475 58.200 0.066 0.000 1.052 39 S CB 0.403 63.684 63.200 0.135 0.000 0.884 39 S HN 0.376 nan 8.310 nan 0.000 0.506 40 C N 3.954 123.398 119.300 0.239 0.000 3.115 40 C HA 0.404 4.864 4.460 -0.000 0.000 0.277 40 C C 0.429 175.606 174.990 0.312 0.000 1.460 40 C CA -0.498 58.710 59.018 0.317 0.000 1.789 40 C CB -1.307 26.557 27.740 0.207 0.000 2.674 40 C HN 0.848 nan 8.230 nan 0.000 0.582 41 T N 1.892 116.616 114.554 0.283 0.000 2.856 41 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 41 T C -0.611 174.170 174.700 0.134 0.000 1.008 41 T CA -0.128 62.063 62.100 0.151 0.000 0.997 41 T CB 1.521 70.427 68.868 0.065 0.000 0.992 41 T HN 0.104 nan 8.240 nan 0.000 0.454 42 L N 2.217 123.443 121.223 0.005 0.000 2.362 42 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 42 L C -0.938 175.850 176.870 -0.137 0.000 1.002 42 L CA -1.245 53.553 54.840 -0.070 0.000 0.818 42 L CB 1.552 43.530 42.059 -0.134 0.000 1.298 42 L HN 0.628 nan 8.230 nan 0.000 0.420 43 Y N 1.335 121.564 120.300 -0.117 0.000 2.309 43 Y HA 0.356 4.906 4.550 0.000 0.000 0.327 43 Y C 0.144 175.939 175.900 -0.174 0.000 1.172 43 Y CA -0.176 57.776 58.100 -0.246 0.000 1.280 43 Y CB 1.469 39.842 38.460 -0.144 0.000 1.234 43 Y HN 0.152 nan 8.280 nan 0.000 0.512 44 V N 3.091 122.978 119.914 -0.045 0.000 2.487 44 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 44 V C 0.177 176.217 176.094 -0.090 0.000 1.028 44 V CA -0.691 61.567 62.300 -0.069 0.000 0.860 44 V CB 1.431 33.124 31.823 -0.218 0.000 0.991 44 V HN 0.925 nan 8.190 nan 0.000 0.427 45 G N 1.932 110.614 108.800 -0.197 0.000 2.630 45 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 45 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 45 G C 0.037 174.666 174.900 -0.451 0.000 1.285 45 G CA -0.536 44.176 45.100 -0.647 0.000 0.958 45 G HN 0.785 nan 8.290 nan 0.000 0.479 46 N N -1.950 116.411 118.700 -0.565 0.000 2.829 46 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 46 N C 0.084 175.461 175.510 -0.222 0.000 1.090 46 N CA 0.544 53.410 53.050 -0.307 0.000 0.781 46 N CB -1.643 36.729 38.487 -0.192 0.000 1.124 46 N HN 0.519 nan 8.380 nan 0.000 0.559 47 L N 0.808 121.884 121.223 -0.245 0.000 2.439 47 L HA 0.205 4.545 4.340 -0.000 0.000 0.269 47 L C 1.335 178.113 176.870 -0.153 0.000 1.179 47 L CA -0.020 54.716 54.840 -0.172 0.000 0.828 47 L CB 0.656 42.622 42.059 -0.154 0.000 1.106 47 L HN 0.353 nan 8.230 nan 0.000 0.467 48 S N 1.508 117.086 115.700 -0.203 0.000 2.584 48 S HA -0.003 4.467 4.470 -0.000 0.000 0.270 48 S C 0.825 175.336 174.600 -0.149 0.000 1.346 48 S CA -0.417 57.627 58.200 -0.258 0.000 1.018 48 S CB 0.489 63.285 63.200 -0.673 0.000 0.899 48 S HN 0.555 nan 8.310 nan 0.000 0.542 49 F N 2.371 122.280 119.950 -0.068 0.000 2.202 49 F HA -0.082 4.445 4.527 0.000 0.000 0.301 49 F C 1.582 177.477 175.800 0.158 0.000 1.082 49 F CA 1.184 59.243 58.000 0.098 0.000 1.313 49 F CB -0.636 38.487 39.000 0.206 0.000 1.024 49 F HN 0.781 nan 8.300 nan 0.000 0.495 50 Y N -1.261 118.893 120.300 -0.243 0.000 2.466 50 Y HA 0.333 4.883 4.550 -0.000 0.000 0.272 50 Y C 0.875 176.659 175.900 -0.194 0.000 1.169 50 Y CA -0.402 57.496 58.100 -0.336 0.000 1.285 50 Y CB -1.538 36.851 38.460 -0.117 0.000 1.078 50 Y HN -0.244 nan 8.280 nan 0.000 0.523 51 T N 2.807 117.213 114.554 -0.248 0.000 2.902 51 T HA 0.154 4.504 4.350 -0.000 0.000 0.301 51 T C 0.616 175.254 174.700 -0.103 0.000 1.012 51 T CA 0.426 62.427 62.100 -0.166 0.000 1.151 51 T CB 0.635 69.401 68.868 -0.170 0.000 0.946 51 T HN 0.508 nan 8.240 nan 0.000 0.542 52 T N -0.033 114.491 114.554 -0.050 0.000 2.948 52 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 52 T C 1.243 175.949 174.700 0.010 0.000 1.019 52 T CA -1.023 61.063 62.100 -0.024 0.000 1.013 52 T CB 1.587 70.453 68.868 -0.003 0.000 1.117 52 T HN 0.620 nan 8.240 nan 0.000 0.533 53 E N 0.225 120.445 120.200 0.033 0.000 2.118 53 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 53 E C 1.499 178.218 176.600 0.198 0.000 0.992 53 E CA 1.452 57.905 56.400 0.088 0.000 0.804 53 E CB -0.063 29.704 29.700 0.112 0.000 0.741 53 E HN 0.743 nan 8.360 nan 0.000 0.458 54 E N 0.656 120.942 120.200 0.143 0.000 2.051 54 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 54 E C 2.141 178.829 176.600 0.147 0.000 0.991 54 E CA 1.558 58.042 56.400 0.139 0.000 0.799 54 E CB -0.098 29.635 29.700 0.055 0.000 0.748 54 E HN 0.365 nan 8.360 nan 0.000 0.449 55 Q N -0.224 119.633 119.800 0.095 0.000 2.119 55 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 55 Q C 2.003 178.075 176.000 0.120 0.000 0.972 55 Q CA 0.835 56.688 55.803 0.083 0.000 0.847 55 Q CB -0.009 28.753 28.738 0.040 0.000 0.903 55 Q HN 0.267 nan 8.270 nan 0.000 0.433 56 I N -0.392 120.245 120.570 0.111 0.000 2.252 56 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 56 I C 1.886 178.092 176.117 0.148 0.000 1.102 56 I CA 1.473 62.849 61.300 0.128 0.000 1.385 56 I CB -0.968 36.996 38.000 -0.060 0.000 1.064 56 I HN 0.227 nan 8.210 nan 0.000 0.414 57 Y N 1.516 121.854 120.300 0.062 0.000 2.128 57 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 57 Y C 2.776 178.732 175.900 0.092 0.000 1.154 57 Y CA 2.318 60.452 58.100 0.057 0.000 1.149 57 Y CB -0.386 38.089 38.460 0.024 0.000 0.976 57 Y HN 0.194 nan 8.280 nan 0.000 0.505 58 E N 0.011 120.358 120.200 0.245 0.000 2.051 58 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 58 E C 2.046 178.719 176.600 0.122 0.000 0.991 58 E CA 1.280 57.774 56.400 0.156 0.000 0.799 58 E CB -0.600 29.162 29.700 0.103 0.000 0.748 58 E HN 0.317 nan 8.360 nan 0.000 0.449 59 L N -0.440 120.852 121.223 0.115 0.000 1.994 59 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 59 L C 2.000 178.850 176.870 -0.032 0.000 1.071 59 L CA 1.806 56.654 54.840 0.013 0.000 0.745 59 L CB -0.761 41.282 42.059 -0.027 0.000 0.892 59 L HN 0.204 nan 8.230 nan 0.000 0.431 60 F N -0.637 119.334 119.950 0.034 0.000 2.502 60 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 60 F C 2.484 178.380 175.800 0.161 0.000 1.111 60 F CA 1.048 59.095 58.000 0.078 0.000 1.445 60 F CB -0.633 38.355 39.000 -0.019 0.000 1.081 60 F HN 0.030 nan 8.300 nan 0.000 0.558 61 S N -0.417 115.434 115.700 0.252 0.000 2.507 61 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 61 S C 1.808 176.520 174.600 0.188 0.000 0.988 61 S CA 0.654 58.998 58.200 0.240 0.000 0.944 61 S CB -0.249 63.081 63.200 0.215 0.000 0.762 61 S HN 0.359 nan 8.310 nan 0.000 0.526 62 K N 1.341 121.816 120.400 0.125 0.000 2.365 62 K HA 0.003 4.323 4.320 -0.000 0.000 0.199 62 K C 1.937 178.583 176.600 0.077 0.000 1.045 62 K CA 1.217 57.545 56.287 0.069 0.000 0.962 62 K CB 0.005 32.511 32.500 0.010 0.000 0.759 62 K HN 0.420 nan 8.250 nan 0.000 0.469 63 S N -1.057 114.716 115.700 0.122 0.000 2.539 63 S HA 0.293 4.763 4.470 -0.000 0.000 0.221 63 S C 0.554 175.198 174.600 0.074 0.000 0.987 63 S CA -0.024 58.222 58.200 0.077 0.000 0.929 63 S CB 0.957 64.166 63.200 0.016 0.000 0.832 63 S HN 0.269 nan 8.310 nan 0.000 0.492 64 G N 0.446 109.372 108.800 0.209 0.000 2.356 64 G HA2 0.229 4.189 3.960 -0.000 0.000 0.300 64 G HA3 0.229 4.189 3.960 -0.000 0.000 0.300 64 G C -2.405 172.737 174.900 0.402 0.000 1.331 64 G CA -0.930 44.322 45.100 0.253 0.000 0.905 64 G HN 0.111 nan 8.290 nan 0.000 0.587 65 D N 0.503 121.128 120.400 0.374 0.000 2.348 65 D HA 0.331 4.971 4.640 -0.000 0.000 0.253 65 D C 0.374 176.928 176.300 0.424 0.000 1.161 65 D CA 0.444 54.669 54.000 0.375 0.000 0.876 65 D CB 1.565 42.556 40.800 0.320 0.000 1.160 65 D HN 0.340 nan 8.370 nan 0.000 0.459 66 I N 2.554 123.255 120.570 0.218 0.000 2.342 66 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 66 I C 1.780 177.859 176.117 -0.064 0.000 1.010 66 I CA -0.349 60.874 61.300 -0.129 0.000 1.308 66 I CB 1.590 39.411 38.000 -0.298 0.000 1.400 66 I HN 0.284 nan 8.210 nan 0.000 0.488 67 K N 6.075 126.187 120.400 -0.480 0.000 2.044 67 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 67 K C 0.529 176.974 176.600 -0.259 0.000 1.049 67 K CA 1.123 56.990 56.287 -0.700 0.000 0.945 67 K CB 0.398 32.142 32.500 -1.260 0.000 0.724 67 K HN 0.534 nan 8.250 nan 0.000 0.440 68 K N 0.205 120.428 120.400 -0.296 0.000 2.546 68 K HA 0.361 4.681 4.320 -0.000 0.000 0.264 68 K C -1.759 174.664 176.600 -0.295 0.000 0.937 68 K CA -0.619 55.548 56.287 -0.200 0.000 0.833 68 K CB 1.564 33.967 32.500 -0.162 0.000 1.378 68 K HN 0.006 nan 8.250 nan 0.000 0.432 69 I N 4.681 125.100 120.570 -0.253 0.000 2.498 69 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 69 I C -0.778 175.272 176.117 -0.112 0.000 1.032 69 I CA -0.915 60.217 61.300 -0.281 0.000 1.073 69 I CB 1.881 39.605 38.000 -0.460 0.000 1.251 69 I HN 0.486 nan 8.210 nan 0.000 0.426 70 I N 6.460 127.001 120.570 -0.049 0.000 2.410 70 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 70 I C -0.376 175.799 176.117 0.096 0.000 1.009 70 I CA -0.634 60.683 61.300 0.027 0.000 1.111 70 I CB 1.521 39.523 38.000 0.003 0.000 1.262 70 I HN 0.346 nan 8.210 nan 0.000 0.443 71 M N 4.626 124.259 119.600 0.056 0.000 2.211 71 M HA 0.527 5.007 4.480 -0.000 0.000 0.356 71 M C 0.701 177.069 176.300 0.112 0.000 1.216 71 M CA 0.114 55.448 55.300 0.057 0.000 1.134 71 M CB 0.323 32.936 32.600 0.023 0.000 1.564 71 M HN 0.852 nan 8.290 nan 0.000 0.463 72 G N 2.300 111.181 108.800 0.135 0.000 2.631 72 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.504 72 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.504 72 G C -0.301 174.757 174.900 0.264 0.000 1.306 72 G CA -0.862 44.342 45.100 0.173 0.000 0.897 72 G HN 0.661 nan 8.290 nan 0.000 0.520 73 L N 0.089 121.455 121.223 0.238 0.000 2.667 73 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 73 L C 0.568 177.630 176.870 0.319 0.000 1.138 73 L CA 0.133 55.154 54.840 0.302 0.000 0.921 73 L CB 0.335 42.446 42.059 0.086 0.000 1.180 73 L HN 0.532 nan 8.230 nan 0.000 0.487 74 D N 0.441 120.961 120.400 0.201 0.000 2.412 74 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 74 D C 0.774 177.029 176.300 -0.075 0.000 1.093 74 D CA -0.109 53.924 54.000 0.056 0.000 0.850 74 D CB 1.033 41.854 40.800 0.035 0.000 1.046 74 D HN -0.153 nan 8.370 nan 0.000 0.507 75 K N 2.993 123.232 120.400 -0.267 0.000 2.551 75 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 75 K C 0.324 176.762 176.600 -0.269 0.000 1.027 75 K CA 0.430 56.418 56.287 -0.499 0.000 1.059 75 K CB 0.181 32.235 32.500 -0.743 0.000 0.831 75 K HN 0.523 nan 8.250 nan 0.000 0.508 82 G N 0.833 109.680 108.800 0.078 0.000 2.143 82 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 82 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 82 G C -0.425 174.287 174.900 -0.313 0.000 0.991 82 G CA 0.801 45.830 45.100 -0.119 0.000 0.689 82 G HN 0.770 nan 8.290 nan 0.000 0.522 83 F N -0.171 119.753 119.950 -0.043 0.000 2.579 83 F HA 0.769 5.296 4.527 -0.000 0.000 0.324 83 F C 0.901 176.616 175.800 -0.143 0.000 1.058 83 F CA -0.197 57.739 58.000 -0.106 0.000 0.944 83 F CB 2.077 41.012 39.000 -0.108 0.000 1.245 83 F HN 0.651 nan 8.300 nan 0.000 0.477 84 C N -0.024 119.245 119.300 -0.052 0.000 3.321 84 C HA 0.784 5.244 4.460 -0.000 0.000 0.329 84 C C -1.729 173.043 174.990 -0.363 0.000 1.394 84 C CA -1.403 57.537 59.018 -0.130 0.000 1.291 84 C CB 0.865 28.531 27.740 -0.123 0.000 1.606 84 C HN 0.619 nan 8.230 nan 0.000 0.463 85 F N 0.946 120.785 119.950 -0.186 0.000 2.495 85 F HA 0.710 5.237 4.527 0.000 0.000 0.327 85 F C 0.100 175.684 175.800 -0.359 0.000 1.103 85 F CA -0.794 57.043 58.000 -0.272 0.000 0.949 85 F CB 2.178 41.013 39.000 -0.275 0.000 1.142 85 F HN 0.533 nan 8.300 nan 0.000 0.457 86 V N 2.362 122.117 119.914 -0.264 0.000 2.407 86 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 86 V C -0.494 175.399 176.094 -0.336 0.000 1.018 86 V CA -0.851 61.183 62.300 -0.444 0.000 0.842 86 V CB 1.450 32.844 31.823 -0.715 0.000 0.996 86 V HN 0.766 nan 8.190 nan 0.000 0.426 87 E N 3.926 123.909 120.200 -0.362 0.000 2.151 87 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 87 E C -1.606 174.765 176.600 -0.382 0.000 0.936 87 E CA -0.498 55.751 56.400 -0.252 0.000 0.777 87 E CB 1.270 30.845 29.700 -0.208 0.000 1.108 87 E HN 0.610 nan 8.360 nan 0.000 0.401 88 Y N 2.250 122.486 120.300 -0.107 0.000 2.488 88 Y HA 0.161 4.711 4.550 -0.000 0.000 0.325 88 Y C 0.523 176.353 175.900 -0.116 0.000 1.204 88 Y CA -0.472 57.582 58.100 -0.075 0.000 1.229 88 Y CB 0.747 39.238 38.460 0.052 0.000 1.274 88 Y HN 0.612 nan 8.280 nan 0.000 0.493 89 Y N -0.071 120.365 120.300 0.226 0.000 2.263 89 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 89 Y C 1.247 177.231 175.900 0.140 0.000 1.130 89 Y CA 0.963 59.149 58.100 0.142 0.000 1.179 89 Y CB 0.045 38.573 38.460 0.113 0.000 0.998 89 Y HN 0.426 nan 8.280 nan 0.000 0.532 90 S N -0.653 115.233 115.700 0.310 0.000 2.532 90 S HA 0.435 4.905 4.470 -0.000 0.000 0.301 90 S C 0.661 175.358 174.600 0.161 0.000 1.083 90 S CA -0.987 57.331 58.200 0.197 0.000 1.025 90 S CB 2.573 65.866 63.200 0.154 0.000 1.056 90 S HN 0.167 nan 8.310 nan 0.000 0.494 91 R N 2.412 122.990 120.500 0.130 0.000 2.081 91 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 91 R C 2.215 178.588 176.300 0.121 0.000 1.131 91 R CA 2.236 58.419 56.100 0.139 0.000 0.960 91 R CB -1.360 28.983 30.300 0.072 0.000 0.856 91 R HN 0.872 nan 8.270 nan 0.000 0.436 92 A N 0.673 123.536 122.820 0.072 0.000 1.940 92 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 92 A C 1.611 179.188 177.584 -0.012 0.000 1.176 92 A CA 2.028 54.093 52.037 0.047 0.000 0.631 92 A CB -0.654 18.372 19.000 0.043 0.000 0.814 92 A HN 0.471 nan 8.150 nan 0.000 0.446 93 D N -0.072 120.281 120.400 -0.079 0.000 2.149 93 D HA 0.035 4.675 4.640 -0.000 0.000 0.201 93 D C 2.174 178.061 176.300 -0.689 0.000 0.972 93 D CA 1.368 55.188 54.000 -0.299 0.000 0.835 93 D CB -0.439 40.221 40.800 -0.233 0.000 0.966 93 D HN 0.439 nan 8.370 nan 0.000 0.476 94 A N 1.099 123.606 122.820 -0.520 0.000 1.930 94 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 94 A C 2.029 179.480 177.584 -0.220 0.000 1.175 94 A CA 1.235 53.035 52.037 -0.395 0.000 0.627 94 A CB -0.447 18.630 19.000 0.128 0.000 0.815 94 A HN 0.185 nan 8.150 nan 0.000 0.443 95 E N 0.067 120.313 120.200 0.076 0.000 2.077 95 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 95 E C 1.565 178.111 176.600 -0.091 0.000 0.989 95 E CA 1.102 57.581 56.400 0.131 0.000 0.800 95 E CB -0.233 29.589 29.700 0.204 0.000 0.746 95 E HN 0.508 nan 8.360 nan 0.000 0.452 96 N N 0.684 119.319 118.700 -0.108 0.000 2.309 96 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 96 N C 1.647 177.078 175.510 -0.133 0.000 1.018 96 N CA 1.053 54.044 53.050 -0.098 0.000 0.876 96 N CB -0.157 38.377 38.487 0.078 0.000 0.972 96 N HN 0.135 nan 8.380 nan 0.000 0.434 97 A N 1.142 123.861 122.820 -0.170 0.000 1.898 97 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 97 A C 2.200 179.693 177.584 -0.151 0.000 1.181 97 A CA 1.053 53.031 52.037 -0.098 0.000 0.620 97 A CB -0.293 18.756 19.000 0.082 0.000 0.819 97 A HN 0.098 nan 8.150 nan 0.000 0.442 98 M N -0.671 118.788 119.600 -0.235 0.000 2.213 98 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 98 M C 2.178 178.325 176.300 -0.255 0.000 1.062 98 M CA 1.409 56.556 55.300 -0.255 0.000 1.105 98 M CB -0.999 31.412 32.600 -0.314 0.000 1.385 98 M HN 0.420 nan 8.290 nan 0.000 0.417 99 R N -1.370 118.886 120.500 -0.405 0.000 2.093 99 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 99 R C 1.250 177.142 176.300 -0.681 0.000 1.101 99 R CA 1.190 56.870 56.100 -0.701 0.000 0.979 99 R CB 0.155 29.665 30.300 -1.316 0.000 0.877 99 R HN 0.364 nan 8.270 nan 0.000 0.441 100 Y N -1.808 118.448 120.300 -0.073 0.000 2.425 100 Y HA 0.246 4.796 4.550 -0.000 0.000 0.261 100 Y C 1.675 177.499 175.900 -0.126 0.000 1.084 100 Y CA -0.480 57.570 58.100 -0.084 0.000 1.248 100 Y CB 0.508 38.923 38.460 -0.074 0.000 1.270 100 Y HN -0.115 nan 8.280 nan 0.000 0.524 101 I N -0.336 120.188 120.570 -0.076 0.000 2.810 101 I HA -0.034 4.136 4.170 -0.000 0.000 0.262 101 I C 0.594 176.606 176.117 -0.175 0.000 1.131 101 I CA 0.275 61.439 61.300 -0.227 0.000 1.453 101 I CB -0.805 36.878 38.000 -0.528 0.000 1.161 101 I HN 0.123 nan 8.210 nan 0.000 0.444 102 N N 2.153 120.783 118.700 -0.116 0.000 2.292 102 N HA -0.013 4.727 4.740 -0.000 0.000 0.258 102 N C 1.103 176.578 175.510 -0.058 0.000 1.261 102 N CA 1.580 54.591 53.050 -0.065 0.000 0.845 102 N CB 0.369 38.809 38.487 -0.077 0.000 1.064 102 N HN 0.508 nan 8.380 nan 0.000 0.471 103 G N 1.195 109.968 108.800 -0.044 0.000 2.162 103 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 103 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 103 G C 0.305 175.183 174.900 -0.037 0.000 0.976 103 G CA 0.986 46.064 45.100 -0.036 0.000 0.655 103 G HN 1.060 nan 8.290 nan 0.000 0.533 104 T N -2.783 111.740 114.554 -0.052 0.000 2.841 104 T HA 0.793 5.143 4.350 -0.000 0.000 0.276 104 T C 0.194 174.861 174.700 -0.055 0.000 1.003 104 T CA -0.774 61.295 62.100 -0.051 0.000 0.995 104 T CB 1.788 70.619 68.868 -0.061 0.000 1.260 104 T HN 0.409 nan 8.240 nan 0.000 0.581 105 R N -0.218 120.252 120.500 -0.051 0.000 2.540 105 R HA 0.752 5.092 4.340 -0.000 0.000 0.287 105 R C -1.373 174.897 176.300 -0.049 0.000 0.980 105 R CA -0.935 55.137 56.100 -0.046 0.000 0.966 105 R CB 1.206 31.485 30.300 -0.035 0.000 1.106 105 R HN 0.490 nan 8.270 nan 0.000 0.480 106 L N 2.122 123.316 121.223 -0.048 0.000 2.516 106 L HA 0.222 4.562 4.340 -0.000 0.000 0.267 106 L C -0.926 175.900 176.870 -0.074 0.000 0.957 106 L CA -0.024 54.789 54.840 -0.045 0.000 0.860 106 L CB 1.639 43.685 42.059 -0.022 0.000 1.265 106 L HN 0.705 nan 8.230 nan 0.000 0.403 107 D N 3.364 123.722 120.400 -0.070 0.000 2.772 107 D HA -0.242 4.398 4.640 -0.000 0.000 0.233 107 D C 0.732 176.991 176.300 -0.069 0.000 1.143 107 D CA 1.643 55.584 54.000 -0.097 0.000 0.700 107 D CB -0.656 39.992 40.800 -0.254 0.000 1.076 107 D HN 0.983 nan 8.370 nan 0.000 0.430 108 D N -1.504 118.874 120.400 -0.036 0.000 3.077 108 D HA -0.263 4.377 4.640 -0.000 0.000 0.217 108 D C -0.326 175.955 176.300 -0.031 0.000 1.162 108 D CA 1.426 55.413 54.000 -0.021 0.000 0.943 108 D CB -0.376 40.426 40.800 0.003 0.000 1.122 108 D HN 0.614 nan 8.370 nan 0.000 0.413 109 R N 0.143 120.611 120.500 -0.054 0.000 2.407 109 R HA 0.562 4.902 4.340 -0.000 0.000 0.303 109 R C 0.127 176.395 176.300 -0.054 0.000 0.981 109 R CA -0.969 55.097 56.100 -0.057 0.000 0.905 109 R CB 1.119 31.368 30.300 -0.084 0.000 1.099 109 R HN 0.173 nan 8.270 nan 0.000 0.459 110 I N 5.538 126.080 120.570 -0.047 0.000 2.421 110 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 110 I C 0.963 177.048 176.117 -0.054 0.000 1.089 110 I CA 0.091 61.364 61.300 -0.044 0.000 1.354 110 I CB 0.052 38.031 38.000 -0.036 0.000 1.413 110 I HN 0.460 nan 8.210 nan 0.000 0.513 111 I N 4.979 125.520 120.570 -0.047 0.000 2.834 111 I HA 0.567 4.737 4.170 -0.000 0.000 0.305 111 I C -0.370 175.727 176.117 -0.034 0.000 1.008 111 I CA -0.753 60.520 61.300 -0.044 0.000 1.273 111 I CB 1.006 39.008 38.000 0.003 0.000 1.432 111 I HN 0.527 nan 8.210 nan 0.000 0.557 112 R N 2.535 123.010 120.500 -0.041 0.000 2.621 112 R HA 0.594 4.934 4.340 -0.000 0.000 0.292 112 R C -0.847 175.454 176.300 0.001 0.000 0.969 112 R CA -0.702 55.382 56.100 -0.027 0.000 0.887 112 R CB 2.007 32.282 30.300 -0.040 0.000 1.180 112 R HN 0.850 nan 8.270 nan 0.000 0.450 113 T N -1.766 112.790 114.554 0.004 0.000 2.924 113 T HA 0.647 4.997 4.350 -0.000 0.000 0.291 113 T C -0.848 173.820 174.700 -0.054 0.000 1.045 113 T CA -0.773 61.326 62.100 -0.001 0.000 1.015 113 T CB 2.198 71.080 68.868 0.024 0.000 1.103 113 T HN 0.509 nan 8.240 nan 0.000 0.496 114 D N -0.596 119.772 120.400 -0.053 0.000 2.648 114 D HA 0.334 4.974 4.640 -0.000 0.000 0.244 114 D C -1.524 174.777 176.300 0.001 0.000 1.244 114 D CA -0.648 53.317 54.000 -0.058 0.000 0.772 114 D CB 1.080 41.911 40.800 0.051 0.000 1.379 114 D HN 0.682 nan 8.370 nan 0.000 0.428 115 W N 1.310 122.697 121.300 0.144 0.000 2.223 115 W HA 0.199 4.859 4.660 -0.000 0.000 0.334 115 W C 0.613 177.285 176.519 0.255 0.000 1.334 115 W CA -0.073 57.363 57.345 0.152 0.000 1.246 115 W CB 0.418 29.936 29.460 0.096 0.000 1.184 115 W HN 0.177 nan 8.180 nan 0.000 0.563 116 D N 2.623 123.295 120.400 0.453 0.000 2.485 116 D HA 0.485 5.125 4.640 -0.000 0.000 0.221 116 D C -0.275 176.191 176.300 0.276 0.000 1.112 116 D CA -0.062 54.145 54.000 0.344 0.000 0.911 116 D CB 0.074 40.853 40.800 -0.035 0.000 1.019 116 D HN 0.325 nan 8.370 nan 0.000 0.516 117 A N 1.888 124.867 122.820 0.265 0.000 3.458 117 A HA 0.985 5.305 4.320 -0.000 0.000 0.205 117 A C 0.756 178.405 177.584 0.107 0.000 1.060 117 A CA -0.072 52.055 52.037 0.150 0.000 0.829 117 A CB 0.287 19.345 19.000 0.098 0.000 1.419 117 A HN 1.047 nan 8.150 nan 0.000 0.644 118 G N 0.000 108.835 108.800 0.058 0.000 0.000 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 118 G CA 0.000 45.125 45.100 0.041 0.000 0.000 118 G HN 0.000 nan 8.290 nan 0.000 0.000