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 2w07_1_B DATA FIRST_RESID 9 DATA SEQUENCE NVYIPPcTIN NGQNIVVDFG NINPEHVDNS RGEVTKTISI ScPYXXGSLW DATA SEQUENCE IKVTGNTMGG GQNNVLATNI THFGIALYQG KGMSTPLTLX XXXXXXXXXX DATA SEQUENCE XXXXXXRSTF TFTSVPFRNG SGILNGGDFR TTASMSMIYN 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.492 175.510 -0.029 0.000 1.280 9 N CA 0.000 53.055 53.050 0.009 0.000 0.885 9 N CB 0.000 38.521 38.487 0.057 0.000 1.341 10 V N -0.365 119.488 119.914 -0.101 0.000 2.407 10 V HA -0.005 4.114 4.120 -0.001 0.000 0.248 10 V C 0.368 176.296 176.094 -0.276 0.000 1.055 10 V CA 1.521 63.678 62.300 -0.238 0.000 1.049 10 V CB -0.834 30.746 31.823 -0.405 0.000 0.662 10 V HN 0.703 nan 8.190 nan 0.000 0.455 11 Y N -0.828 119.462 120.300 -0.018 0.000 2.336 11 Y HA 0.419 4.968 4.550 -0.001 0.000 0.335 11 Y C 0.197 176.080 175.900 -0.028 0.000 1.046 11 Y CA -0.968 57.118 58.100 -0.024 0.000 1.198 11 Y CB 0.386 38.827 38.460 -0.032 0.000 1.182 11 Y HN -0.014 nan 8.280 nan 0.000 0.502 12 I N 6.986 127.624 120.570 0.114 0.000 2.517 12 I HA 0.054 4.224 4.170 -0.001 0.000 0.285 12 I C -1.627 174.511 176.117 0.035 0.000 1.106 12 I CA -1.892 59.441 61.300 0.057 0.000 1.402 12 I CB -0.142 37.882 38.000 0.041 0.000 1.399 12 I HN 0.462 nan 8.210 nan 0.000 0.535 13 P HA 0.384 nan 4.420 nan 0.000 0.276 13 P C -2.739 174.504 177.300 -0.095 0.000 1.261 13 P CA -1.341 61.734 63.100 -0.043 0.000 0.800 13 P CB 0.104 31.793 31.700 -0.017 0.000 1.066 14 P HA 0.135 nan 4.420 nan 0.000 0.276 14 P C -0.300 177.000 177.300 -0.000 0.000 1.261 14 P CA -0.328 62.586 63.100 -0.310 0.000 0.800 14 P CB 0.463 31.777 31.700 -0.643 0.000 1.066 15 c N -0.268 118.457 118.600 0.209 0.000 2.689 15 c HA 0.293 4.863 4.570 -0.001 0.000 0.409 15 c C 1.392 175.551 174.090 0.116 0.000 1.293 15 c CA 0.013 56.441 56.329 0.165 0.000 2.136 15 c CB -0.470 42.152 42.510 0.187 0.000 2.719 15 c HN 0.609 nan 8.230 nan 0.000 0.644 16 T N 3.020 117.619 114.554 0.076 0.000 2.845 16 T HA 0.484 4.834 4.350 -0.001 0.000 0.288 16 T C -0.380 174.357 174.700 0.062 0.000 0.980 16 T CA -0.495 61.640 62.100 0.058 0.000 1.071 16 T CB -0.157 68.736 68.868 0.042 0.000 0.941 16 T HN 0.435 nan 8.240 nan 0.000 0.487 17 I N 7.055 127.661 120.570 0.061 0.000 2.312 17 I HA 0.253 4.423 4.170 -0.001 0.000 0.290 17 I C 0.838 176.992 176.117 0.061 0.000 1.008 17 I CA -0.491 60.847 61.300 0.063 0.000 1.226 17 I CB 0.456 38.495 38.000 0.064 0.000 1.371 17 I HN 1.004 nan 8.210 nan 0.000 0.468 18 N N 6.875 125.613 118.700 0.064 0.000 2.689 18 N HA -0.320 4.419 4.740 -0.001 0.000 0.263 18 N C -0.151 175.387 175.510 0.046 0.000 0.987 18 N CA 0.848 53.933 53.050 0.059 0.000 0.782 18 N CB -1.443 37.087 38.487 0.072 0.000 0.903 18 N HN 0.799 nan 8.380 nan 0.000 0.547 19 N N -0.949 117.775 118.700 0.040 0.000 2.714 19 N HA -0.171 4.568 4.740 -0.001 0.000 0.252 19 N C 1.249 176.778 175.510 0.031 0.000 1.014 19 N CA 1.731 54.800 53.050 0.033 0.000 0.735 19 N CB -1.624 36.879 38.487 0.027 0.000 0.924 19 N HN 1.303 nan 8.380 nan 0.000 0.540 20 G N -2.233 106.588 108.800 0.035 0.000 2.244 20 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.274 20 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.274 20 G C 0.321 175.240 174.900 0.032 0.000 1.002 20 G CA 1.846 46.965 45.100 0.032 0.000 0.740 20 G HN 1.094 nan 8.290 nan 0.000 0.516 21 Q N -0.769 119.052 119.800 0.035 0.000 2.256 21 Q HA 0.703 5.043 4.340 -0.001 0.000 0.232 21 Q C 0.298 176.323 176.000 0.042 0.000 0.965 21 Q CA -0.075 55.749 55.803 0.034 0.000 0.908 21 Q CB 0.429 29.186 28.738 0.032 0.000 1.209 21 Q HN 0.660 nan 8.270 nan 0.000 0.489 22 N N -0.185 118.539 118.700 0.040 0.000 2.530 22 N HA 0.350 5.089 4.740 -0.001 0.000 0.273 22 N C -1.014 174.532 175.510 0.059 0.000 1.173 22 N CA -0.208 52.871 53.050 0.047 0.000 0.967 22 N CB 0.544 39.055 38.487 0.041 0.000 1.109 22 N HN 0.626 nan 8.380 nan 0.000 0.453 23 I N 3.036 123.653 120.570 0.077 0.000 2.330 23 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 23 I C -0.599 175.585 176.117 0.112 0.000 1.001 23 I CA -0.979 60.384 61.300 0.105 0.000 1.193 23 I CB 0.990 39.077 38.000 0.146 0.000 1.345 23 I HN 0.257 nan 8.210 nan 0.000 0.461 24 V N 4.460 124.429 119.914 0.092 0.000 2.623 24 V HA 0.511 4.631 4.120 -0.001 0.000 0.304 24 V C -0.571 175.552 176.094 0.049 0.000 1.054 24 V CA -0.673 61.681 62.300 0.089 0.000 0.882 24 V CB 1.632 33.493 31.823 0.063 0.000 1.002 24 V HN 0.322 nan 8.190 nan 0.000 0.424 25 V N 3.283 123.237 119.914 0.066 0.000 2.334 25 V HA 0.563 4.683 4.120 -0.001 0.000 0.267 25 V C 0.770 176.759 176.094 -0.175 0.000 1.040 25 V CA 0.685 62.924 62.300 -0.102 0.000 0.866 25 V CB 0.731 32.503 31.823 -0.084 0.000 1.019 25 V HN 1.143 nan 8.190 nan 0.000 0.468 26 D N 3.441 123.711 120.400 -0.218 0.000 2.225 26 D HA 0.588 5.228 4.640 -0.001 0.000 0.248 26 D C -0.012 176.132 176.300 -0.261 0.000 1.096 26 D CA -0.417 53.512 54.000 -0.119 0.000 0.863 26 D CB 1.039 41.808 40.800 -0.051 0.000 1.156 26 D HN 0.485 nan 8.370 nan 0.000 0.450 27 F N 1.288 121.278 119.950 0.066 0.000 2.664 27 F HA 0.474 5.000 4.527 -0.001 0.000 0.303 27 F C 1.972 177.820 175.800 0.079 0.000 1.092 27 F CA 0.330 58.403 58.000 0.121 0.000 1.305 27 F CB 0.177 39.354 39.000 0.294 0.000 1.054 27 F HN 0.933 nan 8.300 nan 0.000 0.565 28 G N 1.032 109.921 108.800 0.148 0.000 2.601 28 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.261 28 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.261 28 G C -0.197 174.763 174.900 0.099 0.000 1.289 28 G CA -0.413 44.742 45.100 0.091 0.000 0.920 28 G HN 0.296 nan 8.290 nan 0.000 0.571 29 N N 1.244 119.989 118.700 0.075 0.000 2.558 29 N HA 0.489 5.229 4.740 -0.001 0.000 0.233 29 N C 0.069 175.634 175.510 0.092 0.000 1.038 29 N CA 0.154 53.242 53.050 0.064 0.000 0.934 29 N CB -0.129 38.379 38.487 0.036 0.000 1.175 29 N HN 0.823 nan 8.380 nan 0.000 0.512 30 I N -0.122 120.527 120.570 0.131 0.000 2.730 30 I HA 0.498 4.668 4.170 -0.001 0.000 0.298 30 I C -0.381 175.812 176.117 0.127 0.000 1.089 30 I CA -1.113 60.279 61.300 0.153 0.000 1.041 30 I CB 2.041 40.184 38.000 0.238 0.000 1.235 30 I HN 0.091 nan 8.210 nan 0.000 0.423 31 N N 5.157 123.911 118.700 0.090 0.000 2.458 31 N HA 0.307 5.046 4.740 -0.001 0.000 0.270 31 N C -1.935 173.575 175.510 -0.001 0.000 1.102 31 N CA -1.717 51.347 53.050 0.025 0.000 0.967 31 N CB 1.471 39.961 38.487 0.006 0.000 1.078 31 N HN 0.461 nan 8.380 nan 0.000 0.471 32 P HA -0.070 nan 4.420 nan 0.000 0.231 32 P C -0.552 176.505 177.300 -0.404 0.000 1.154 32 P CA 1.023 63.884 63.100 -0.397 0.000 0.762 32 P CB 0.127 31.405 31.700 -0.703 0.000 0.790 33 E N 0.806 120.864 120.200 -0.237 0.000 1.986 33 E HA 0.155 4.504 4.350 -0.001 0.000 0.264 33 E C 0.163 176.684 176.600 -0.132 0.000 1.023 33 E CA -0.115 56.148 56.400 -0.228 0.000 0.834 33 E CB 0.041 29.673 29.700 -0.114 0.000 1.111 33 E HN 0.475 nan 8.360 nan 0.000 0.417 34 H N -2.272 116.827 119.070 0.049 0.000 2.960 34 H HA 0.363 4.918 4.556 -0.001 0.000 0.303 34 H C 0.838 176.190 175.328 0.040 0.000 1.412 34 H CA -0.882 55.200 56.048 0.057 0.000 1.227 34 H CB 0.209 30.029 29.762 0.096 0.000 1.912 34 H HN -0.055 nan 8.280 nan 0.000 0.583 35 V N -2.064 118.030 119.914 0.300 0.000 3.541 35 V HA 0.007 4.127 4.120 -0.001 0.000 0.267 35 V C 0.356 176.580 176.094 0.216 0.000 1.213 35 V CA 0.654 63.067 62.300 0.189 0.000 1.149 35 V CB -1.186 30.703 31.823 0.111 0.000 0.822 35 V HN 1.025 nan 8.190 nan 0.000 0.462 36 D N 0.696 121.272 120.400 0.293 0.000 2.764 36 D HA -0.308 4.332 4.640 -0.001 0.000 0.225 36 D C 0.431 176.868 176.300 0.229 0.000 1.190 36 D CA 1.418 55.543 54.000 0.208 0.000 0.612 36 D CB -2.012 38.996 40.800 0.346 0.000 1.024 36 D HN 0.909 nan 8.370 nan 0.000 0.411 37 N N -1.259 117.515 118.700 0.123 0.000 1.938 37 N HA 0.477 5.216 4.740 -0.001 0.000 0.225 37 N C 0.714 176.238 175.510 0.023 0.000 1.400 37 N CA 0.542 53.645 53.050 0.089 0.000 0.772 37 N CB 0.601 39.145 38.487 0.095 0.000 1.124 37 N HN 1.177 nan 8.380 nan 0.000 0.513 38 S N -1.207 114.501 115.700 0.012 0.000 2.944 38 S HA 0.648 5.118 4.470 -0.001 0.000 0.151 38 S C 0.078 174.680 174.600 0.002 0.000 0.679 38 S CA 0.891 59.083 58.200 -0.013 0.000 0.788 38 S CB -0.884 62.310 63.200 -0.009 0.000 1.439 38 S HN 1.405 nan 8.310 nan 0.000 0.533 39 R N 0.264 120.757 120.500 -0.011 0.000 2.876 39 R HA 0.939 5.278 4.340 -0.001 0.000 0.096 39 R C 1.144 177.460 176.300 0.027 0.000 0.685 39 R CA 0.294 56.398 56.100 0.006 0.000 0.490 39 R CB -0.992 29.278 30.300 -0.050 0.000 0.464 39 R HN 1.750 nan 8.270 nan 0.000 0.332 40 G N 1.095 109.935 108.800 0.067 0.000 3.263 40 G HA2 0.383 4.342 3.960 -0.001 0.000 0.246 40 G HA3 0.383 4.342 3.960 -0.001 0.000 0.246 40 G C 0.468 175.450 174.900 0.137 0.000 0.982 40 G CA 0.749 45.933 45.100 0.140 0.000 1.897 40 G HN 1.165 nan 8.290 nan 0.000 0.624 41 E N 0.678 120.905 120.200 0.046 0.000 1.909 41 E HA 0.338 4.688 4.350 -0.001 0.000 0.253 41 E C 0.236 176.813 176.600 -0.037 0.000 1.268 41 E CA -0.318 56.089 56.400 0.011 0.000 0.999 41 E CB -0.069 29.598 29.700 -0.056 0.000 1.072 41 E HN 0.309 nan 8.360 nan 0.000 0.428 42 V N 3.679 123.557 119.914 -0.061 0.000 2.427 42 V HA 0.250 4.370 4.120 -0.001 0.000 0.268 42 V C 0.732 176.678 176.094 -0.246 0.000 1.046 42 V CA -0.472 61.704 62.300 -0.207 0.000 0.970 42 V CB 1.158 32.714 31.823 -0.445 0.000 1.001 42 V HN 0.711 nan 8.190 nan 0.000 0.476 43 T N 4.859 119.269 114.554 -0.241 0.000 2.882 43 T HA 0.688 5.038 4.350 -0.001 0.000 0.287 43 T C 0.229 174.699 174.700 -0.383 0.000 0.992 43 T CA -0.495 61.426 62.100 -0.299 0.000 1.076 43 T CB 1.293 70.037 68.868 -0.207 0.000 0.961 43 T HN 0.886 nan 8.240 nan 0.000 0.490 44 K N 1.268 121.316 120.400 -0.586 0.000 2.427 44 K HA 0.734 5.054 4.320 -0.001 0.000 0.252 44 K C -0.457 175.936 176.600 -0.345 0.000 0.931 44 K CA -0.910 55.059 56.287 -0.530 0.000 0.793 44 K CB 1.567 33.583 32.500 -0.807 0.000 1.211 44 K HN 0.630 nan 8.250 nan 0.000 0.426 45 T N 2.353 116.821 114.554 -0.144 0.000 2.815 45 T HA 0.565 4.914 4.350 -0.001 0.000 0.289 45 T C -0.404 174.326 174.700 0.050 0.000 1.000 45 T CA -0.376 61.701 62.100 -0.039 0.000 0.958 45 T CB -0.270 68.568 68.868 -0.049 0.000 0.944 45 T HN 0.735 nan 8.240 nan 0.000 0.442 46 I N 1.084 121.743 120.570 0.148 0.000 2.404 46 I HA 0.730 4.899 4.170 -0.001 0.000 0.293 46 I C 0.328 176.531 176.117 0.144 0.000 0.992 46 I CA -0.851 60.547 61.300 0.163 0.000 1.149 46 I CB 1.723 39.868 38.000 0.242 0.000 1.315 46 I HN 0.482 nan 8.210 nan 0.000 0.446 47 S N 6.621 122.378 115.700 0.096 0.000 2.584 47 S HA 0.683 5.152 4.470 -0.001 0.000 0.273 47 S C -0.129 174.516 174.600 0.074 0.000 1.311 47 S CA -0.648 57.598 58.200 0.076 0.000 1.034 47 S CB 0.925 64.156 63.200 0.052 0.000 0.939 47 S HN 0.555 nan 8.310 nan 0.000 0.513 48 I N 2.464 123.071 120.570 0.063 0.000 2.420 48 I HA 0.318 4.488 4.170 -0.001 0.000 0.282 48 I C 0.043 176.186 176.117 0.043 0.000 1.019 48 I CA -0.299 61.031 61.300 0.050 0.000 1.130 48 I CB 0.774 38.792 38.000 0.031 0.000 1.262 48 I HN 0.784 nan 8.210 nan 0.000 0.454 49 S N 5.958 121.687 115.700 0.048 0.000 2.420 49 S HA 0.508 4.977 4.470 -0.001 0.000 0.313 49 S C -0.263 174.369 174.600 0.053 0.000 1.079 49 S CA -0.206 58.020 58.200 0.043 0.000 1.104 49 S CB 0.247 63.469 63.200 0.038 0.000 0.969 49 S HN 0.661 nan 8.310 nan 0.000 0.471 50 c N 5.779 124.410 118.600 0.052 0.000 2.401 50 c HA 0.556 5.125 4.570 -0.001 0.000 0.356 50 c C -0.791 173.330 174.090 0.050 0.000 1.192 50 c CA -1.038 55.330 56.329 0.066 0.000 2.028 50 c CB 0.889 43.444 42.510 0.075 0.000 2.344 50 c HN 0.736 nan 8.230 nan 0.000 0.525 51 P HA 0.086 nan 4.420 nan 0.000 0.221 51 P C 0.209 177.530 177.300 0.034 0.000 1.155 51 P CA 1.425 64.548 63.100 0.038 0.000 0.812 51 P CB -0.004 31.717 31.700 0.036 0.000 0.801 56 S N -0.176 115.495 115.700 -0.050 0.000 3.436 56 S HA -0.143 4.327 4.470 -0.001 0.000 0.393 56 S C -0.385 174.153 174.600 -0.103 0.000 0.914 56 S CA 1.203 59.383 58.200 -0.034 0.000 1.317 56 S CB -1.177 62.042 63.200 0.031 0.000 0.920 56 S HN 1.272 nan 8.310 nan 0.000 0.564 57 L N 0.721 121.828 121.223 -0.194 0.000 2.545 57 L HA 0.708 5.048 4.340 -0.001 0.000 0.258 57 L C -1.537 175.170 176.870 -0.270 0.000 0.942 57 L CA -0.753 53.892 54.840 -0.326 0.000 0.855 57 L CB 1.291 43.053 42.059 -0.495 0.000 1.374 57 L HN 0.449 nan 8.230 nan 0.000 0.411 58 W N 4.696 125.835 121.300 -0.268 0.000 2.689 58 W HA 0.702 5.362 4.660 -0.000 0.000 0.340 58 W C -0.725 175.643 176.519 -0.251 0.000 1.060 58 W CA -0.317 56.903 57.345 -0.209 0.000 1.218 58 W CB 1.991 31.365 29.460 -0.143 0.000 1.410 58 W HN 0.181 nan 8.180 nan 0.000 0.528 59 I N 3.860 124.454 120.570 0.039 0.000 2.418 59 I HA 0.487 4.657 4.170 -0.001 0.000 0.287 59 I C -0.085 176.042 176.117 0.017 0.000 1.008 59 I CA -0.827 60.393 61.300 -0.133 0.000 1.104 59 I CB 0.901 38.566 38.000 -0.557 0.000 1.264 59 I HN 0.360 nan 8.210 nan 0.000 0.438 60 K N 5.441 125.834 120.400 -0.011 0.000 2.324 60 K HA 0.813 5.132 4.320 -0.001 0.000 0.253 60 K C -1.165 175.409 176.600 -0.044 0.000 0.932 60 K CA -0.523 55.764 56.287 -0.000 0.000 0.799 60 K CB 2.139 34.630 32.500 -0.016 0.000 1.154 60 K HN 0.372 nan 8.250 nan 0.000 0.425 61 V N 2.628 122.522 119.914 -0.035 0.000 2.417 61 V HA 0.753 4.873 4.120 -0.001 0.000 0.291 61 V C 0.359 176.434 176.094 -0.032 0.000 1.024 61 V CA -0.197 62.075 62.300 -0.048 0.000 0.861 61 V CB 1.343 33.132 31.823 -0.057 0.000 0.985 61 V HN 1.141 nan 8.190 nan 0.000 0.436 62 T N 1.027 115.564 114.554 -0.028 0.000 2.865 62 T HA 0.994 5.343 4.350 -0.001 0.000 0.294 62 T C -0.176 174.518 174.700 -0.009 0.000 1.119 62 T CA -0.229 61.859 62.100 -0.020 0.000 1.007 62 T CB 2.306 71.162 68.868 -0.021 0.000 1.225 62 T HN 1.488 nan 8.240 nan 0.000 0.515 63 G N 0.550 109.347 108.800 -0.005 0.000 2.324 63 G HA2 0.315 4.275 3.960 -0.001 0.000 0.293 63 G HA3 0.315 4.275 3.960 -0.001 0.000 0.293 63 G C -1.856 173.046 174.900 0.004 0.000 1.297 63 G CA -1.139 43.964 45.100 0.006 0.000 0.853 63 G HN 0.849 nan 8.290 nan 0.000 0.535 64 N N 1.111 119.818 118.700 0.013 0.000 2.483 64 N HA 0.414 5.154 4.740 -0.001 0.000 0.264 64 N C 0.439 175.952 175.510 0.006 0.000 1.197 64 N CA 0.743 53.799 53.050 0.010 0.000 0.927 64 N CB 1.196 39.693 38.487 0.017 0.000 1.065 64 N HN 0.847 nan 8.380 nan 0.000 0.461 65 T N -1.415 113.138 114.554 -0.000 0.000 2.932 65 T HA 0.602 4.951 4.350 -0.001 0.000 0.289 65 T C 0.516 175.217 174.700 0.002 0.000 1.039 65 T CA -0.951 61.147 62.100 -0.004 0.000 1.024 65 T CB 1.374 70.235 68.868 -0.012 0.000 1.090 65 T HN 0.228 nan 8.240 nan 0.000 0.496 66 M N 1.282 120.888 119.600 0.010 0.000 2.283 66 M HA 0.464 4.944 4.480 -0.001 0.000 0.314 66 M C 1.331 177.646 176.300 0.024 0.000 1.153 66 M CA -0.690 54.622 55.300 0.019 0.000 1.084 66 M CB 0.590 33.219 32.600 0.049 0.000 1.468 66 M HN 0.997 nan 8.290 nan 0.000 0.474 67 G N -0.231 108.583 108.800 0.024 0.000 2.683 67 G HA2 0.501 4.461 3.960 -0.001 0.000 0.260 67 G HA3 0.501 4.461 3.960 -0.001 0.000 0.260 67 G C 0.143 175.073 174.900 0.050 0.000 1.238 67 G CA 0.167 45.284 45.100 0.028 0.000 0.934 67 G HN 1.075 nan 8.290 nan 0.000 0.534 68 G N -2.007 106.820 108.800 0.044 0.000 2.549 68 G HA2 0.376 4.336 3.960 -0.001 0.000 0.404 68 G HA3 0.376 4.336 3.960 -0.001 0.000 0.404 68 G C 0.721 175.640 174.900 0.030 0.000 1.292 68 G CA 0.195 45.327 45.100 0.052 0.000 0.935 68 G HN 1.697 nan 8.290 nan 0.000 0.512 69 G N -0.710 108.107 108.800 0.028 0.000 3.189 69 G HA2 0.433 4.392 3.960 -0.001 0.000 0.225 69 G HA3 0.433 4.392 3.960 -0.001 0.000 0.225 69 G C 0.537 175.427 174.900 -0.016 0.000 1.159 69 G CA 0.678 45.782 45.100 0.006 0.000 0.763 69 G HN 0.667 nan 8.290 nan 0.000 0.549 70 Q N 1.094 120.879 119.800 -0.026 0.000 2.327 70 Q HA 0.267 4.606 4.340 -0.001 0.000 0.254 70 Q C 0.639 176.590 176.000 -0.083 0.000 0.952 70 Q CA -0.134 55.617 55.803 -0.086 0.000 0.884 70 Q CB 0.984 29.630 28.738 -0.153 0.000 1.224 70 Q HN 0.391 nan 8.270 nan 0.000 0.422 71 N N 0.853 119.490 118.700 -0.105 0.000 2.291 71 N HA 0.010 4.750 4.740 -0.001 0.000 0.244 71 N C -0.691 174.750 175.510 -0.115 0.000 1.216 71 N CA -0.199 52.797 53.050 -0.088 0.000 0.879 71 N CB 0.315 38.762 38.487 -0.067 0.000 1.167 71 N HN 0.587 nan 8.380 nan 0.000 0.515 72 N N -0.590 118.010 118.700 -0.166 0.000 2.381 72 N HA 0.073 4.813 4.740 -0.001 0.000 0.257 72 N C -1.464 173.924 175.510 -0.203 0.000 1.409 72 N CA -0.201 52.730 53.050 -0.199 0.000 0.836 72 N CB 0.287 38.585 38.487 -0.315 0.000 1.384 72 N HN -0.099 nan 8.380 nan 0.000 0.490 73 V N 1.580 121.402 119.914 -0.154 0.000 2.487 73 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 73 V C 0.068 176.129 176.094 -0.054 0.000 1.028 73 V CA -0.731 61.495 62.300 -0.122 0.000 0.860 73 V CB 2.082 33.821 31.823 -0.141 0.000 0.991 73 V HN 0.134 nan 8.190 nan 0.000 0.427 74 L N 3.895 125.096 121.223 -0.037 0.000 2.334 74 L HA 0.747 5.087 4.340 -0.001 0.000 0.277 74 L C 0.766 177.625 176.870 -0.018 0.000 1.075 74 L CA -0.263 54.571 54.840 -0.010 0.000 0.804 74 L CB 1.465 43.536 42.059 0.021 0.000 1.174 74 L HN 0.772 nan 8.230 nan 0.000 0.438 75 A N 1.782 124.603 122.820 0.001 0.000 2.287 75 A HA 0.659 4.978 4.320 -0.001 0.000 0.273 75 A C 0.240 177.844 177.584 0.032 0.000 1.091 75 A CA -0.024 52.016 52.037 0.005 0.000 0.817 75 A CB 0.709 19.717 19.000 0.012 0.000 1.069 75 A HN 0.791 nan 8.150 nan 0.000 0.492 76 T N -1.606 112.985 114.554 0.062 0.000 2.718 76 T HA 0.366 4.716 4.350 -0.001 0.000 0.267 76 T C 0.388 175.176 174.700 0.148 0.000 0.957 76 T CA -0.155 62.035 62.100 0.149 0.000 1.025 76 T CB 0.657 69.674 68.868 0.249 0.000 1.355 76 T HN 0.665 nan 8.240 nan 0.000 0.572 77 N N 0.331 119.145 118.700 0.190 0.000 2.346 77 N HA 0.172 4.912 4.740 -0.001 0.000 0.225 77 N C -0.418 175.162 175.510 0.117 0.000 1.144 77 N CA -0.236 52.892 53.050 0.130 0.000 0.837 77 N CB -0.307 38.252 38.487 0.120 0.000 1.069 77 N HN 0.654 nan 8.380 nan 0.000 0.487 78 I N 0.820 121.475 120.570 0.143 0.000 2.512 78 I HA 0.121 4.290 4.170 -0.001 0.000 0.287 78 I C -0.363 175.814 176.117 0.100 0.000 1.069 78 I CA -0.706 60.659 61.300 0.108 0.000 1.056 78 I CB 2.075 40.130 38.000 0.091 0.000 1.229 78 I HN -0.157 nan 8.210 nan 0.000 0.429 79 T N 4.651 119.224 114.554 0.031 0.000 2.946 79 T HA 0.039 4.389 4.350 -0.001 0.000 0.311 79 T C 0.731 175.439 174.700 0.013 0.000 1.063 79 T CA 0.436 62.498 62.100 -0.064 0.000 1.139 79 T CB 0.016 68.808 68.868 -0.128 0.000 0.994 79 T HN 0.675 nan 8.240 nan 0.000 0.547 80 H N -1.241 117.850 119.070 0.034 0.000 3.211 80 H HA -0.177 4.379 4.556 -0.001 0.000 0.240 80 H C -0.370 174.971 175.328 0.021 0.000 1.148 80 H CA 1.037 57.087 56.048 0.004 0.000 1.160 80 H CB -1.536 28.214 29.762 -0.020 0.000 1.232 80 H HN 0.630 nan 8.280 nan 0.000 0.321 81 F N 0.482 120.414 119.950 -0.030 0.000 2.518 81 F HA 0.620 5.146 4.527 -0.001 0.000 0.323 81 F C 0.435 176.183 175.800 -0.087 0.000 1.129 81 F CA 0.362 58.304 58.000 -0.096 0.000 0.920 81 F CB 1.687 40.601 39.000 -0.142 0.000 1.160 81 F HN 0.135 nan 8.300 nan 0.000 0.440 82 G N 5.281 113.608 108.800 -0.787 0.000 2.766 82 G HA2 0.599 4.559 3.960 -0.001 0.000 0.288 82 G HA3 0.599 4.559 3.960 -0.001 0.000 0.288 82 G C -2.093 172.428 174.900 -0.632 0.000 1.408 82 G CA -0.832 43.959 45.100 -0.516 0.000 0.852 82 G HN 0.426 nan 8.290 nan 0.000 0.487 83 I N 1.283 121.666 120.570 -0.311 0.000 2.382 83 I HA 0.526 4.696 4.170 -0.001 0.000 0.286 83 I C 0.543 176.628 176.117 -0.053 0.000 1.002 83 I CA -0.984 60.198 61.300 -0.196 0.000 1.135 83 I CB 0.834 38.794 38.000 -0.066 0.000 1.288 83 I HN 0.608 nan 8.210 nan 0.000 0.448 84 A N 7.846 130.653 122.820 -0.022 0.000 2.327 84 A HA 0.805 5.125 4.320 -0.001 0.000 0.283 84 A C -0.390 177.204 177.584 0.017 0.000 1.127 84 A CA -0.399 51.593 52.037 -0.075 0.000 0.810 84 A CB 0.766 19.703 19.000 -0.105 0.000 1.066 84 A HN 0.703 nan 8.150 nan 0.000 0.492 85 L N 1.446 122.579 121.223 -0.151 0.000 2.346 85 L HA 0.613 4.953 4.340 -0.001 0.000 0.274 85 L C -1.333 175.356 176.870 -0.302 0.000 1.007 85 L CA -0.589 54.238 54.840 -0.022 0.000 0.818 85 L CB 1.606 43.695 42.059 0.050 0.000 1.284 85 L HN 0.740 nan 8.230 nan 0.000 0.424 86 Y N -0.040 120.311 120.300 0.085 0.000 2.524 86 Y HA 0.342 4.892 4.550 -0.000 0.000 0.347 86 Y C -0.277 175.654 175.900 0.052 0.000 1.005 86 Y CA -0.860 57.266 58.100 0.044 0.000 1.025 86 Y CB 1.933 40.397 38.460 0.007 0.000 1.275 86 Y HN 0.464 nan 8.280 nan 0.000 0.460 87 Q N 1.462 121.360 119.800 0.164 0.000 2.314 87 Q HA 0.471 4.810 4.340 -0.001 0.000 0.258 87 Q C 0.552 176.561 176.000 0.016 0.000 0.954 87 Q CA 0.437 56.281 55.803 0.069 0.000 0.890 87 Q CB 1.054 29.841 28.738 0.082 0.000 1.210 87 Q HN 1.003 nan 8.270 nan 0.000 0.410 88 G N 0.254 108.995 108.800 -0.098 0.000 2.804 88 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.230 88 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.230 88 G C -0.502 174.349 174.900 -0.082 0.000 1.386 88 G CA -0.397 44.642 45.100 -0.103 0.000 0.875 88 G HN 0.737 nan 8.290 nan 0.000 0.557 89 K N -0.091 120.255 120.400 -0.089 0.000 2.312 89 K HA 0.814 5.134 4.320 -0.001 0.000 0.287 89 K C 1.183 177.736 176.600 -0.080 0.000 1.062 89 K CA 1.117 57.348 56.287 -0.093 0.000 0.934 89 K CB 0.701 33.146 32.500 -0.092 0.000 1.027 89 K HN 2.776 nan 8.250 nan 0.000 0.478 90 G N 0.859 109.600 108.800 -0.098 0.000 2.528 90 G HA2 0.054 4.013 3.960 -0.001 0.000 0.681 90 G HA3 0.054 4.013 3.960 -0.001 0.000 0.681 90 G C 0.118 174.890 174.900 -0.213 0.000 1.340 90 G CA -0.164 44.860 45.100 -0.128 0.000 0.855 90 G HN 0.972 nan 8.290 nan 0.000 0.649 91 M N 1.995 121.379 119.600 -0.360 0.000 2.608 91 M HA 0.164 4.644 4.480 -0.001 0.000 0.224 91 M C 1.977 177.960 176.300 -0.529 0.000 1.204 91 M CA 0.835 55.642 55.300 -0.822 0.000 0.984 91 M CB -0.371 31.794 32.600 -0.724 0.000 1.691 91 M HN 0.824 nan 8.290 nan 0.000 0.469 92 S N -1.333 114.259 115.700 -0.180 0.000 2.310 92 S HA -0.017 4.453 4.470 -0.001 0.000 0.201 92 S C 1.101 175.778 174.600 0.128 0.000 1.032 92 S CA 0.825 59.012 58.200 -0.023 0.000 0.993 92 S CB -0.625 62.566 63.200 -0.015 0.000 0.970 92 S HN 0.487 nan 8.310 nan 0.000 0.446 93 T N 5.378 120.014 114.554 0.138 0.000 2.814 93 T HA 0.395 4.745 4.350 -0.001 0.000 0.297 93 T C -2.524 172.326 174.700 0.250 0.000 0.956 93 T CA -2.038 60.156 62.100 0.156 0.000 1.123 93 T CB 0.546 69.469 68.868 0.090 0.000 0.902 93 T HN 0.281 nan 8.240 nan 0.000 0.528 94 P HA 0.245 nan 4.420 nan 0.000 0.274 94 P C -0.928 176.324 177.300 -0.080 0.000 1.246 94 P CA -0.754 62.272 63.100 -0.124 0.000 0.795 94 P CB 0.744 32.329 31.700 -0.191 0.000 1.006 95 L N 1.518 122.645 121.223 -0.161 0.000 2.384 95 L HA 0.314 4.654 4.340 -0.001 0.000 0.261 95 L C -0.355 176.477 176.870 -0.063 0.000 1.024 95 L CA -0.234 54.584 54.840 -0.038 0.000 0.899 95 L CB -0.119 41.957 42.059 0.029 0.000 1.243 95 L HN 0.229 nan 8.230 nan 0.000 0.449 96 T N 4.889 119.419 114.554 -0.039 0.000 2.933 96 T HA 0.159 4.509 4.350 -0.001 0.000 0.306 96 T C 0.754 175.437 174.700 -0.029 0.000 1.045 96 T CA 0.341 62.416 62.100 -0.043 0.000 1.143 96 T CB 0.072 68.928 68.868 -0.021 0.000 1.003 96 T HN 0.434 nan 8.240 nan 0.000 0.540 116 S N -0.935 114.777 115.700 0.021 0.000 2.625 116 S HA 0.760 5.230 4.470 -0.001 0.000 0.271 116 S C -0.473 174.154 174.600 0.045 0.000 1.161 116 S CA 0.154 58.368 58.200 0.023 0.000 0.820 116 S CB 1.867 65.073 63.200 0.009 0.000 1.137 116 S HN 1.218 nan 8.310 nan 0.000 0.470 117 T N 0.182 114.773 114.554 0.062 0.000 2.887 117 T HA 0.754 5.103 4.350 -0.001 0.000 0.292 117 T C -2.161 172.651 174.700 0.187 0.000 1.087 117 T CA -0.586 61.575 62.100 0.102 0.000 1.009 117 T CB 1.303 70.209 68.868 0.064 0.000 1.203 117 T HN 0.730 nan 8.240 nan 0.000 0.518 118 F N 1.871 121.842 119.950 0.035 0.000 2.562 118 F HA 0.616 5.143 4.527 -0.000 0.000 0.319 118 F C -0.623 175.256 175.800 0.132 0.000 1.154 118 F CA -0.381 57.654 58.000 0.059 0.000 0.931 118 F CB 1.950 40.978 39.000 0.047 0.000 1.198 118 F HN 0.489 nan 8.300 nan 0.000 0.444 119 T N 7.431 121.720 114.554 -0.441 0.000 2.797 119 T HA 0.675 5.025 4.350 -0.001 0.000 0.279 119 T C -1.198 173.235 174.700 -0.446 0.000 0.991 119 T CA -0.288 61.614 62.100 -0.331 0.000 0.979 119 T CB 0.858 69.606 68.868 -0.201 0.000 0.943 119 T HN 0.436 nan 8.240 nan 0.000 0.444 120 F N -0.507 119.190 119.950 -0.422 0.000 2.601 120 F HA 0.776 5.303 4.527 -0.000 0.000 0.309 120 F C -0.619 175.122 175.800 -0.099 0.000 1.089 120 F CA -0.977 56.854 58.000 -0.282 0.000 0.940 120 F CB 1.290 40.151 39.000 -0.231 0.000 1.273 120 F HN 0.297 nan 8.300 nan 0.000 0.450 121 T N 1.942 116.509 114.554 0.023 0.000 2.797 121 T HA 0.569 4.919 4.350 -0.001 0.000 0.279 121 T C -0.763 174.048 174.700 0.185 0.000 0.991 121 T CA -0.672 61.418 62.100 -0.016 0.000 0.979 121 T CB 1.492 70.359 68.868 -0.002 0.000 0.943 121 T HN 0.668 nan 8.240 nan 0.000 0.444 122 S N 1.953 117.727 115.700 0.122 0.000 2.473 122 S HA 0.708 5.178 4.470 -0.001 0.000 0.307 122 S C -0.862 173.933 174.600 0.325 0.000 1.094 122 S CA -0.756 57.621 58.200 0.294 0.000 1.070 122 S CB 1.757 65.189 63.200 0.387 0.000 1.019 122 S HN 0.611 nan 8.310 nan 0.000 0.480 123 V N 4.868 124.965 119.914 0.305 0.000 2.686 123 V HA 0.600 4.720 4.120 -0.001 0.000 0.306 123 V C -2.603 173.522 176.094 0.052 0.000 1.065 123 V CA -2.472 59.951 62.300 0.205 0.000 0.894 123 V CB 2.204 34.091 31.823 0.108 0.000 1.004 123 V HN 0.683 nan 8.190 nan 0.000 0.424 124 P HA 0.146 nan 4.420 nan 0.000 0.266 124 P C -1.294 175.847 177.300 -0.265 0.000 1.193 124 P CA 0.306 63.160 63.100 -0.409 0.000 0.770 124 P CB 0.396 31.821 31.700 -0.458 0.000 0.836 125 F N 3.195 122.908 119.950 -0.395 0.000 2.607 125 F HA 0.379 4.906 4.527 -0.001 0.000 0.322 125 F C -0.674 175.067 175.800 -0.098 0.000 1.176 125 F CA -0.933 57.001 58.000 -0.109 0.000 0.977 125 F CB 1.724 40.645 39.000 -0.132 0.000 1.242 125 F HN 0.260 nan 8.300 nan 0.000 0.465 126 R N 3.885 124.053 120.500 -0.554 0.000 2.343 126 R HA 0.398 4.737 4.340 -0.001 0.000 0.320 126 R C -0.507 175.316 176.300 -0.797 0.000 0.956 126 R CA -0.682 55.130 56.100 -0.481 0.000 0.836 126 R CB 0.900 31.097 30.300 -0.171 0.000 1.151 126 R HN 0.634 nan 8.270 nan 0.000 0.450 127 N N 1.596 119.939 118.700 -0.595 0.000 2.313 127 N HA 0.087 4.827 4.740 -0.001 0.000 0.207 127 N C -0.404 174.996 175.510 -0.184 0.000 1.141 127 N CA -0.099 52.729 53.050 -0.370 0.000 0.830 127 N CB 1.092 39.555 38.487 -0.039 0.000 1.008 127 N HN 0.772 nan 8.380 nan 0.000 0.481 128 G N -0.867 107.785 108.800 -0.246 0.000 2.742 128 G HA2 0.457 4.417 3.960 -0.001 0.000 0.296 128 G HA3 0.457 4.417 3.960 -0.001 0.000 0.296 128 G C -0.989 173.757 174.900 -0.256 0.000 1.436 128 G CA -0.521 44.380 45.100 -0.331 0.000 0.928 128 G HN 0.262 nan 8.290 nan 0.000 0.520 129 S N -0.172 115.400 115.700 -0.213 0.000 2.681 129 S HA 0.910 5.379 4.470 -0.001 0.000 0.270 129 S C 0.827 175.337 174.600 -0.150 0.000 1.209 129 S CA 0.375 58.486 58.200 -0.149 0.000 0.988 129 S CB 1.316 64.453 63.200 -0.106 0.000 1.006 129 S HN 2.709 nan 8.310 nan 0.000 0.558 130 G N -1.196 107.542 108.800 -0.104 0.000 2.631 130 G HA2 0.352 4.312 3.960 -0.001 0.000 0.504 130 G HA3 0.352 4.312 3.960 -0.001 0.000 0.504 130 G C -0.204 174.654 174.900 -0.070 0.000 1.306 130 G CA -0.447 44.603 45.100 -0.082 0.000 0.897 130 G HN 1.976 nan 8.290 nan 0.000 0.520 131 I N 0.087 120.629 120.570 -0.047 0.000 2.634 131 I HA 0.703 4.873 4.170 -0.001 0.000 0.284 131 I C 0.909 177.012 176.117 -0.023 0.000 1.124 131 I CA -0.183 61.095 61.300 -0.037 0.000 1.417 131 I CB 0.389 38.373 38.000 -0.025 0.000 1.396 131 I HN 0.787 nan 8.210 nan 0.000 0.571 132 L N 4.633 125.834 121.223 -0.037 0.000 2.313 132 L HA 0.370 4.710 4.340 -0.001 0.000 0.283 132 L C -0.001 176.849 176.870 -0.032 0.000 1.013 132 L CA -1.025 53.798 54.840 -0.028 0.000 0.816 132 L CB 1.553 43.564 42.059 -0.080 0.000 1.236 132 L HN 0.935 nan 8.230 nan 0.000 0.419 133 N N 2.091 120.786 118.700 -0.008 0.000 2.671 133 N HA 0.462 5.202 4.740 -0.001 0.000 0.274 133 N C -0.121 175.378 175.510 -0.018 0.000 1.188 133 N CA -0.208 52.836 53.050 -0.010 0.000 1.065 133 N CB 0.776 39.266 38.487 0.004 0.000 1.415 133 N HN 0.770 nan 8.380 nan 0.000 0.511 134 G N -1.180 107.598 108.800 -0.037 0.000 2.249 134 G HA2 0.378 4.337 3.960 -0.001 0.000 0.252 134 G HA3 0.378 4.337 3.960 -0.001 0.000 0.252 134 G C 0.147 175.006 174.900 -0.068 0.000 1.697 134 G CA -0.541 44.536 45.100 -0.038 0.000 0.916 134 G HN 0.506 nan 8.290 nan 0.000 0.725 135 G N 0.013 108.786 108.800 -0.045 0.000 2.762 135 G HA2 0.352 4.311 3.960 -0.001 0.000 0.209 135 G HA3 0.352 4.311 3.960 -0.001 0.000 0.209 135 G C 0.080 174.962 174.900 -0.030 0.000 1.134 135 G CA 0.384 45.455 45.100 -0.048 0.000 0.781 135 G HN 0.571 nan 8.290 nan 0.000 0.528 136 D N -0.337 120.052 120.400 -0.018 0.000 2.342 136 D HA 0.569 5.208 4.640 -0.001 0.000 0.243 136 D C -1.081 175.247 176.300 0.047 0.000 1.019 136 D CA -0.273 53.710 54.000 -0.029 0.000 0.864 136 D CB 2.300 43.073 40.800 -0.046 0.000 1.315 136 D HN 0.152 nan 8.370 nan 0.000 0.468 137 F N -0.776 119.157 119.950 -0.028 0.000 2.631 137 F HA 0.688 5.214 4.527 -0.001 0.000 0.308 137 F C -1.365 174.482 175.800 0.077 0.000 1.097 137 F CA -1.129 56.884 58.000 0.022 0.000 0.952 137 F CB 1.503 40.524 39.000 0.035 0.000 1.307 137 F HN 0.285 nan 8.300 nan 0.000 0.450 138 R N 1.353 122.033 120.500 0.301 0.000 2.629 138 R HA 0.759 5.099 4.340 -0.001 0.000 0.266 138 R C -1.829 174.638 176.300 0.277 0.000 1.051 138 R CA -0.857 55.367 56.100 0.206 0.000 0.895 138 R CB 1.759 32.100 30.300 0.068 0.000 1.246 138 R HN 0.981 nan 8.270 nan 0.000 0.459 139 T N 0.151 114.861 114.554 0.261 0.000 2.792 139 T HA 0.614 4.963 4.350 -0.001 0.000 0.303 139 T C -1.394 173.407 174.700 0.167 0.000 1.310 139 T CA -0.351 61.869 62.100 0.200 0.000 1.007 139 T CB 2.327 71.317 68.868 0.203 0.000 1.335 139 T HN 0.642 nan 8.240 nan 0.000 0.504 140 T N 1.753 116.381 114.554 0.124 0.000 2.916 140 T HA 0.807 5.157 4.350 -0.001 0.000 0.298 140 T C -0.967 173.781 174.700 0.081 0.000 1.031 140 T CA -0.642 61.521 62.100 0.104 0.000 0.993 140 T CB 1.519 70.434 68.868 0.079 0.000 1.045 140 T HN 0.948 nan 8.240 nan 0.000 0.454 141 A N 1.764 124.629 122.820 0.075 0.000 2.401 141 A HA 0.851 5.170 4.320 -0.001 0.000 0.310 141 A C -0.274 177.322 177.584 0.021 0.000 1.075 141 A CA -0.812 51.250 52.037 0.042 0.000 0.746 141 A CB 1.417 20.440 19.000 0.039 0.000 1.277 141 A HN 0.682 nan 8.150 nan 0.000 0.425 142 S N 1.182 116.883 115.700 0.002 0.000 2.508 142 S HA 0.577 5.047 4.470 -0.001 0.000 0.284 142 S C -0.322 174.258 174.600 -0.033 0.000 1.192 142 S CA -0.306 57.890 58.200 -0.007 0.000 1.070 142 S CB 0.960 64.157 63.200 -0.005 0.000 1.004 142 S HN 0.694 nan 8.310 nan 0.000 0.493 143 M N 3.406 122.982 119.600 -0.040 0.000 2.046 143 M HA 0.350 4.830 4.480 -0.001 0.000 0.309 143 M C -1.158 175.108 176.300 -0.058 0.000 0.935 143 M CA -0.218 55.036 55.300 -0.076 0.000 0.915 143 M CB 0.545 33.085 32.600 -0.101 0.000 1.474 143 M HN 0.489 nan 8.290 nan 0.000 0.415 144 S N 5.062 120.727 115.700 -0.057 0.000 2.475 144 S HA 0.513 4.983 4.470 -0.001 0.000 0.281 144 S C -0.437 174.134 174.600 -0.048 0.000 1.198 144 S CA -0.578 57.603 58.200 -0.032 0.000 1.063 144 S CB 0.955 64.144 63.200 -0.018 0.000 0.972 144 S HN 0.714 nan 8.310 nan 0.000 0.486 145 M N 3.681 123.271 119.600 -0.017 0.000 2.069 145 M HA 0.422 4.902 4.480 -0.001 0.000 0.349 145 M C -0.787 175.506 176.300 -0.012 0.000 1.194 145 M CA -0.347 54.911 55.300 -0.069 0.000 1.081 145 M CB -0.048 32.555 32.600 0.006 0.000 1.500 145 M HN 0.493 nan 8.290 nan 0.000 0.438 146 I N 4.574 125.106 120.570 -0.062 0.000 2.306 146 I HA 0.236 4.405 4.170 -0.001 0.000 0.288 146 I C -0.846 175.247 176.117 -0.040 0.000 1.036 146 I CA -0.689 60.627 61.300 0.026 0.000 1.221 146 I CB 0.303 38.331 38.000 0.046 0.000 1.385 146 I HN 0.476 nan 8.210 nan 0.000 0.472 147 Y N 5.201 125.525 120.300 0.039 0.000 2.309 147 Y HA 0.230 4.779 4.550 -0.001 0.000 0.327 147 Y C 1.012 176.939 175.900 0.046 0.000 1.172 147 Y CA -0.197 57.927 58.100 0.040 0.000 1.280 147 Y CB 0.478 38.950 38.460 0.020 0.000 1.234 147 Y HN 0.514 nan 8.280 nan 0.000 0.512 148 N N 0.000 118.802 118.700 0.170 0.000 1.763 148 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 148 N CA 0.000 53.125 53.050 0.125 0.000 0.885 148 N CB 0.000 38.547 38.487 0.099 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667