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 2c62_1_A DATA FIRST_RESID 62 DATA SEQUENCE AMFQIGKMRY VSVRDFKGKV LIDIREYWMD PEGEMKPGRK GISLNPEQWS DATA SEQUENCE QLKEQISDID DAVRKL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.359 177.584 -0.375 0.000 1.274 62 A CA 0.000 51.889 52.037 -0.247 0.000 0.836 62 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 63 M N 1.635 120.860 119.600 -0.626 0.000 2.395 63 M HA 0.658 5.138 4.480 -0.000 0.000 0.307 63 M C -1.677 174.194 176.300 -0.716 0.000 1.091 63 M CA -0.111 54.885 55.300 -0.507 0.000 0.919 63 M CB 1.884 34.199 32.600 -0.474 0.000 1.662 63 M HN 0.597 nan 8.290 nan 0.000 0.440 64 F N 1.317 121.345 119.950 0.131 0.000 2.500 64 F HA 0.373 4.900 4.527 -0.000 0.000 0.349 64 F C 0.163 176.062 175.800 0.166 0.000 1.127 64 F CA -0.737 57.339 58.000 0.127 0.000 0.998 64 F CB 1.403 40.438 39.000 0.057 0.000 1.237 64 F HN 0.494 nan 8.300 nan 0.000 0.439 65 Q N 4.030 123.954 119.800 0.207 0.000 2.332 65 Q HA 0.315 4.655 4.340 -0.000 0.000 0.263 65 Q C 0.693 176.637 176.000 -0.093 0.000 0.979 65 Q CA 0.174 55.863 55.803 -0.191 0.000 0.885 65 Q CB 0.819 29.363 28.738 -0.323 0.000 1.218 65 Q HN 0.888 nan 8.270 nan 0.000 0.405 66 I N -0.057 120.420 120.570 -0.155 0.000 4.338 66 I HA 0.577 4.747 4.170 -0.000 0.000 0.329 66 I C 0.375 176.443 176.117 -0.081 0.000 1.378 66 I CA -0.321 60.948 61.300 -0.052 0.000 1.170 66 I CB 1.084 39.096 38.000 0.020 0.000 1.206 66 I HN 0.512 nan 8.210 nan 0.000 0.432 67 G N 0.963 109.663 108.800 -0.167 0.000 2.608 67 G HA2 0.197 4.157 3.960 -0.000 0.000 0.291 67 G HA3 0.197 4.157 3.960 -0.000 0.000 0.291 67 G C -0.168 174.633 174.900 -0.165 0.000 1.425 67 G CA -0.303 44.725 45.100 -0.119 0.000 0.787 67 G HN -0.034 nan 8.290 nan 0.000 0.484 68 K N -0.959 119.390 120.400 -0.085 0.000 2.089 68 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 68 K C 1.228 177.795 176.600 -0.055 0.000 1.048 68 K CA 1.866 58.117 56.287 -0.060 0.000 0.926 68 K CB -0.161 32.330 32.500 -0.014 0.000 0.714 68 K HN 0.366 nan 8.250 nan 0.000 0.448 69 M N 0.063 119.651 119.600 -0.020 0.000 2.747 69 M HA 0.234 4.713 4.480 -0.000 0.000 0.402 69 M C -0.928 175.459 176.300 0.146 0.000 1.238 69 M CA -0.075 55.279 55.300 0.090 0.000 0.877 69 M CB 1.682 34.377 32.600 0.157 0.000 1.424 69 M HN -0.136 nan 8.290 nan 0.000 0.511 70 R N -0.429 120.029 120.500 -0.069 0.000 2.686 70 R HA 0.773 5.113 4.340 -0.000 0.000 0.286 70 R C -1.596 174.576 176.300 -0.213 0.000 0.969 70 R CA -0.587 55.534 56.100 0.035 0.000 0.898 70 R CB 2.075 32.400 30.300 0.041 0.000 1.183 70 R HN 0.033 nan 8.270 nan 0.000 0.456 71 Y N -0.422 119.971 120.300 0.156 0.000 2.625 71 Y HA 0.434 4.984 4.550 -0.000 0.000 0.338 71 Y C -0.597 175.389 175.900 0.142 0.000 1.123 71 Y CA -1.002 57.156 58.100 0.095 0.000 1.046 71 Y CB 1.866 40.298 38.460 -0.046 0.000 1.299 71 Y HN 0.134 nan 8.280 nan 0.000 0.464 72 V N 2.122 122.230 119.914 0.323 0.000 2.378 72 V HA 0.548 4.668 4.120 -0.000 0.000 0.288 72 V C -0.620 175.621 176.094 0.244 0.000 1.016 72 V CA -0.737 61.688 62.300 0.209 0.000 0.840 72 V CB 1.247 33.144 31.823 0.123 0.000 0.994 72 V HN 0.783 nan 8.190 nan 0.000 0.431 73 S N 4.466 120.253 115.700 0.145 0.000 2.537 73 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 73 S C -0.858 173.772 174.600 0.050 0.000 1.092 73 S CA -0.758 57.495 58.200 0.089 0.000 1.048 73 S CB 2.057 65.289 63.200 0.054 0.000 1.053 73 S HN 0.363 nan 8.310 nan 0.000 0.501 74 V N 3.591 123.544 119.914 0.065 0.000 2.407 74 V HA 0.726 4.846 4.120 -0.000 0.000 0.291 74 V C 0.022 176.132 176.094 0.026 0.000 1.018 74 V CA -0.642 61.678 62.300 0.032 0.000 0.842 74 V CB 0.869 32.742 31.823 0.084 0.000 0.996 74 V HN 1.105 nan 8.190 nan 0.000 0.426 75 R N 1.811 122.324 120.500 0.021 0.000 2.752 75 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 75 R C -1.811 174.527 176.300 0.064 0.000 1.026 75 R CA -0.960 55.163 56.100 0.038 0.000 0.901 75 R CB 2.074 32.397 30.300 0.037 0.000 1.243 75 R HN 0.501 nan 8.270 nan 0.000 0.463 76 D N 0.362 120.809 120.400 0.079 0.000 2.193 76 D HA 0.390 5.030 4.640 -0.000 0.000 0.244 76 D C -1.740 174.663 176.300 0.172 0.000 1.064 76 D CA -0.333 53.723 54.000 0.093 0.000 0.845 76 D CB 1.027 41.858 40.800 0.051 0.000 1.148 76 D HN 0.370 nan 8.370 nan 0.000 0.464 77 F N 4.341 124.291 119.950 -0.000 0.000 2.553 77 F HA 0.308 4.835 4.527 -0.000 0.000 0.335 77 F C -0.444 175.357 175.800 0.002 0.000 1.148 77 F CA -0.962 57.038 58.000 0.000 0.000 0.963 77 F CB 0.953 39.954 39.000 0.001 0.000 1.217 77 F HN 0.264 nan 8.300 nan 0.000 0.441 78 K N 4.260 124.339 120.400 -0.536 0.000 3.077 78 K HA -0.199 4.121 4.320 -0.000 0.000 0.264 78 K C 0.830 177.318 176.600 -0.187 0.000 1.008 78 K CA 0.949 56.971 56.287 -0.441 0.000 0.740 78 K CB -2.063 30.059 32.500 -0.630 0.000 1.273 78 K HN 1.535 nan 8.250 nan 0.000 0.477 79 G N -0.645 108.095 108.800 -0.101 0.000 2.143 79 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 79 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 79 G C -0.176 174.720 174.900 -0.006 0.000 0.991 79 G CA 0.724 45.799 45.100 -0.042 0.000 0.689 79 G HN 0.248 nan 8.290 nan 0.000 0.522 80 K N 0.112 120.524 120.400 0.020 0.000 2.324 80 K HA 0.612 4.932 4.320 -0.000 0.000 0.253 80 K C 0.018 176.669 176.600 0.085 0.000 0.932 80 K CA -0.791 55.533 56.287 0.060 0.000 0.799 80 K CB 2.550 35.105 32.500 0.091 0.000 1.154 80 K HN 0.074 nan 8.250 nan 0.000 0.425 81 V N 4.646 124.599 119.914 0.064 0.000 2.461 81 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 81 V C 0.187 176.310 176.094 0.049 0.000 1.047 81 V CA -0.525 61.807 62.300 0.053 0.000 0.955 81 V CB 0.468 32.314 31.823 0.037 0.000 0.988 81 V HN 0.483 nan 8.190 nan 0.000 0.471 82 L N 5.992 127.237 121.223 0.037 0.000 2.365 82 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 82 L C -0.987 175.853 176.870 -0.050 0.000 1.000 82 L CA -0.688 54.158 54.840 0.010 0.000 0.819 82 L CB 2.228 44.301 42.059 0.023 0.000 1.284 82 L HN 0.437 nan 8.230 nan 0.000 0.418 83 I N 1.949 122.460 120.570 -0.099 0.000 2.371 83 I HA 0.214 4.384 4.170 -0.000 0.000 0.282 83 I C -0.413 175.631 176.117 -0.122 0.000 1.031 83 I CA -0.019 61.150 61.300 -0.217 0.000 1.180 83 I CB 1.161 38.854 38.000 -0.512 0.000 1.336 83 I HN 0.413 nan 8.210 nan 0.000 0.467 84 D N 6.562 126.925 120.400 -0.063 0.000 2.232 84 D HA 0.484 5.124 4.640 -0.000 0.000 0.242 84 D C -0.547 175.776 176.300 0.040 0.000 1.093 84 D CA -0.191 53.804 54.000 -0.009 0.000 0.845 84 D CB 0.974 41.774 40.800 -0.000 0.000 1.124 84 D HN 0.321 nan 8.370 nan 0.000 0.467 85 I N 4.545 125.147 120.570 0.052 0.000 2.330 85 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 85 I C 0.224 176.401 176.117 0.101 0.000 1.025 85 I CA -0.531 60.826 61.300 0.096 0.000 1.197 85 I CB 0.838 38.895 38.000 0.095 0.000 1.358 85 I HN 0.223 nan 8.210 nan 0.000 0.467 86 R N 4.581 125.182 120.500 0.169 0.000 2.739 86 R HA 0.409 4.748 4.340 -0.000 0.000 0.271 86 R C -1.268 175.170 176.300 0.231 0.000 1.010 86 R CA -0.714 55.457 56.100 0.117 0.000 0.897 86 R CB 2.429 32.711 30.300 -0.029 0.000 1.236 86 R HN 0.583 nan 8.270 nan 0.000 0.466 87 E N 1.740 122.010 120.200 0.116 0.000 2.231 87 E HA 0.264 4.614 4.350 -0.000 0.000 0.277 87 E C -1.394 175.300 176.600 0.157 0.000 0.999 87 E CA -0.491 56.035 56.400 0.210 0.000 0.827 87 E CB 0.801 30.570 29.700 0.116 0.000 1.101 87 E HN 0.357 nan 8.360 nan 0.000 0.393 88 Y N 2.519 122.961 120.300 0.237 0.000 2.567 88 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 88 Y C -0.156 175.948 175.900 0.340 0.000 1.106 88 Y CA -0.599 57.661 58.100 0.267 0.000 1.157 88 Y CB 1.080 39.645 38.460 0.175 0.000 1.277 88 Y HN 0.496 nan 8.280 nan 0.000 0.490 89 W N 0.113 121.510 121.300 0.161 0.000 3.038 89 W HA 0.738 5.398 4.660 0.000 0.000 0.347 89 W C -2.231 174.340 176.519 0.087 0.000 1.219 89 W CA -1.775 55.627 57.345 0.096 0.000 1.142 89 W CB 1.005 30.489 29.460 0.040 0.000 1.484 89 W HN 0.395 nan 8.180 nan 0.000 0.586 90 M N 2.883 122.542 119.600 0.098 0.000 2.243 90 M HA 0.159 4.639 4.480 -0.000 0.000 0.324 90 M C -0.300 175.924 176.300 -0.127 0.000 1.031 90 M CA -0.495 54.728 55.300 -0.127 0.000 0.949 90 M CB 1.806 34.404 32.600 -0.004 0.000 1.615 90 M HN 0.379 nan 8.290 nan 0.000 0.430 91 D N 3.232 123.380 120.400 -0.419 0.000 2.451 91 D HA 0.320 4.960 4.640 -0.000 0.000 0.259 91 D C -2.067 174.221 176.300 -0.019 0.000 1.201 91 D CA -1.754 52.108 54.000 -0.229 0.000 1.028 91 D CB 0.029 40.566 40.800 -0.439 0.000 1.095 91 D HN 0.200 nan 8.370 nan 0.000 0.539 92 P HA -0.097 nan 4.420 nan 0.000 0.221 92 P C 0.495 177.800 177.300 0.009 0.000 1.145 92 P CA 1.055 64.184 63.100 0.048 0.000 0.795 92 P CB 0.152 31.892 31.700 0.067 0.000 0.775 93 E N -1.815 118.373 120.200 -0.020 0.000 2.474 93 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 93 E C 1.334 177.908 176.600 -0.043 0.000 1.039 93 E CA 0.537 56.920 56.400 -0.029 0.000 0.881 93 E CB -0.327 29.353 29.700 -0.034 0.000 0.970 93 E HN 0.197 nan 8.360 nan 0.000 0.486 94 G N 1.750 110.517 108.800 -0.055 0.000 2.132 94 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 94 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 94 G C -0.109 174.736 174.900 -0.092 0.000 1.000 94 G CA -0.134 44.931 45.100 -0.059 0.000 0.693 94 G HN 0.090 nan 8.290 nan 0.000 0.515 95 E N -0.177 119.938 120.200 -0.141 0.000 2.191 95 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 95 E C 0.484 176.931 176.600 -0.255 0.000 0.972 95 E CA -0.746 55.552 56.400 -0.171 0.000 0.804 95 E CB 1.380 30.979 29.700 -0.168 0.000 1.110 95 E HN 0.455 nan 8.360 nan 0.000 0.394 96 M N 3.473 122.956 119.600 -0.194 0.000 2.162 96 M HA 0.123 4.603 4.480 -0.000 0.000 0.356 96 M C -0.666 175.503 176.300 -0.219 0.000 1.303 96 M CA 0.231 55.418 55.300 -0.189 0.000 1.116 96 M CB 0.284 32.824 32.600 -0.100 0.000 1.632 96 M HN 0.052 nan 8.290 nan 0.000 0.469 97 K N 6.034 126.212 120.400 -0.370 0.000 2.482 97 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 97 K C -2.853 173.645 176.600 -0.170 0.000 0.969 97 K CA -1.720 54.365 56.287 -0.337 0.000 0.842 97 K CB 1.741 33.838 32.500 -0.671 0.000 1.359 97 K HN 0.412 nan 8.250 nan 0.000 0.441 98 P HA 0.092 nan 4.420 nan 0.000 0.275 98 P C -0.078 177.239 177.300 0.028 0.000 1.227 98 P CA -0.030 62.761 63.100 -0.515 0.000 0.781 98 P CB 0.839 32.300 31.700 -0.399 0.000 0.906 99 G N 2.478 111.273 108.800 -0.009 0.000 2.557 99 G HA2 0.296 4.256 3.960 -0.000 0.000 0.302 99 G HA3 0.296 4.256 3.960 -0.000 0.000 0.302 99 G C 1.018 175.873 174.900 -0.076 0.000 1.311 99 G CA -0.745 44.394 45.100 0.065 0.000 1.030 99 G HN 0.531 nan 8.290 nan 0.000 0.509 100 R N -0.761 119.654 120.500 -0.141 0.000 2.153 100 R HA 0.107 4.447 4.340 -0.000 0.000 0.218 100 R C 0.339 176.591 176.300 -0.081 0.000 1.072 100 R CA 0.589 56.621 56.100 -0.113 0.000 0.990 100 R CB -0.100 30.115 30.300 -0.142 0.000 0.889 100 R HN 0.188 nan 8.270 nan 0.000 0.452 101 K N 1.708 122.065 120.400 -0.071 0.000 2.292 101 K HA 0.354 4.673 4.320 -0.000 0.000 0.290 101 K C -0.433 176.152 176.600 -0.024 0.000 1.083 101 K CA 0.193 56.457 56.287 -0.038 0.000 0.918 101 K CB 1.457 33.944 32.500 -0.022 0.000 1.089 101 K HN 0.460 nan 8.250 nan 0.000 0.473 102 G N 2.241 111.029 108.800 -0.020 0.000 2.325 102 G HA2 0.369 4.329 3.960 -0.000 0.000 0.297 102 G HA3 0.369 4.329 3.960 -0.000 0.000 0.297 102 G C -2.044 172.851 174.900 -0.008 0.000 1.448 102 G CA -0.818 44.277 45.100 -0.008 0.000 0.838 102 G HN 0.487 nan 8.290 nan 0.000 0.579 103 I N -0.095 120.478 120.570 0.006 0.000 2.722 103 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 103 I C -0.796 175.326 176.117 0.009 0.000 1.267 103 I CA -0.641 60.664 61.300 0.008 0.000 1.036 103 I CB 2.138 40.154 38.000 0.026 0.000 1.281 103 I HN 0.480 nan 8.210 nan 0.000 0.423 104 S N 7.540 123.238 115.700 -0.004 0.000 2.422 104 S HA 0.590 5.060 4.470 -0.000 0.000 0.308 104 S C -0.437 174.175 174.600 0.020 0.000 1.097 104 S CA -0.557 57.638 58.200 -0.009 0.000 1.099 104 S CB 0.731 63.907 63.200 -0.039 0.000 0.976 104 S HN 0.361 nan 8.310 nan 0.000 0.471 105 L N 3.673 124.915 121.223 0.032 0.000 2.334 105 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 105 L C 0.313 177.224 176.870 0.067 0.000 1.036 105 L CA -1.078 53.806 54.840 0.074 0.000 0.807 105 L CB 0.872 43.017 42.059 0.143 0.000 1.231 105 L HN 0.581 nan 8.230 nan 0.000 0.438 106 N N 1.745 120.497 118.700 0.088 0.000 2.463 106 N HA 0.330 5.070 4.740 -0.000 0.000 0.270 106 N C -2.320 173.265 175.510 0.126 0.000 1.205 106 N CA -1.950 51.151 53.050 0.084 0.000 0.974 106 N CB 0.059 38.591 38.487 0.075 0.000 1.197 106 N HN 0.157 nan 8.380 nan 0.000 0.504 107 P HA -0.192 nan 4.420 nan 0.000 0.216 107 P C 1.081 178.495 177.300 0.189 0.000 1.150 107 P CA 1.260 64.465 63.100 0.174 0.000 0.843 107 P CB 0.222 31.995 31.700 0.121 0.000 0.787 108 E N -0.125 120.150 120.200 0.124 0.000 2.051 108 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 108 E C 2.011 178.670 176.600 0.098 0.000 0.991 108 E CA 1.490 57.945 56.400 0.093 0.000 0.799 108 E CB -0.368 29.370 29.700 0.064 0.000 0.748 108 E HN 0.316 nan 8.360 nan 0.000 0.449 109 Q N -0.509 119.362 119.800 0.120 0.000 2.084 109 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 109 Q C 2.009 178.111 176.000 0.171 0.000 0.978 109 Q CA 1.386 57.260 55.803 0.118 0.000 0.844 109 Q CB -0.381 28.427 28.738 0.118 0.000 0.898 109 Q HN 0.467 nan 8.270 nan 0.000 0.426 110 W N 0.423 121.731 121.300 0.013 0.000 2.338 110 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 110 W C 2.227 178.748 176.519 0.004 0.000 1.212 110 W CA 1.467 58.818 57.345 0.010 0.000 1.264 110 W CB -0.175 29.292 29.460 0.012 0.000 1.142 110 W HN 0.166 nan 8.180 nan 0.000 0.512 111 S N 0.608 116.311 115.700 0.004 0.000 2.368 111 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 111 S C 1.795 176.304 174.600 -0.151 0.000 1.030 111 S CA 1.803 59.924 58.200 -0.132 0.000 0.999 111 S CB -0.466 62.724 63.200 -0.016 0.000 0.844 111 S HN 0.468 nan 8.310 nan 0.000 0.459 112 Q N 0.106 119.863 119.800 -0.072 0.000 2.167 112 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 112 Q C 2.251 178.190 176.000 -0.102 0.000 0.970 112 Q CA 1.191 56.954 55.803 -0.066 0.000 0.855 112 Q CB -0.240 28.486 28.738 -0.020 0.000 0.911 112 Q HN 0.603 nan 8.270 nan 0.000 0.438 113 L N 0.914 122.059 121.223 -0.130 0.000 2.027 113 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 113 L C 2.033 178.747 176.870 -0.259 0.000 1.074 113 L CA 1.507 56.254 54.840 -0.154 0.000 0.745 113 L CB -0.072 41.919 42.059 -0.115 0.000 0.898 113 L HN 0.058 nan 8.230 nan 0.000 0.433 114 K N -0.161 119.975 120.400 -0.440 0.000 2.063 114 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 114 K C 1.891 178.351 176.600 -0.234 0.000 1.048 114 K CA 1.930 57.965 56.287 -0.419 0.000 0.928 114 K CB -0.240 31.925 32.500 -0.558 0.000 0.713 114 K HN 0.480 nan 8.250 nan 0.000 0.442 115 E N 0.821 120.909 120.200 -0.187 0.000 2.209 115 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 115 E C 1.293 177.837 176.600 -0.092 0.000 0.993 115 E CA 0.989 57.318 56.400 -0.118 0.000 0.819 115 E CB 0.072 29.718 29.700 -0.090 0.000 0.745 115 E HN 0.377 nan 8.360 nan 0.000 0.477 116 Q N -0.166 119.577 119.800 -0.095 0.000 2.188 116 Q HA 0.180 4.519 4.340 -0.000 0.000 0.212 116 Q C 1.601 177.561 176.000 -0.066 0.000 0.846 116 Q CA -0.240 55.522 55.803 -0.068 0.000 0.989 116 Q CB 0.499 29.206 28.738 -0.052 0.000 1.114 116 Q HN 0.305 nan 8.270 nan 0.000 0.488 117 I N 0.143 120.661 120.570 -0.086 0.000 2.208 117 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 117 I C 2.494 178.582 176.117 -0.050 0.000 1.097 117 I CA 1.223 62.479 61.300 -0.073 0.000 1.363 117 I CB -0.205 37.740 38.000 -0.092 0.000 1.051 117 I HN 0.224 nan 8.210 nan 0.000 0.413 118 S N 0.614 116.285 115.700 -0.049 0.000 2.370 118 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 118 S C 1.672 176.255 174.600 -0.029 0.000 1.033 118 S CA 2.016 60.195 58.200 -0.036 0.000 1.011 118 S CB -0.279 62.900 63.200 -0.035 0.000 0.852 118 S HN 0.380 nan 8.310 nan 0.000 0.457 119 D N 0.873 121.255 120.400 -0.030 0.000 2.183 119 D HA 0.051 4.691 4.640 -0.000 0.000 0.203 119 D C 1.867 178.155 176.300 -0.020 0.000 0.969 119 D CA 0.821 54.807 54.000 -0.023 0.000 0.842 119 D CB -0.322 40.464 40.800 -0.024 0.000 0.957 119 D HN 0.465 nan 8.370 nan 0.000 0.484 120 I N 1.111 121.667 120.570 -0.023 0.000 2.202 120 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 120 I C 1.750 177.859 176.117 -0.014 0.000 1.091 120 I CA 1.061 62.351 61.300 -0.018 0.000 1.368 120 I CB -0.081 37.907 38.000 -0.020 0.000 1.058 120 I HN -0.129 nan 8.210 nan 0.000 0.410 121 D N 0.720 121.110 120.400 -0.016 0.000 2.178 121 D HA -0.171 4.468 4.640 -0.000 0.000 0.201 121 D C 1.686 177.979 176.300 -0.011 0.000 0.980 121 D CA 1.157 55.149 54.000 -0.013 0.000 0.842 121 D CB -0.324 40.467 40.800 -0.015 0.000 0.948 121 D HN 0.312 nan 8.370 nan 0.000 0.472 122 D N 0.404 120.797 120.400 -0.012 0.000 2.144 122 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 122 D C 2.027 178.322 176.300 -0.008 0.000 0.978 122 D CA 1.014 55.007 54.000 -0.010 0.000 0.833 122 D CB -0.207 40.586 40.800 -0.012 0.000 0.961 122 D HN 0.120 nan 8.370 nan 0.000 0.470 123 A N 0.362 123.177 122.820 -0.008 0.000 1.969 123 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 123 A C 2.438 180.019 177.584 -0.004 0.000 1.169 123 A CA 0.905 52.938 52.037 -0.006 0.000 0.635 123 A CB -0.558 18.439 19.000 -0.006 0.000 0.810 123 A HN 0.139 nan 8.150 nan 0.000 0.445 124 V N -0.067 119.844 119.914 -0.004 0.000 2.343 124 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 124 V C 2.623 178.716 176.094 -0.003 0.000 1.051 124 V CA 2.293 64.592 62.300 -0.003 0.000 1.036 124 V CB -0.782 31.040 31.823 -0.002 0.000 0.654 124 V HN 0.541 nan 8.190 nan 0.000 0.451 125 R N 0.221 120.719 120.500 -0.004 0.000 2.092 125 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 125 R C 2.035 178.333 176.300 -0.003 0.000 1.119 125 R CA 0.985 57.083 56.100 -0.004 0.000 0.970 125 R CB -0.228 30.069 30.300 -0.005 0.000 0.864 125 R HN 0.453 nan 8.270 nan 0.000 0.440 126 K N 0.537 120.935 120.400 -0.004 0.000 2.505 126 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 126 K C 0.337 176.935 176.600 -0.003 0.000 1.025 126 K CA -0.003 56.282 56.287 -0.003 0.000 1.086 126 K CB 0.075 32.573 32.500 -0.004 0.000 0.840 126 K HN 0.101 nan 8.250 nan 0.000 0.514 127 L N 0.000 121.222 121.223 -0.002 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 127 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502