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 3duk_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXSVKVSVDD IDGITEVLNV YXNAAESGTG EEXSAAFHKD ATIFGYVGDK DATA SEQUENCE LAFNGPIKDL YDWHNSNGPA KNVQSRITNI DIVGTVAHAR VEAENWTNFK DATA SEQUENCE FSDLFLLLKL DGKWTIVNKV FHLHA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 V N 1.551 121.491 119.914 0.044 0.000 3.649 3 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 3 V C 0.816 176.942 176.094 0.054 0.000 1.281 3 V CA 0.574 62.907 62.300 0.056 0.000 1.143 3 V CB -0.932 30.919 31.823 0.047 0.000 0.892 3 V HN 0.759 nan 8.190 nan 0.000 0.441 4 K N 1.831 122.258 120.400 0.044 0.000 2.453 4 K HA 0.182 4.502 4.320 -0.000 0.000 0.280 4 K C -0.270 176.358 176.600 0.046 0.000 1.045 4 K CA -0.066 56.244 56.287 0.039 0.000 1.059 4 K CB 0.676 33.195 32.500 0.031 0.000 0.901 4 K HN 0.322 nan 8.250 nan 0.000 0.475 5 V N 4.952 124.889 119.914 0.038 0.000 2.529 5 V HA 0.028 4.148 4.120 -0.000 0.000 0.292 5 V C 0.236 176.347 176.094 0.029 0.000 1.028 5 V CA 0.066 62.386 62.300 0.033 0.000 1.074 5 V CB 0.633 32.466 31.823 0.016 0.000 0.958 5 V HN 0.942 nan 8.190 nan 0.000 0.481 6 S N 3.477 119.198 115.700 0.035 0.000 2.566 6 S HA 0.483 4.953 4.470 -0.000 0.000 0.298 6 S C 0.545 175.156 174.600 0.018 0.000 1.083 6 S CA -0.778 57.441 58.200 0.032 0.000 0.978 6 S CB 1.796 65.026 63.200 0.050 0.000 1.073 6 S HN 0.241 nan 8.310 nan 0.000 0.491 7 V N 1.377 121.299 119.914 0.013 0.000 2.688 7 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 7 V C 2.310 178.410 176.094 0.010 0.000 1.084 7 V CA 2.446 64.748 62.300 0.003 0.000 1.103 7 V CB -1.092 30.734 31.823 0.004 0.000 0.688 7 V HN 1.040 nan 8.190 nan 0.000 0.480 8 D N 0.299 120.718 120.400 0.031 0.000 2.084 8 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 8 D C 1.802 178.147 176.300 0.076 0.000 0.985 8 D CA 1.444 55.476 54.000 0.053 0.000 0.826 8 D CB -0.115 40.726 40.800 0.068 0.000 0.978 8 D HN 0.369 nan 8.370 nan 0.000 0.456 9 D N -0.403 120.056 120.400 0.097 0.000 2.224 9 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 9 D C 2.217 178.427 176.300 -0.151 0.000 0.965 9 D CA 0.257 54.329 54.000 0.120 0.000 0.852 9 D CB -0.069 40.868 40.800 0.228 0.000 0.947 9 D HN 0.367 nan 8.370 nan 0.000 0.494 10 I N 1.045 121.550 120.570 -0.108 0.000 2.286 10 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 10 I C 1.625 177.661 176.117 -0.135 0.000 1.115 10 I CA 1.085 62.297 61.300 -0.146 0.000 1.392 10 I CB 0.030 37.980 38.000 -0.083 0.000 1.065 10 I HN -0.151 nan 8.210 nan 0.000 0.418 11 D N 0.501 120.856 120.400 -0.074 0.000 2.213 11 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 11 D C 2.199 178.472 176.300 -0.046 0.000 0.961 11 D CA 1.185 55.155 54.000 -0.051 0.000 0.853 11 D CB -0.358 40.433 40.800 -0.015 0.000 0.967 11 D HN 0.323 nan 8.370 nan 0.000 0.496 12 G N 0.505 109.294 108.800 -0.018 0.000 2.422 12 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 12 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 12 G C 1.691 176.553 174.900 -0.064 0.000 1.140 12 G CA 0.199 45.340 45.100 0.069 0.000 0.775 12 G HN 0.254 nan 8.290 nan 0.000 0.545 13 I N 0.418 120.791 120.570 -0.329 0.000 2.584 13 I HA -0.050 4.120 4.170 -0.000 0.000 0.255 13 I C 2.815 178.786 176.117 -0.242 0.000 1.145 13 I CA 0.904 61.955 61.300 -0.415 0.000 1.462 13 I CB -0.066 37.542 38.000 -0.653 0.000 1.102 13 I HN 0.023 nan 8.210 nan 0.000 0.433 14 T N -0.019 114.426 114.554 -0.181 0.000 2.821 14 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 14 T C 1.790 176.437 174.700 -0.089 0.000 1.046 14 T CA 1.374 63.401 62.100 -0.121 0.000 1.139 14 T CB -0.139 68.676 68.868 -0.088 0.000 0.871 14 T HN 0.414 nan 8.240 nan 0.000 0.454 15 E N 0.361 120.520 120.200 -0.069 0.000 2.047 15 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 15 E C 2.263 178.833 176.600 -0.050 0.000 0.987 15 E CA 0.917 57.292 56.400 -0.041 0.000 0.799 15 E CB -0.169 29.522 29.700 -0.014 0.000 0.752 15 E HN 0.265 nan 8.360 nan 0.000 0.449 16 V N 0.886 120.761 119.914 -0.065 0.000 2.548 16 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 16 V C 2.124 178.127 176.094 -0.152 0.000 1.055 16 V CA 1.188 63.433 62.300 -0.091 0.000 1.065 16 V CB -0.189 31.588 31.823 -0.076 0.000 0.681 16 V HN 0.332 nan 8.190 nan 0.000 0.462 17 L N 0.200 121.319 121.223 -0.174 0.000 2.217 17 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 17 L C 2.269 179.114 176.870 -0.042 0.000 1.107 17 L CA 1.220 55.949 54.840 -0.186 0.000 0.783 17 L CB -0.652 41.282 42.059 -0.208 0.000 0.919 17 L HN 0.373 nan 8.230 nan 0.000 0.442 18 N N -0.418 118.255 118.700 -0.045 0.000 2.331 18 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 18 N C 1.840 177.337 175.510 -0.022 0.000 1.019 18 N CA 0.824 53.859 53.050 -0.024 0.000 0.881 18 N CB -0.126 38.343 38.487 -0.030 0.000 0.972 18 N HN 0.104 nan 8.380 nan 0.000 0.435 19 V N 0.554 120.454 119.914 -0.023 0.000 2.307 19 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 19 V C 1.363 177.466 176.094 0.016 0.000 1.045 19 V CA 1.006 63.298 62.300 -0.012 0.000 1.024 19 V CB -0.625 31.186 31.823 -0.019 0.000 0.651 19 V HN 0.293 nan 8.190 nan 0.000 0.449 23 A N 1.327 124.069 122.820 -0.130 0.000 1.972 23 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 23 A C 2.225 179.731 177.584 -0.130 0.000 1.169 23 A CA 2.236 54.222 52.037 -0.085 0.000 0.635 23 A CB -0.581 18.382 19.000 -0.062 0.000 0.810 23 A HN 0.347 nan 8.150 nan 0.000 0.446 24 A N -0.190 122.398 122.820 -0.388 0.000 1.883 24 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 24 A C 2.082 179.426 177.584 -0.399 0.000 1.186 24 A CA 1.891 53.569 52.037 -0.597 0.000 0.624 24 A CB -0.490 17.782 19.000 -1.214 0.000 0.822 24 A HN 0.679 nan 8.150 nan 0.000 0.444 25 E N -0.463 119.536 120.200 -0.335 0.000 2.112 25 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 25 E C 0.935 177.450 176.600 -0.142 0.000 0.979 25 E CA 1.316 57.566 56.400 -0.251 0.000 0.814 25 E CB 0.096 29.680 29.700 -0.195 0.000 0.762 25 E HN 0.633 nan 8.360 nan 0.000 0.460 26 S N -1.049 114.598 115.700 -0.087 0.000 3.101 26 S HA 0.408 4.878 4.470 -0.000 0.000 0.252 26 S C 0.063 174.654 174.600 -0.015 0.000 0.920 26 S CA -0.388 57.779 58.200 -0.055 0.000 1.158 26 S CB 1.047 64.213 63.200 -0.056 0.000 1.125 26 S HN 0.251 nan 8.310 nan 0.000 0.608 27 G N 1.291 110.119 108.800 0.046 0.000 2.788 27 G HA2 0.705 4.665 3.960 -0.000 0.000 0.293 27 G HA3 0.705 4.665 3.960 -0.000 0.000 0.293 27 G C -0.403 174.606 174.900 0.181 0.000 1.305 27 G CA -0.267 44.884 45.100 0.085 0.000 1.005 27 G HN 0.399 nan 8.290 nan 0.000 0.496 28 T N -2.977 111.664 114.554 0.145 0.000 2.897 28 T HA 0.527 4.877 4.350 -0.000 0.000 0.278 28 T C 1.662 176.538 174.700 0.293 0.000 0.981 28 T CA 0.464 62.670 62.100 0.176 0.000 0.973 28 T CB 1.366 70.279 68.868 0.074 0.000 1.092 28 T HN 0.851 nan 8.240 nan 0.000 0.543 29 G N 0.041 109.029 108.800 0.313 0.000 2.418 29 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 29 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 29 G C 1.224 176.130 174.900 0.010 0.000 1.158 29 G CA 0.651 45.932 45.100 0.302 0.000 0.771 29 G HN 0.779 nan 8.290 nan 0.000 0.545 30 E N 0.607 120.793 120.200 -0.023 0.000 2.110 30 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 30 E C 1.536 178.076 176.600 -0.099 0.000 0.988 30 E CA 0.456 56.783 56.400 -0.122 0.000 0.804 30 E CB 0.033 29.703 29.700 -0.050 0.000 0.745 30 E HN 0.593 nan 8.360 nan 0.000 0.458 34 A N 1.416 124.277 122.820 0.068 0.000 2.172 34 A HA 0.674 4.994 4.320 -0.000 0.000 0.216 34 A C 1.944 179.553 177.584 0.042 0.000 1.154 34 A CA 1.273 53.335 52.037 0.042 0.000 0.701 34 A CB -0.737 18.271 19.000 0.013 0.000 0.789 34 A HN 1.377 nan 8.150 nan 0.000 0.465 35 A N -1.747 121.100 122.820 0.045 0.000 2.348 35 A HA 0.586 4.906 4.320 -0.000 0.000 0.224 35 A C -0.046 177.353 177.584 -0.309 0.000 1.227 35 A CA -0.192 51.750 52.037 -0.158 0.000 0.885 35 A CB 0.022 18.860 19.000 -0.271 0.000 0.933 35 A HN 0.275 nan 8.150 nan 0.000 0.506 36 F N -0.257 119.772 119.950 0.130 0.000 2.520 36 F HA 0.357 4.884 4.527 -0.000 0.000 0.322 36 F C 0.690 176.599 175.800 0.181 0.000 1.103 36 F CA -1.021 57.091 58.000 0.186 0.000 0.926 36 F CB 0.895 40.078 39.000 0.304 0.000 1.154 36 F HN 0.198 nan 8.300 nan 0.000 0.453 37 H N 3.599 122.839 119.070 0.284 0.000 2.998 37 H HA -0.014 4.542 4.556 -0.000 0.000 0.353 37 H C 1.020 176.471 175.328 0.205 0.000 1.099 37 H CA 0.809 56.972 56.048 0.192 0.000 1.393 37 H CB 1.177 31.033 29.762 0.156 0.000 1.343 37 H HN 0.827 nan 8.280 nan 0.000 0.609 38 K N 2.046 122.368 120.400 -0.130 0.000 2.283 38 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 38 K C -0.019 176.717 176.600 0.227 0.000 1.048 38 K CA 1.656 57.972 56.287 0.049 0.000 0.948 38 K CB 0.412 32.866 32.500 -0.076 0.000 0.742 38 K HN 0.395 nan 8.250 nan 0.000 0.458 39 D N 0.976 121.681 120.400 0.508 0.000 2.538 39 D HA 0.210 4.850 4.640 -0.000 0.000 0.231 39 D C -0.201 176.238 176.300 0.231 0.000 1.229 39 D CA -0.107 54.086 54.000 0.323 0.000 0.828 39 D CB 0.865 41.833 40.800 0.279 0.000 1.035 39 D HN 0.349 nan 8.370 nan 0.000 0.495 40 A N 0.883 123.871 122.820 0.279 0.000 2.448 40 A HA 0.454 4.773 4.320 -0.000 0.000 0.239 40 A C 0.924 178.557 177.584 0.081 0.000 1.080 40 A CA 0.138 52.303 52.037 0.213 0.000 0.779 40 A CB 0.267 19.479 19.000 0.354 0.000 1.026 40 A HN 0.186 nan 8.150 nan 0.000 0.499 41 T N -1.467 113.126 114.554 0.066 0.000 2.907 41 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 41 T C -0.502 174.156 174.700 -0.070 0.000 1.066 41 T CA -0.551 61.535 62.100 -0.023 0.000 1.012 41 T CB 1.338 70.251 68.868 0.075 0.000 1.184 41 T HN 1.073 nan 8.240 nan 0.000 0.522 42 I N 0.871 121.311 120.570 -0.217 0.000 2.649 42 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 42 I C -2.091 173.818 176.117 -0.347 0.000 1.222 42 I CA -1.129 60.045 61.300 -0.210 0.000 1.046 42 I CB 1.250 39.056 38.000 -0.322 0.000 1.272 42 I HN 0.703 nan 8.210 nan 0.000 0.425 43 F N 5.190 125.073 119.950 -0.112 0.000 2.546 43 F HA 0.924 5.451 4.527 -0.000 0.000 0.320 43 F C 0.507 176.090 175.800 -0.363 0.000 1.076 43 F CA -0.483 57.421 58.000 -0.161 0.000 0.928 43 F CB 2.381 41.278 39.000 -0.171 0.000 1.189 43 F HN 0.501 nan 8.300 nan 0.000 0.465 44 G N 1.262 109.878 108.800 -0.306 0.000 2.404 44 G HA2 0.369 4.329 3.960 -0.000 0.000 0.298 44 G HA3 0.369 4.329 3.960 -0.000 0.000 0.298 44 G C -2.503 172.066 174.900 -0.551 0.000 1.577 44 G CA -0.811 43.723 45.100 -0.943 0.000 0.847 44 G HN 0.348 nan 8.290 nan 0.000 0.598 45 Y N -0.343 119.693 120.300 -0.440 0.000 2.352 45 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 45 Y C 0.489 176.361 175.900 -0.047 0.000 1.166 45 Y CA -0.469 57.537 58.100 -0.158 0.000 1.182 45 Y CB 2.418 40.800 38.460 -0.129 0.000 1.216 45 Y HN 0.317 nan 8.280 nan 0.000 0.474 46 V N 3.610 123.628 119.914 0.174 0.000 2.327 46 V HA 0.570 4.690 4.120 -0.000 0.000 0.272 46 V C 0.439 176.579 176.094 0.077 0.000 1.019 46 V CA 0.007 62.368 62.300 0.100 0.000 0.814 46 V CB 0.259 32.114 31.823 0.052 0.000 1.040 46 V HN 1.133 nan 8.190 nan 0.000 0.440 47 G N 4.080 112.907 108.800 0.045 0.000 2.514 47 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.265 47 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.265 47 G C 0.523 175.434 174.900 0.020 0.000 1.150 47 G CA 0.851 45.963 45.100 0.020 0.000 0.959 47 G HN 0.830 nan 8.290 nan 0.000 0.556 48 D N 0.533 120.948 120.400 0.026 0.000 2.349 48 D HA 0.609 5.249 4.640 -0.000 0.000 0.215 48 D C 1.271 177.676 176.300 0.176 0.000 1.016 48 D CA 2.253 56.264 54.000 0.018 0.000 0.870 48 D CB -0.336 40.462 40.800 -0.003 0.000 0.917 48 D HN 1.334 nan 8.370 nan 0.000 0.524 49 K N 0.148 120.660 120.400 0.186 0.000 2.172 49 K HA 0.695 5.015 4.320 -0.000 0.000 0.276 49 K C -0.106 176.576 176.600 0.137 0.000 1.013 49 K CA -0.652 55.721 56.287 0.145 0.000 0.913 49 K CB 1.107 33.633 32.500 0.043 0.000 1.055 49 K HN 0.382 nan 8.250 nan 0.000 0.461 50 L N 3.376 124.558 121.223 -0.069 0.000 2.395 50 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 50 L C 1.656 178.373 176.870 -0.255 0.000 1.223 50 L CA 0.271 54.870 54.840 -0.402 0.000 1.093 50 L CB -0.132 41.660 42.059 -0.445 0.000 1.349 50 L HN 0.827 nan 8.230 nan 0.000 0.427 51 A N 3.963 126.654 122.820 -0.215 0.000 1.972 51 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 51 A C 0.544 177.735 177.584 -0.656 0.000 1.169 51 A CA 1.106 52.918 52.037 -0.375 0.000 0.635 51 A CB -0.459 18.328 19.000 -0.355 0.000 0.810 51 A HN 0.501 nan 8.150 nan 0.000 0.446 52 F N 0.058 119.874 119.950 -0.223 0.000 2.449 52 F HA 0.390 4.917 4.527 -0.000 0.000 0.342 52 F C 0.285 175.847 175.800 -0.396 0.000 1.127 52 F CA -1.078 56.755 58.000 -0.279 0.000 0.975 52 F CB 1.461 40.333 39.000 -0.213 0.000 1.146 52 F HN 0.251 nan 8.300 nan 0.000 0.444 53 N N 0.945 119.436 118.700 -0.349 0.000 2.433 53 N HA 0.455 5.195 4.740 -0.000 0.000 0.270 53 N C 0.578 175.571 175.510 -0.863 0.000 1.354 53 N CA 0.092 52.864 53.050 -0.464 0.000 0.889 53 N CB 1.052 39.445 38.487 -0.157 0.000 1.285 53 N HN 0.769 nan 8.380 nan 0.000 0.503 54 G N 0.119 108.183 108.800 -1.227 0.000 3.426 54 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.196 54 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.196 54 G C -2.632 172.019 174.900 -0.414 0.000 1.763 54 G CA -0.558 43.990 45.100 -0.920 0.000 1.210 54 G HN 0.347 nan 8.290 nan 0.000 0.472 55 P HA 0.364 nan 4.420 nan 0.000 0.262 55 P C 0.746 177.928 177.300 -0.198 0.000 1.199 55 P CA -0.126 62.875 63.100 -0.165 0.000 0.763 55 P CB 0.916 32.545 31.700 -0.118 0.000 0.790 56 I N 4.424 124.856 120.570 -0.231 0.000 2.614 56 I HA -0.200 3.970 4.170 -0.000 0.000 0.258 56 I C 2.200 177.935 176.117 -0.637 0.000 1.189 56 I CA 1.473 62.501 61.300 -0.452 0.000 1.462 56 I CB -0.311 37.429 38.000 -0.433 0.000 1.092 56 I HN 0.081 nan 8.210 nan 0.000 0.442 57 K N 0.133 120.365 120.400 -0.281 0.000 2.211 57 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 57 K C 1.562 178.119 176.600 -0.071 0.000 1.047 57 K CA 1.900 58.127 56.287 -0.101 0.000 0.935 57 K CB -0.786 31.734 32.500 0.033 0.000 0.728 57 K HN 0.533 nan 8.250 nan 0.000 0.452 58 D N 0.095 120.451 120.400 -0.073 0.000 2.269 58 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 58 D C 1.707 178.151 176.300 0.240 0.000 0.963 58 D CA 0.953 54.981 54.000 0.047 0.000 0.864 58 D CB -0.150 40.638 40.800 -0.019 0.000 0.936 58 D HN 0.340 nan 8.370 nan 0.000 0.505 59 L N -0.254 120.985 121.223 0.027 0.000 2.131 59 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 59 L C 1.665 178.667 176.870 0.221 0.000 1.087 59 L CA 1.482 56.327 54.840 0.010 0.000 0.767 59 L CB -0.495 41.292 42.059 -0.453 0.000 0.917 59 L HN -0.068 nan 8.230 nan 0.000 0.441 60 Y N -0.467 119.942 120.300 0.182 0.000 2.337 60 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 60 Y C 2.361 178.395 175.900 0.224 0.000 1.123 60 Y CA 0.577 58.794 58.100 0.194 0.000 1.201 60 Y CB -0.974 37.552 38.460 0.110 0.000 1.011 60 Y HN 0.244 nan 8.280 nan 0.000 0.545 61 D N -1.171 119.430 120.400 0.335 0.000 2.123 61 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 61 D C 1.941 178.400 176.300 0.266 0.000 0.976 61 D CA 0.973 55.120 54.000 0.244 0.000 0.831 61 D CB -0.721 40.182 40.800 0.173 0.000 0.974 61 D HN 0.476 nan 8.370 nan 0.000 0.469 62 W N 0.915 122.313 121.300 0.164 0.000 2.402 62 W HA -0.174 4.486 4.660 -0.000 0.000 0.286 62 W C 2.224 178.877 176.519 0.222 0.000 1.221 62 W CA 1.387 58.835 57.345 0.172 0.000 1.257 62 W CB -0.353 29.241 29.460 0.223 0.000 1.120 62 W HN 0.086 nan 8.180 nan 0.000 0.551 63 H N 0.013 119.214 119.070 0.219 0.000 2.495 63 H HA -0.028 4.528 4.556 -0.000 0.000 0.287 63 H C 1.845 177.145 175.328 -0.046 0.000 1.033 63 H CA 1.882 57.940 56.048 0.015 0.000 1.307 63 H CB -0.335 29.629 29.762 0.336 0.000 1.401 63 H HN 0.032 nan 8.280 nan 0.000 0.555 64 N N -0.681 118.027 118.700 0.014 0.000 2.250 64 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 64 N C 1.814 177.252 175.510 -0.119 0.000 1.017 64 N CA 1.201 54.224 53.050 -0.044 0.000 0.866 64 N CB 0.001 38.519 38.487 0.052 0.000 0.985 64 N HN 0.260 nan 8.380 nan 0.000 0.429 65 S N 1.055 116.680 115.700 -0.126 0.000 2.335 65 S HA -0.081 4.389 4.470 -0.000 0.000 0.217 65 S C 1.747 176.216 174.600 -0.218 0.000 1.032 65 S CA 0.838 58.959 58.200 -0.131 0.000 0.985 65 S CB -0.497 62.655 63.200 -0.080 0.000 0.896 65 S HN 0.339 nan 8.310 nan 0.000 0.445 66 N N 1.158 119.613 118.700 -0.409 0.000 2.104 66 N HA 0.018 4.758 4.740 -0.000 0.000 0.190 66 N C 0.743 176.064 175.510 -0.314 0.000 1.024 66 N CA 1.368 54.164 53.050 -0.422 0.000 0.853 66 N CB -0.567 37.402 38.487 -0.863 0.000 1.008 66 N HN 0.534 nan 8.380 nan 0.000 0.424 67 G N -1.394 107.166 108.800 -0.400 0.000 2.756 67 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.678 67 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.678 67 G C -2.696 171.959 174.900 -0.408 0.000 1.349 67 G CA -0.521 44.367 45.100 -0.353 0.000 0.847 67 G HN 0.234 nan 8.290 nan 0.000 0.548 68 P HA 0.443 nan 4.420 nan 0.000 0.267 68 P C 0.039 177.241 177.300 -0.163 0.000 1.200 68 P CA 0.764 63.729 63.100 -0.223 0.000 0.772 68 P CB 0.870 32.487 31.700 -0.138 0.000 0.855 69 A N 2.107 124.802 122.820 -0.207 0.000 2.969 69 A HA 0.444 4.764 4.320 -0.000 0.000 0.328 69 A C 1.553 179.033 177.584 -0.174 0.000 1.355 69 A CA -0.291 51.628 52.037 -0.196 0.000 1.018 69 A CB -0.931 17.848 19.000 -0.368 0.000 1.159 69 A HN 0.439 nan 8.150 nan 0.000 0.505 70 K N 0.883 121.214 120.400 -0.116 0.000 2.442 70 K HA -0.172 4.148 4.320 -0.000 0.000 0.200 70 K C 0.744 177.297 176.600 -0.078 0.000 1.045 70 K CA 2.155 58.386 56.287 -0.093 0.000 0.937 70 K CB -0.986 31.472 32.500 -0.070 0.000 0.757 70 K HN 0.845 nan 8.250 nan 0.000 0.474 71 N N -0.746 117.912 118.700 -0.070 0.000 2.204 71 N HA 0.173 4.913 4.740 -0.000 0.000 0.219 71 N C -0.410 175.081 175.510 -0.031 0.000 1.151 71 N CA -0.253 52.771 53.050 -0.043 0.000 0.867 71 N CB 1.332 39.801 38.487 -0.029 0.000 1.043 71 N HN 0.201 nan 8.380 nan 0.000 0.516 72 V N 1.441 121.317 119.914 -0.064 0.000 2.686 72 V HA 0.122 4.242 4.120 -0.000 0.000 0.295 72 V C -0.701 175.384 176.094 -0.016 0.000 1.055 72 V CA 0.076 62.356 62.300 -0.033 0.000 1.050 72 V CB 1.287 33.013 31.823 -0.163 0.000 0.984 72 V HN 0.182 nan 8.190 nan 0.000 0.482 73 Q N 4.664 124.489 119.800 0.042 0.000 2.381 73 Q HA 0.460 4.800 4.340 -0.000 0.000 0.263 73 Q C -0.820 175.232 176.000 0.087 0.000 1.030 73 Q CA -0.106 55.724 55.803 0.044 0.000 0.772 73 Q CB 1.753 30.516 28.738 0.042 0.000 1.232 73 Q HN 0.781 nan 8.270 nan 0.000 0.476 74 S N 2.991 118.735 115.700 0.074 0.000 2.475 74 S HA 0.653 5.123 4.470 -0.000 0.000 0.298 74 S C -0.276 174.386 174.600 0.104 0.000 1.119 74 S CA -0.883 57.393 58.200 0.127 0.000 1.085 74 S CB 1.402 64.674 63.200 0.120 0.000 1.028 74 S HN 0.268 nan 8.310 nan 0.000 0.489 75 R N 1.906 122.482 120.500 0.128 0.000 2.532 75 R HA 0.429 4.768 4.340 -0.000 0.000 0.297 75 R C -0.960 175.404 176.300 0.107 0.000 0.984 75 R CA -0.514 55.643 56.100 0.094 0.000 0.884 75 R CB 1.275 31.621 30.300 0.077 0.000 1.182 75 R HN 0.602 nan 8.270 nan 0.000 0.442 76 I N 2.248 122.862 120.570 0.073 0.000 2.533 76 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 76 I C 1.597 177.740 176.117 0.043 0.000 1.109 76 I CA 0.478 61.812 61.300 0.056 0.000 1.412 76 I CB 1.000 39.005 38.000 0.009 0.000 1.396 76 I HN 0.718 nan 8.210 nan 0.000 0.543 77 T N 0.659 115.242 114.554 0.049 0.000 2.969 77 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 77 T C 0.422 175.136 174.700 0.023 0.000 1.021 77 T CA -0.198 61.927 62.100 0.042 0.000 1.003 77 T CB 0.124 69.030 68.868 0.065 0.000 1.040 77 T HN 0.483 nan 8.240 nan 0.000 0.492 78 N N 0.063 118.761 118.700 -0.002 0.000 2.308 78 N HA 0.565 5.305 4.740 -0.000 0.000 0.283 78 N C -2.110 173.345 175.510 -0.091 0.000 1.105 78 N CA -0.835 52.201 53.050 -0.024 0.000 0.840 78 N CB 1.881 40.378 38.487 0.016 0.000 1.633 78 N HN 0.273 nan 8.380 nan 0.000 0.476 79 I N 1.642 122.167 120.570 -0.076 0.000 2.540 79 I HA 0.198 4.368 4.170 -0.000 0.000 0.280 79 I C -1.208 174.869 176.117 -0.067 0.000 1.083 79 I CA -0.576 60.653 61.300 -0.119 0.000 1.080 79 I CB 1.712 39.625 38.000 -0.146 0.000 1.205 79 I HN 0.398 nan 8.210 nan 0.000 0.459 80 D N 7.575 127.961 120.400 -0.023 0.000 2.473 80 D HA 0.513 5.153 4.640 -0.000 0.000 0.226 80 D C -0.487 175.824 176.300 0.017 0.000 1.089 80 D CA -0.092 53.929 54.000 0.035 0.000 0.883 80 D CB 0.810 41.687 40.800 0.128 0.000 1.029 80 D HN 0.284 nan 8.370 nan 0.000 0.517 81 I N 2.155 122.717 120.570 -0.014 0.000 2.498 81 I HA 0.424 4.594 4.170 -0.000 0.000 0.301 81 I C -0.044 176.120 176.117 0.080 0.000 0.984 81 I CA -1.176 60.128 61.300 0.007 0.000 1.204 81 I CB 2.136 40.104 38.000 -0.053 0.000 1.362 81 I HN 0.081 nan 8.210 nan 0.000 0.471 82 V N 5.381 125.381 119.914 0.144 0.000 2.666 82 V HA 0.531 4.651 4.120 -0.000 0.000 0.261 82 V C 0.360 176.542 176.094 0.148 0.000 0.892 82 V CA 0.799 63.172 62.300 0.122 0.000 0.937 82 V CB -0.091 31.785 31.823 0.089 0.000 1.063 82 V HN 1.159 nan 8.190 nan 0.000 0.494 83 G N 4.526 113.427 108.800 0.168 0.000 5.356 83 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.309 83 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.309 83 G C 1.037 176.017 174.900 0.134 0.000 1.451 83 G CA 1.033 46.212 45.100 0.131 0.000 0.978 83 G HN 1.799 nan 8.290 nan 0.000 0.771 84 T N -1.202 113.401 114.554 0.082 0.000 3.003 84 T HA 0.588 4.938 4.350 -0.000 0.000 0.261 84 T C 0.697 175.398 174.700 0.002 0.000 1.003 84 T CA 1.269 63.324 62.100 -0.074 0.000 0.917 84 T CB 0.359 69.176 68.868 -0.086 0.000 1.084 84 T HN 1.998 nan 8.240 nan 0.000 0.522 85 V N -1.585 118.475 119.914 0.242 0.000 3.102 85 V HA 1.041 5.161 4.120 -0.000 0.000 0.312 85 V C -0.685 175.658 176.094 0.416 0.000 1.135 85 V CA -1.173 61.327 62.300 0.333 0.000 1.022 85 V CB 1.297 33.223 31.823 0.172 0.000 1.056 85 V HN 0.573 nan 8.190 nan 0.000 0.436 86 A N 0.913 123.930 122.820 0.328 0.000 2.602 86 A HA 0.878 5.197 4.320 -0.000 0.000 0.290 86 A C -1.496 176.180 177.584 0.153 0.000 1.114 86 A CA -0.445 51.671 52.037 0.132 0.000 0.683 86 A CB 1.723 20.608 19.000 -0.192 0.000 1.281 86 A HN 1.884 nan 8.150 nan 0.000 0.416 87 H N -0.164 118.912 119.070 0.011 0.000 2.637 87 H HA 0.845 5.401 4.556 -0.000 0.000 0.363 87 H C -0.657 174.685 175.328 0.023 0.000 1.131 87 H CA 0.134 56.205 56.048 0.038 0.000 1.183 87 H CB 1.779 31.562 29.762 0.035 0.000 1.637 87 H HN 1.255 nan 8.280 nan 0.000 0.531 88 A N 4.533 126.982 122.820 -0.619 0.000 2.539 88 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 88 A C -1.204 176.155 177.584 -0.376 0.000 1.073 88 A CA -0.908 50.858 52.037 -0.453 0.000 0.700 88 A CB 1.643 20.541 19.000 -0.169 0.000 1.296 88 A HN 0.804 nan 8.150 nan 0.000 0.405 89 R N 0.891 121.286 120.500 -0.175 0.000 2.670 89 R HA 0.768 5.108 4.340 -0.000 0.000 0.289 89 R C -1.939 174.446 176.300 0.143 0.000 0.965 89 R CA -0.363 55.751 56.100 0.023 0.000 0.899 89 R CB 1.983 32.311 30.300 0.047 0.000 1.173 89 R HN 0.558 nan 8.270 nan 0.000 0.456 90 V N 3.071 123.126 119.914 0.235 0.000 2.789 90 V HA 0.389 4.509 4.120 -0.000 0.000 0.311 90 V C -0.962 175.300 176.094 0.281 0.000 1.073 90 V CA -0.897 61.576 62.300 0.288 0.000 0.921 90 V CB 2.150 34.252 31.823 0.464 0.000 1.009 90 V HN 0.759 nan 8.190 nan 0.000 0.426 91 E N 2.859 123.209 120.200 0.250 0.000 2.145 91 E HA 0.705 5.055 4.350 -0.000 0.000 0.270 91 E C -0.437 176.334 176.600 0.286 0.000 0.906 91 E CA -0.347 56.205 56.400 0.253 0.000 0.761 91 E CB 2.200 32.002 29.700 0.170 0.000 1.116 91 E HN 0.786 nan 8.360 nan 0.000 0.408 92 A N 3.463 126.512 122.820 0.381 0.000 2.330 92 A HA 0.588 4.908 4.320 -0.000 0.000 0.327 92 A C -0.272 177.515 177.584 0.339 0.000 1.155 92 A CA -0.582 51.716 52.037 0.434 0.000 0.803 92 A CB 1.050 20.506 19.000 0.760 0.000 1.208 92 A HN 0.554 nan 8.150 nan 0.000 0.477 93 E N 1.046 121.394 120.200 0.247 0.000 2.266 93 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 93 E C -0.591 176.109 176.600 0.166 0.000 0.879 93 E CA -0.937 55.560 56.400 0.162 0.000 0.762 93 E CB 1.385 31.136 29.700 0.085 0.000 1.199 93 E HN 0.715 nan 8.360 nan 0.000 0.422 94 N N 1.829 120.611 118.700 0.136 0.000 2.725 94 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 94 N C -1.217 174.408 175.510 0.191 0.000 1.103 94 N CA 0.291 53.404 53.050 0.106 0.000 0.707 94 N CB -0.575 37.940 38.487 0.048 0.000 1.043 94 N HN 0.574 nan 8.380 nan 0.000 0.553 95 W N 2.259 123.643 121.300 0.140 0.000 2.429 95 W HA 0.245 4.905 4.660 -0.000 0.000 0.431 95 W C 0.448 177.062 176.519 0.157 0.000 1.038 95 W CA 1.430 58.936 57.345 0.269 0.000 1.635 95 W CB -1.473 28.346 29.460 0.597 0.000 1.721 95 W HN 0.469 nan 8.180 nan 0.000 0.366 96 T N 1.800 116.515 114.554 0.268 0.000 3.795 96 T HA -0.362 3.988 4.350 -0.000 0.000 0.370 96 T C 0.467 174.932 174.700 -0.392 0.000 0.761 96 T CA 0.943 63.030 62.100 -0.021 0.000 1.923 96 T CB -2.135 66.763 68.868 0.049 0.000 1.795 96 T HN 0.661 nan 8.240 nan 0.000 0.762 97 N N -1.498 117.075 118.700 -0.212 0.000 2.829 97 N HA -0.128 4.612 4.740 -0.000 0.000 0.250 97 N C -0.500 174.856 175.510 -0.256 0.000 1.090 97 N CA 1.550 54.458 53.050 -0.237 0.000 0.781 97 N CB -1.648 36.683 38.487 -0.261 0.000 1.124 97 N HN 0.690 nan 8.380 nan 0.000 0.559 98 F N 0.777 120.752 119.950 0.042 0.000 2.523 98 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 98 F C 0.822 176.472 175.800 -0.251 0.000 1.061 98 F CA -1.050 56.829 58.000 -0.202 0.000 0.967 98 F CB 1.358 40.075 39.000 -0.472 0.000 1.218 98 F HN -0.243 nan 8.300 nan 0.000 0.480 99 K N 2.011 122.308 120.400 -0.172 0.000 2.463 99 K HA 0.560 4.880 4.320 -0.000 0.000 0.255 99 K C -2.029 174.504 176.600 -0.112 0.000 0.942 99 K CA -0.295 55.937 56.287 -0.092 0.000 0.814 99 K CB 0.873 33.342 32.500 -0.052 0.000 1.122 99 K HN 0.432 nan 8.250 nan 0.000 0.425 100 F N 0.612 120.753 119.950 0.319 0.000 2.538 100 F HA 0.408 4.935 4.527 -0.000 0.000 0.325 100 F C 0.187 176.204 175.800 0.362 0.000 1.066 100 F CA -0.714 57.467 58.000 0.302 0.000 0.946 100 F CB 2.377 41.441 39.000 0.107 0.000 1.199 100 F HN 0.254 nan 8.300 nan 0.000 0.473 101 S N 1.463 117.508 115.700 0.574 0.000 2.530 101 S HA 0.394 4.864 4.470 -0.000 0.000 0.322 101 S C -1.426 173.328 174.600 0.257 0.000 1.085 101 S CA -0.807 57.635 58.200 0.403 0.000 1.096 101 S CB 0.743 64.176 63.200 0.388 0.000 0.988 101 S HN 0.351 nan 8.310 nan 0.000 0.466 102 D N 2.808 123.295 120.400 0.144 0.000 2.256 102 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 102 D C -0.519 175.583 176.300 -0.329 0.000 1.062 102 D CA -0.250 53.647 54.000 -0.171 0.000 0.832 102 D CB 1.347 41.984 40.800 -0.272 0.000 1.135 102 D HN 0.344 nan 8.370 nan 0.000 0.484 103 L N 2.620 123.609 121.223 -0.390 0.000 2.296 103 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 103 L C -0.575 176.057 176.870 -0.396 0.000 1.023 103 L CA -0.770 53.944 54.840 -0.210 0.000 0.812 103 L CB 0.677 42.748 42.059 0.020 0.000 1.223 103 L HN 0.144 nan 8.230 nan 0.000 0.421 104 F N 3.110 123.096 119.950 0.059 0.000 2.522 104 F HA 0.604 5.131 4.527 -0.000 0.000 0.324 104 F C -0.133 175.734 175.800 0.111 0.000 1.077 104 F CA -0.646 57.373 58.000 0.031 0.000 0.944 104 F CB 1.794 40.742 39.000 -0.086 0.000 1.175 104 F HN 0.166 nan 8.300 nan 0.000 0.468 105 L N 4.054 125.458 121.223 0.302 0.000 2.322 105 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 105 L C -1.103 175.892 176.870 0.207 0.000 1.014 105 L CA -0.755 54.224 54.840 0.232 0.000 0.815 105 L CB 1.648 43.810 42.059 0.172 0.000 1.247 105 L HN 0.447 nan 8.230 nan 0.000 0.421 106 L N 3.744 125.089 121.223 0.204 0.000 2.319 106 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 106 L C -0.823 176.263 176.870 0.360 0.000 1.011 106 L CA -0.499 54.493 54.840 0.253 0.000 0.818 106 L CB 2.083 44.271 42.059 0.215 0.000 1.316 106 L HN 0.351 nan 8.230 nan 0.000 0.432 107 L N 1.632 123.045 121.223 0.317 0.000 2.409 107 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 107 L C -0.394 176.419 176.870 -0.095 0.000 0.980 107 L CA -0.430 54.486 54.840 0.126 0.000 0.826 107 L CB 1.465 43.554 42.059 0.049 0.000 1.268 107 L HN 0.477 nan 8.230 nan 0.000 0.407 108 K N 4.759 124.775 120.400 -0.639 0.000 2.166 108 K HA 0.201 4.521 4.320 -0.000 0.000 0.273 108 K C -0.805 175.546 176.600 -0.416 0.000 1.095 108 K CA -0.379 55.318 56.287 -0.983 0.000 0.985 108 K CB 0.042 31.668 32.500 -1.457 0.000 1.172 108 K HN 0.589 nan 8.250 nan 0.000 0.401 109 L N 5.632 126.721 121.223 -0.223 0.000 2.295 109 L HA 0.130 4.470 4.340 -0.000 0.000 0.288 109 L C -0.722 176.086 176.870 -0.103 0.000 1.079 109 L CA 0.525 55.310 54.840 -0.091 0.000 0.830 109 L CB 0.436 42.512 42.059 0.029 0.000 1.200 109 L HN 0.674 nan 8.230 nan 0.000 0.438 110 D N 4.296 124.636 120.400 -0.100 0.000 2.723 110 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 110 D C 1.109 177.346 176.300 -0.105 0.000 1.138 110 D CA 1.341 55.292 54.000 -0.082 0.000 0.676 110 D CB -1.358 39.413 40.800 -0.048 0.000 1.069 110 D HN 1.142 nan 8.370 nan 0.000 0.430 111 G N -1.933 106.766 108.800 -0.169 0.000 2.199 111 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.254 111 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.254 111 G C 0.408 175.190 174.900 -0.197 0.000 0.982 111 G CA 1.163 46.157 45.100 -0.177 0.000 0.632 111 G HN 1.136 nan 8.290 nan 0.000 0.529 112 K N -0.372 119.918 120.400 -0.183 0.000 2.323 112 K HA 0.607 4.927 4.320 -0.000 0.000 0.259 112 K C -0.242 176.288 176.600 -0.116 0.000 0.947 112 K CA -0.587 55.639 56.287 -0.101 0.000 0.819 112 K CB 0.663 33.147 32.500 -0.026 0.000 1.109 112 K HN 0.473 nan 8.250 nan 0.000 0.429 113 W N 1.096 122.388 121.300 -0.013 0.000 2.170 113 W HA 0.497 5.157 4.660 -0.000 0.000 0.336 113 W C 1.031 177.530 176.519 -0.033 0.000 1.283 113 W CA 0.734 58.067 57.345 -0.021 0.000 1.224 113 W CB 1.548 30.985 29.460 -0.039 0.000 1.132 113 W HN 0.646 nan 8.180 nan 0.000 0.571 114 T N 3.419 118.124 114.554 0.251 0.000 2.942 114 T HA 0.438 4.788 4.350 -0.000 0.000 0.327 114 T C -0.964 173.802 174.700 0.109 0.000 1.360 114 T CA -0.823 61.349 62.100 0.120 0.000 1.055 114 T CB 0.482 69.426 68.868 0.128 0.000 1.261 114 T HN 0.235 nan 8.240 nan 0.000 0.485 115 I N 4.741 125.288 120.570 -0.037 0.000 2.452 115 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 115 I C 1.708 177.951 176.117 0.210 0.000 1.079 115 I CA -0.251 61.041 61.300 -0.014 0.000 1.387 115 I CB 1.307 39.092 38.000 -0.359 0.000 1.404 115 I HN 0.566 nan 8.210 nan 0.000 0.522 116 V N 1.741 121.781 119.914 0.211 0.000 3.085 116 V HA 0.260 4.380 4.120 -0.000 0.000 0.245 116 V C 0.549 176.769 176.094 0.210 0.000 1.114 116 V CA 0.316 62.727 62.300 0.186 0.000 1.108 116 V CB -0.684 31.164 31.823 0.042 0.000 0.798 116 V HN 0.789 nan 8.190 nan 0.000 0.471 117 N N 0.434 119.274 118.700 0.234 0.000 2.229 117 N HA 0.628 5.368 4.740 -0.000 0.000 0.298 117 N C -1.222 174.444 175.510 0.260 0.000 1.114 117 N CA -0.675 52.504 53.050 0.214 0.000 0.776 117 N CB 2.470 41.049 38.487 0.153 0.000 1.501 117 N HN 0.260 nan 8.380 nan 0.000 0.474 118 K N 1.510 122.012 120.400 0.170 0.000 2.501 118 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 118 K C -1.651 174.934 176.600 -0.025 0.000 0.934 118 K CA -0.661 55.641 56.287 0.024 0.000 0.797 118 K CB 1.755 34.309 32.500 0.090 0.000 1.270 118 K HN 0.415 nan 8.250 nan 0.000 0.431 119 V N 0.403 120.244 119.914 -0.122 0.000 3.007 119 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 119 V C -1.157 174.882 176.094 -0.092 0.000 1.120 119 V CA -0.892 61.355 62.300 -0.088 0.000 0.980 119 V CB 1.387 33.166 31.823 -0.073 0.000 1.033 119 V HN 0.794 nan 8.190 nan 0.000 0.429 120 F N 0.171 120.016 119.950 -0.174 0.000 2.662 120 F HA 0.896 5.423 4.527 -0.000 0.000 0.312 120 F C -1.025 174.786 175.800 0.019 0.000 1.113 120 F CA -0.972 56.948 58.000 -0.133 0.000 0.951 120 F CB 1.706 40.535 39.000 -0.285 0.000 1.344 120 F HN 0.933 nan 8.300 nan 0.000 0.462 121 H N 1.756 120.916 119.070 0.149 0.000 2.609 121 H HA 0.611 5.167 4.556 -0.000 0.000 0.344 121 H C -1.843 173.635 175.328 0.251 0.000 1.040 121 H CA -0.934 55.135 56.048 0.035 0.000 1.216 121 H CB 1.811 31.497 29.762 -0.127 0.000 1.529 121 H HN 0.921 nan 8.280 nan 0.000 0.519 122 L N 6.442 127.514 121.223 -0.251 0.000 2.261 122 L HA 0.241 4.581 4.340 -0.000 0.000 0.289 122 L C -0.590 175.984 176.870 -0.494 0.000 1.059 122 L CA -0.119 54.616 54.840 -0.175 0.000 0.816 122 L CB -0.083 41.963 42.059 -0.022 0.000 1.191 122 L HN 0.735 nan 8.230 nan 0.000 0.431 123 H N 4.423 123.367 119.070 -0.211 0.000 2.886 123 H HA 0.233 4.789 4.556 -0.000 0.000 0.329 123 H C 0.506 175.805 175.328 -0.048 0.000 1.044 123 H CA 0.224 56.244 56.048 -0.048 0.000 1.456 123 H CB 0.912 30.711 29.762 0.062 0.000 1.464 123 H HN 0.893 nan 8.280 nan 0.000 0.573 124 A N 0.000 122.874 122.820 0.090 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.074 52.037 0.061 0.000 0.836 124 A CB 0.000 19.034 19.000 0.056 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486