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 2qpf_1_F DATA FIRST_RESID 9 DATA SEQUENCE KXPLMVKVLD AVRGSPAVDV AVKVFKKTSE GSWEPFASGK TAESGELHGL DATA SEQUENCE TTDEKFVEGV YRVELDTKSY WKTLGISPFH EFADVVFTAN DSGHRHYTIA DATA SEQUENCE ALLSPYSYST TAVVSN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.524 176.600 -0.126 0.000 0.988 9 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 9 K CB 0.000 32.512 32.500 0.020 0.000 1.064 12 L N 1.609 122.693 121.223 -0.232 0.000 2.491 12 L HA 0.634 4.973 4.340 -0.001 0.000 0.267 12 L C -1.145 175.628 176.870 -0.163 0.000 0.971 12 L CA -0.479 54.215 54.840 -0.244 0.000 0.857 12 L CB 1.600 43.328 42.059 -0.552 0.000 1.226 12 L HN -0.030 nan 8.230 nan 0.000 0.408 13 M N 4.402 123.932 119.600 -0.117 0.000 2.598 13 M HA 0.710 5.189 4.480 -0.001 0.000 0.317 13 M C -1.119 175.091 176.300 -0.149 0.000 1.179 13 M CA -0.986 54.218 55.300 -0.161 0.000 0.936 13 M CB 2.477 34.985 32.600 -0.153 0.000 1.713 13 M HN 0.248 nan 8.290 nan 0.000 0.460 14 V N 2.300 122.098 119.914 -0.194 0.000 2.588 14 V HA 0.510 4.630 4.120 -0.001 0.000 0.304 14 V C -0.717 175.269 176.094 -0.180 0.000 1.042 14 V CA -0.854 61.353 62.300 -0.155 0.000 0.877 14 V CB 2.103 33.846 31.823 -0.133 0.000 0.996 14 V HN 0.752 nan 8.190 nan 0.000 0.425 15 K N 3.691 124.009 120.400 -0.136 0.000 2.426 15 K HA 0.799 5.119 4.320 -0.001 0.000 0.254 15 K C -1.592 174.943 176.600 -0.109 0.000 0.936 15 K CA -0.691 55.522 56.287 -0.123 0.000 0.801 15 K CB 2.646 35.091 32.500 -0.092 0.000 1.139 15 K HN 0.429 nan 8.250 nan 0.000 0.424 16 V N 4.282 124.120 119.914 -0.127 0.000 2.588 16 V HA 0.489 4.608 4.120 -0.001 0.000 0.304 16 V C -0.501 175.510 176.094 -0.138 0.000 1.042 16 V CA -0.938 61.272 62.300 -0.150 0.000 0.877 16 V CB 1.566 33.250 31.823 -0.231 0.000 0.996 16 V HN 0.627 nan 8.190 nan 0.000 0.425 17 L N 2.917 124.082 121.223 -0.096 0.000 2.333 17 L HA 0.669 5.008 4.340 -0.001 0.000 0.269 17 L C -0.727 176.123 176.870 -0.034 0.000 1.010 17 L CA -0.568 54.240 54.840 -0.053 0.000 0.818 17 L CB 2.248 44.303 42.059 -0.006 0.000 1.306 17 L HN 0.590 nan 8.230 nan 0.000 0.430 18 D N 0.988 121.399 120.400 0.018 0.000 2.414 18 D HA 0.355 4.995 4.640 -0.001 0.000 0.232 18 D C 0.356 176.764 176.300 0.181 0.000 1.070 18 D CA -0.348 53.723 54.000 0.118 0.000 0.839 18 D CB 2.223 43.108 40.800 0.143 0.000 1.079 18 D HN 0.601 nan 8.370 nan 0.000 0.521 19 A N 3.325 126.289 122.820 0.240 0.000 2.167 19 A HA 0.017 4.336 4.320 -0.001 0.000 0.214 19 A C 1.909 179.610 177.584 0.195 0.000 1.151 19 A CA 0.529 52.680 52.037 0.190 0.000 0.735 19 A CB 0.123 19.229 19.000 0.178 0.000 0.802 19 A HN 0.482 nan 8.150 nan 0.000 0.467 20 V N -0.400 119.684 119.914 0.283 0.000 2.446 20 V HA -0.111 4.009 4.120 -0.001 0.000 0.244 20 V C 2.407 178.608 176.094 0.179 0.000 1.039 20 V CA 1.858 64.299 62.300 0.236 0.000 1.045 20 V CB -0.559 31.461 31.823 0.329 0.000 0.681 20 V HN 0.526 nan 8.190 nan 0.000 0.459 21 R N -0.070 120.543 120.500 0.188 0.000 2.265 21 R HA 0.283 4.622 4.340 -0.001 0.000 0.194 21 R C 1.388 177.746 176.300 0.096 0.000 0.931 21 R CA 0.629 56.807 56.100 0.129 0.000 1.032 21 R CB 0.258 30.634 30.300 0.127 0.000 0.980 21 R HN 0.529 nan 8.270 nan 0.000 0.497 22 G N 2.083 110.943 108.800 0.099 0.000 2.298 22 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.287 22 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.287 22 G C -0.169 174.766 174.900 0.057 0.000 1.075 22 G CA 0.535 45.678 45.100 0.071 0.000 0.960 22 G HN 0.443 nan 8.290 nan 0.000 0.502 23 S N -1.628 114.109 115.700 0.061 0.000 2.638 23 S HA 0.892 5.361 4.470 -0.001 0.000 0.274 23 S C -3.127 171.490 174.600 0.028 0.000 1.157 23 S CA -1.542 56.685 58.200 0.045 0.000 0.826 23 S CB 2.903 66.136 63.200 0.056 0.000 1.139 23 S HN 0.105 nan 8.310 nan 0.000 0.474 24 P HA 0.375 nan 4.420 nan 0.000 0.269 24 P C -1.002 176.278 177.300 -0.034 0.000 1.209 24 P CA -0.192 62.895 63.100 -0.022 0.000 0.776 24 P CB 0.260 31.948 31.700 -0.020 0.000 0.876 25 A N 3.099 125.834 122.820 -0.142 0.000 2.343 25 A HA 0.397 4.716 4.320 -0.001 0.000 0.305 25 A C -0.081 177.372 177.584 -0.219 0.000 1.308 25 A CA -0.323 51.520 52.037 -0.323 0.000 0.949 25 A CB -0.501 18.029 19.000 -0.784 0.000 1.148 25 A HN 0.357 nan 8.150 nan 0.000 0.545 26 V N 2.687 122.611 119.914 0.016 0.000 2.567 26 V HA 0.313 4.433 4.120 -0.001 0.000 0.289 26 V C 0.808 176.940 176.094 0.062 0.000 1.049 26 V CA 0.320 62.635 62.300 0.025 0.000 0.969 26 V CB 1.077 32.928 31.823 0.047 0.000 0.995 26 V HN 1.058 nan 8.190 nan 0.000 0.471 27 D N 1.962 122.365 120.400 0.005 0.000 2.870 27 D HA -0.161 4.479 4.640 -0.001 0.000 0.228 27 D C -0.174 176.130 176.300 0.007 0.000 1.147 27 D CA 0.650 54.657 54.000 0.011 0.000 0.757 27 D CB -0.636 40.183 40.800 0.032 0.000 1.091 27 D HN 0.326 nan 8.370 nan 0.000 0.429 28 V N 0.472 120.343 119.914 -0.072 0.000 2.470 28 V HA 0.499 4.618 4.120 -0.001 0.000 0.276 28 V C 1.283 177.327 176.094 -0.082 0.000 1.040 28 V CA -0.002 62.227 62.300 -0.118 0.000 1.008 28 V CB 0.968 32.626 31.823 -0.275 0.000 0.990 28 V HN 0.434 nan 8.190 nan 0.000 0.477 29 A N 5.906 128.697 122.820 -0.048 0.000 2.454 29 A HA 0.554 4.873 4.320 -0.001 0.000 0.260 29 A C -0.268 177.279 177.584 -0.062 0.000 1.106 29 A CA -0.156 51.854 52.037 -0.045 0.000 0.780 29 A CB 0.250 19.238 19.000 -0.020 0.000 1.044 29 A HN 0.693 nan 8.150 nan 0.000 0.498 30 V N 3.815 123.684 119.914 -0.075 0.000 2.540 30 V HA 0.427 4.547 4.120 -0.001 0.000 0.302 30 V C -0.076 175.953 176.094 -0.108 0.000 1.035 30 V CA -0.588 61.661 62.300 -0.086 0.000 0.873 30 V CB 1.661 33.427 31.823 -0.094 0.000 0.992 30 V HN 0.909 nan 8.190 nan 0.000 0.428 31 K N 3.485 123.807 120.400 -0.129 0.000 2.426 31 K HA 0.724 5.044 4.320 -0.001 0.000 0.254 31 K C -1.387 174.982 176.600 -0.385 0.000 0.936 31 K CA -0.632 55.487 56.287 -0.280 0.000 0.801 31 K CB 2.562 34.924 32.500 -0.231 0.000 1.139 31 K HN 0.447 nan 8.250 nan 0.000 0.424 32 V N 4.253 123.895 119.914 -0.453 0.000 2.435 32 V HA 0.531 4.650 4.120 -0.001 0.000 0.290 32 V C -0.696 175.120 176.094 -0.463 0.000 1.030 32 V CA -0.668 61.484 62.300 -0.246 0.000 0.881 32 V CB 0.525 32.385 31.823 0.062 0.000 0.983 32 V HN 0.547 nan 8.190 nan 0.000 0.445 33 F N 2.414 122.421 119.950 0.096 0.000 2.593 33 F HA 0.696 5.223 4.527 -0.001 0.000 0.320 33 F C 0.001 175.910 175.800 0.181 0.000 1.060 33 F CA -0.938 57.154 58.000 0.153 0.000 0.940 33 F CB 2.077 41.108 39.000 0.052 0.000 1.268 33 F HN 0.276 nan 8.300 nan 0.000 0.475 34 K N 1.730 122.356 120.400 0.377 0.000 2.471 34 K HA 0.328 4.647 4.320 -0.001 0.000 0.252 34 K C -1.157 175.439 176.600 -0.007 0.000 0.938 34 K CA -0.828 55.409 56.287 -0.084 0.000 0.796 34 K CB 1.690 34.006 32.500 -0.306 0.000 1.161 34 K HN 0.641 nan 8.250 nan 0.000 0.425 35 K N 2.874 123.127 120.400 -0.245 0.000 2.339 35 K HA 0.069 4.388 4.320 -0.001 0.000 0.286 35 K C -0.030 176.354 176.600 -0.359 0.000 1.050 35 K CA -0.092 55.864 56.287 -0.550 0.000 0.956 35 K CB 0.641 32.670 32.500 -0.786 0.000 0.990 35 K HN 0.758 nan 8.250 nan 0.000 0.475 36 T N 0.403 114.777 114.554 -0.300 0.000 2.810 36 T HA 0.110 4.460 4.350 -0.001 0.000 0.277 36 T C 1.233 175.814 174.700 -0.198 0.000 0.973 36 T CA -0.593 61.390 62.100 -0.196 0.000 0.949 36 T CB 1.280 70.069 68.868 -0.131 0.000 1.075 36 T HN 0.452 nan 8.240 nan 0.000 0.537 37 S N 0.562 116.179 115.700 -0.139 0.000 2.382 37 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 37 S C 2.021 176.547 174.600 -0.123 0.000 1.027 37 S CA 1.404 59.532 58.200 -0.120 0.000 0.991 37 S CB -0.530 62.620 63.200 -0.084 0.000 0.823 37 S HN 0.918 nan 8.310 nan 0.000 0.469 38 E N 0.833 120.961 120.200 -0.120 0.000 2.274 38 E HA 0.081 4.431 4.350 -0.001 0.000 0.194 38 E C 1.190 177.698 176.600 -0.153 0.000 0.996 38 E CA 0.789 57.121 56.400 -0.114 0.000 0.840 38 E CB -0.272 29.373 29.700 -0.091 0.000 0.772 38 E HN 0.485 nan 8.360 nan 0.000 0.491 39 G N 0.561 109.229 108.800 -0.220 0.000 2.143 39 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.175 39 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.175 39 G C -0.001 174.642 174.900 -0.428 0.000 1.004 39 G CA 0.084 44.995 45.100 -0.315 0.000 0.671 39 G HN 0.282 nan 8.290 nan 0.000 0.512 40 S N -0.774 114.710 115.700 -0.359 0.000 2.654 40 S HA 0.663 5.133 4.470 -0.001 0.000 0.283 40 S C -0.384 173.978 174.600 -0.396 0.000 1.180 40 S CA -0.447 57.557 58.200 -0.326 0.000 1.021 40 S CB 0.926 64.043 63.200 -0.139 0.000 1.018 40 S HN 0.342 nan 8.310 nan 0.000 0.532 41 W N 2.558 123.805 121.300 -0.089 0.000 2.311 41 W HA 0.310 4.970 4.660 0.000 0.000 0.317 41 W C 0.518 177.061 176.519 0.039 0.000 1.065 41 W CA -0.593 56.709 57.345 -0.072 0.000 1.364 41 W CB 0.278 29.593 29.460 -0.243 0.000 1.233 41 W HN 0.636 nan 8.180 nan 0.000 0.409 42 E N 4.291 124.680 120.200 0.315 0.000 2.249 42 E HA 0.394 4.744 4.350 -0.001 0.000 0.280 42 E C -2.396 174.467 176.600 0.439 0.000 1.016 42 E CA -2.434 54.142 56.400 0.293 0.000 0.830 42 E CB 1.175 30.974 29.700 0.165 0.000 1.081 42 E HN 0.042 nan 8.360 nan 0.000 0.395 43 P HA -0.056 nan 4.420 nan 0.000 0.265 43 P C -1.104 176.298 177.300 0.170 0.000 1.193 43 P CA 0.187 63.401 63.100 0.188 0.000 0.765 43 P CB 0.213 31.974 31.700 0.101 0.000 0.823 44 F N 3.261 123.175 119.950 -0.061 0.000 2.549 44 F HA 0.575 5.102 4.527 0.000 0.000 0.275 44 F C 0.235 176.026 175.800 -0.016 0.000 0.990 44 F CA 0.571 58.590 58.000 0.033 0.000 1.274 44 F CB 0.389 39.488 39.000 0.165 0.000 1.064 44 F HN 0.387 nan 8.300 nan 0.000 0.715 45 A N -0.388 122.402 122.820 -0.049 0.000 2.586 45 A HA 0.689 5.009 4.320 -0.001 0.000 0.290 45 A C -1.106 176.385 177.584 -0.154 0.000 1.086 45 A CA 0.077 52.025 52.037 -0.148 0.000 0.665 45 A CB 0.705 19.634 19.000 -0.119 0.000 1.279 45 A HN 0.566 nan 8.150 nan 0.000 0.423 46 S N -0.992 114.625 115.700 -0.139 0.000 2.587 46 S HA 0.951 5.421 4.470 -0.001 0.000 0.269 46 S C -0.294 174.247 174.600 -0.099 0.000 1.154 46 S CA 0.222 58.340 58.200 -0.136 0.000 0.824 46 S CB 1.029 64.139 63.200 -0.150 0.000 1.118 46 S HN 2.781 nan 8.310 nan 0.000 0.462 47 G N 0.560 109.307 108.800 -0.088 0.000 2.320 47 G HA2 0.526 4.485 3.960 -0.001 0.000 0.296 47 G HA3 0.526 4.485 3.960 -0.001 0.000 0.296 47 G C -2.422 172.438 174.900 -0.067 0.000 1.306 47 G CA -0.942 44.116 45.100 -0.070 0.000 0.836 47 G HN 0.753 nan 8.290 nan 0.000 0.517 48 K N 0.209 120.574 120.400 -0.058 0.000 2.375 48 K HA 0.622 4.941 4.320 -0.001 0.000 0.249 48 K C -0.133 176.429 176.600 -0.063 0.000 0.942 48 K CA -0.752 55.500 56.287 -0.057 0.000 0.806 48 K CB 2.178 34.655 32.500 -0.038 0.000 1.227 48 K HN 0.798 nan 8.250 nan 0.000 0.430 49 T N -0.587 113.919 114.554 -0.079 0.000 2.930 49 T HA 0.354 4.704 4.350 -0.001 0.000 0.306 49 T C 0.585 175.254 174.700 -0.052 0.000 1.045 49 T CA -0.766 61.282 62.100 -0.086 0.000 1.134 49 T CB 1.070 69.865 68.868 -0.122 0.000 0.961 49 T HN 0.609 nan 8.240 nan 0.000 0.545 50 A N 2.358 125.157 122.820 -0.037 0.000 2.260 50 A HA 0.347 4.666 4.320 -0.001 0.000 0.278 50 A C 1.657 179.234 177.584 -0.011 0.000 1.269 50 A CA -0.097 51.934 52.037 -0.011 0.000 0.824 50 A CB -0.100 18.909 19.000 0.015 0.000 1.238 50 A HN 1.016 nan 8.150 nan 0.000 0.507 51 E N -0.364 119.836 120.200 -0.000 0.000 2.265 51 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 51 E C 1.518 178.119 176.600 0.000 0.000 0.996 51 E CA 1.621 58.023 56.400 0.002 0.000 0.832 51 E CB -0.371 29.332 29.700 0.005 0.000 0.756 51 E HN 0.594 nan 8.360 nan 0.000 0.491 52 S N -0.013 115.689 115.700 0.004 0.000 2.515 52 S HA 0.130 4.600 4.470 -0.001 0.000 0.231 52 S C 1.771 176.360 174.600 -0.018 0.000 0.987 52 S CA 0.512 58.714 58.200 0.005 0.000 0.936 52 S CB -0.134 63.084 63.200 0.031 0.000 0.766 52 S HN 0.636 nan 8.310 nan 0.000 0.528 53 G N 0.553 109.329 108.800 -0.040 0.000 2.159 53 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.256 53 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.256 53 G C -0.294 174.543 174.900 -0.105 0.000 0.977 53 G CA 0.265 45.317 45.100 -0.080 0.000 0.652 53 G HN 0.640 nan 8.290 nan 0.000 0.531 54 E N -0.654 119.488 120.200 -0.097 0.000 2.195 54 E HA 0.672 5.021 4.350 -0.001 0.000 0.271 54 E C -0.951 175.511 176.600 -0.229 0.000 0.923 54 E CA -1.086 55.200 56.400 -0.191 0.000 0.790 54 E CB 2.391 31.977 29.700 -0.191 0.000 1.155 54 E HN 0.135 nan 8.360 nan 0.000 0.402 55 L N 2.848 123.875 121.223 -0.327 0.000 2.325 55 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 55 L C -1.388 175.251 176.870 -0.384 0.000 1.004 55 L CA -0.301 54.388 54.840 -0.252 0.000 0.823 55 L CB 0.659 42.619 42.059 -0.166 0.000 1.236 55 L HN 0.566 nan 8.230 nan 0.000 0.415 56 H N 2.599 121.629 119.070 -0.067 0.000 2.710 56 H HA 0.686 5.241 4.556 -0.001 0.000 0.361 56 H C 0.720 176.003 175.328 -0.075 0.000 1.175 56 H CA -0.216 55.787 56.048 -0.074 0.000 1.206 56 H CB 1.772 31.494 29.762 -0.066 0.000 1.750 56 H HN 0.780 nan 8.280 nan 0.000 0.553 57 G N 0.667 109.501 108.800 0.057 0.000 2.221 57 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.265 57 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.265 57 G C 0.764 175.639 174.900 -0.041 0.000 1.041 57 G CA 0.613 45.710 45.100 -0.004 0.000 0.807 57 G HN 0.539 nan 8.290 nan 0.000 0.502 58 L N -1.271 119.915 121.223 -0.062 0.000 2.093 58 L HA 0.171 4.510 4.340 -0.001 0.000 0.208 58 L C 1.780 178.598 176.870 -0.087 0.000 1.085 58 L CA 2.003 56.797 54.840 -0.077 0.000 0.755 58 L CB -0.040 41.973 42.059 -0.078 0.000 0.904 58 L HN 0.506 nan 8.230 nan 0.000 0.435 59 T N -2.456 112.056 114.554 -0.070 0.000 2.671 59 T HA 0.412 4.762 4.350 -0.001 0.000 0.300 59 T C -0.865 173.839 174.700 0.007 0.000 1.238 59 T CA -0.176 61.904 62.100 -0.034 0.000 1.020 59 T CB 1.583 70.524 68.868 0.122 0.000 1.503 59 T HN 0.152 nan 8.240 nan 0.000 0.497 60 T N -0.762 113.843 114.554 0.084 0.000 2.926 60 T HA 0.489 4.838 4.350 -0.001 0.000 0.289 60 T C 0.458 175.286 174.700 0.214 0.000 1.054 60 T CA -0.669 61.493 62.100 0.103 0.000 1.015 60 T CB 1.414 70.327 68.868 0.074 0.000 1.167 60 T HN 0.482 nan 8.240 nan 0.000 0.526 61 D N 0.241 120.752 120.400 0.185 0.000 2.144 61 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 61 D C 1.860 178.263 176.300 0.172 0.000 0.984 61 D CA 1.094 55.223 54.000 0.216 0.000 0.834 61 D CB 0.191 41.048 40.800 0.094 0.000 0.955 61 D HN 0.595 nan 8.370 nan 0.000 0.465 62 E N 0.669 120.942 120.200 0.121 0.000 2.106 62 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 62 E C 1.954 178.685 176.600 0.219 0.000 0.984 62 E CA 0.662 57.134 56.400 0.120 0.000 0.806 62 E CB -0.027 29.719 29.700 0.076 0.000 0.750 62 E HN 0.264 nan 8.360 nan 0.000 0.458 63 K N -0.307 120.253 120.400 0.267 0.000 2.314 63 K HA -0.031 4.288 4.320 -0.001 0.000 0.198 63 K C 0.387 177.367 176.600 0.633 0.000 1.045 63 K CA -0.122 56.372 56.287 0.346 0.000 0.988 63 K CB 0.136 32.761 32.500 0.208 0.000 0.783 63 K HN -0.109 nan 8.250 nan 0.000 0.484 64 F N 3.218 123.423 119.950 0.425 0.000 2.605 64 F HA 0.125 4.652 4.527 0.001 0.000 0.352 64 F C -0.070 175.905 175.800 0.293 0.000 1.236 64 F CA -1.485 56.731 58.000 0.360 0.000 1.267 64 F CB -0.437 38.712 39.000 0.249 0.000 1.632 64 F HN -0.228 nan 8.300 nan 0.000 0.639 65 V N 1.218 121.237 119.914 0.173 0.000 3.336 65 V HA 0.335 4.455 4.120 -0.001 0.000 0.304 65 V C 0.471 176.469 176.094 -0.159 0.000 1.073 65 V CA -1.104 61.217 62.300 0.035 0.000 1.074 65 V CB 0.862 32.749 31.823 0.106 0.000 1.161 65 V HN 0.543 nan 8.190 nan 0.000 0.460 66 E N 0.548 120.649 120.200 -0.165 0.000 2.415 66 E HA 0.470 4.819 4.350 -0.001 0.000 0.263 66 E C 0.119 176.640 176.600 -0.132 0.000 0.995 66 E CA 0.780 57.081 56.400 -0.166 0.000 0.915 66 E CB 0.082 29.707 29.700 -0.126 0.000 0.951 66 E HN 1.270 nan 8.360 nan 0.000 0.449 67 G N 1.645 110.368 108.800 -0.129 0.000 2.315 67 G HA2 0.195 4.155 3.960 -0.001 0.000 0.294 67 G HA3 0.195 4.155 3.960 -0.001 0.000 0.294 67 G C -1.475 173.285 174.900 -0.233 0.000 1.300 67 G CA -0.639 44.318 45.100 -0.239 0.000 0.843 67 G HN 0.438 nan 8.290 nan 0.000 0.527 68 V N 0.881 120.605 119.914 -0.316 0.000 2.383 68 V HA 0.590 4.710 4.120 -0.001 0.000 0.275 68 V C -0.785 175.148 176.094 -0.269 0.000 1.036 68 V CA -0.348 61.830 62.300 -0.203 0.000 0.889 68 V CB 0.409 32.161 31.823 -0.118 0.000 0.985 68 V HN 0.561 nan 8.190 nan 0.000 0.459 69 Y N 3.427 123.522 120.300 -0.342 0.000 2.549 69 Y HA 0.720 5.270 4.550 -0.001 0.000 0.339 69 Y C 0.320 175.981 175.900 -0.398 0.000 1.053 69 Y CA -0.950 56.931 58.100 -0.364 0.000 1.105 69 Y CB 1.879 39.929 38.460 -0.684 0.000 1.258 69 Y HN 0.507 nan 8.280 nan 0.000 0.478 70 R N 1.431 121.856 120.500 -0.124 0.000 2.483 70 R HA 0.688 5.028 4.340 -0.001 0.000 0.303 70 R C -2.390 173.893 176.300 -0.028 0.000 0.987 70 R CA -0.530 55.403 56.100 -0.279 0.000 0.881 70 R CB 1.142 30.851 30.300 -0.984 0.000 1.177 70 R HN 0.563 nan 8.270 nan 0.000 0.451 71 V N 4.269 124.214 119.914 0.052 0.000 2.347 71 V HA 0.293 4.413 4.120 -0.001 0.000 0.280 71 V C -0.150 175.952 176.094 0.012 0.000 1.021 71 V CA -0.527 61.813 62.300 0.066 0.000 0.847 71 V CB 1.286 33.192 31.823 0.139 0.000 0.990 71 V HN 0.753 nan 8.190 nan 0.000 0.444 72 E N 5.396 125.590 120.200 -0.011 0.000 2.145 72 E HA 0.536 4.885 4.350 -0.001 0.000 0.270 72 E C -1.302 175.268 176.600 -0.049 0.000 0.906 72 E CA -0.665 55.702 56.400 -0.055 0.000 0.761 72 E CB 1.298 30.922 29.700 -0.128 0.000 1.116 72 E HN 0.638 nan 8.360 nan 0.000 0.408 73 L N 3.717 124.910 121.223 -0.049 0.000 2.275 73 L HA 0.282 4.622 4.340 -0.001 0.000 0.288 73 L C 0.191 177.054 176.870 -0.013 0.000 1.046 73 L CA -0.835 53.966 54.840 -0.066 0.000 0.805 73 L CB 1.058 43.043 42.059 -0.124 0.000 1.193 73 L HN 0.526 nan 8.230 nan 0.000 0.426 74 D N 1.948 122.344 120.400 -0.007 0.000 2.508 74 D HA 0.011 4.651 4.640 -0.001 0.000 0.224 74 D C 1.361 177.693 176.300 0.053 0.000 1.171 74 D CA -0.104 53.927 54.000 0.053 0.000 1.006 74 D CB 0.746 41.571 40.800 0.042 0.000 1.073 74 D HN 0.683 nan 8.370 nan 0.000 0.513 75 T N 0.135 114.736 114.554 0.077 0.000 2.942 75 T HA -0.127 4.223 4.350 -0.001 0.000 0.265 75 T C 1.814 176.660 174.700 0.243 0.000 1.062 75 T CA 0.694 62.853 62.100 0.098 0.000 1.139 75 T CB 0.050 68.999 68.868 0.135 0.000 0.883 75 T HN 0.268 nan 8.240 nan 0.000 0.468 76 K N 1.165 121.708 120.400 0.237 0.000 2.032 76 K HA -0.110 4.210 4.320 -0.001 0.000 0.209 76 K C 2.586 179.300 176.600 0.190 0.000 1.048 76 K CA 1.645 58.073 56.287 0.235 0.000 0.927 76 K CB -0.400 32.187 32.500 0.144 0.000 0.712 76 K HN 0.319 nan 8.250 nan 0.000 0.441 77 S N -0.053 115.725 115.700 0.130 0.000 2.370 77 S HA -0.189 4.281 4.470 -0.001 0.000 0.226 77 S C 1.606 176.245 174.600 0.065 0.000 1.033 77 S CA 1.414 59.666 58.200 0.086 0.000 1.011 77 S CB -0.511 62.728 63.200 0.066 0.000 0.852 77 S HN 0.434 nan 8.310 nan 0.000 0.457 78 Y N 0.840 121.086 120.300 -0.089 0.000 2.097 78 Y HA -0.222 4.327 4.550 -0.001 0.000 0.282 78 Y C 1.913 177.682 175.900 -0.218 0.000 1.152 78 Y CA 1.468 59.430 58.100 -0.229 0.000 1.136 78 Y CB -0.645 37.567 38.460 -0.414 0.000 0.975 78 Y HN 0.296 nan 8.280 nan 0.000 0.498 79 W N 0.713 122.023 121.300 0.016 0.000 2.358 79 W HA -0.132 4.528 4.660 -0.001 0.000 0.303 79 W C 2.417 178.887 176.519 -0.083 0.000 1.208 79 W CA 1.328 58.637 57.345 -0.060 0.000 1.274 79 W CB -0.212 29.280 29.460 0.054 0.000 1.138 79 W HN -0.100 nan 8.180 nan 0.000 0.515 80 K N -0.477 120.027 120.400 0.174 0.000 2.211 80 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 80 K C 1.725 178.340 176.600 0.025 0.000 1.050 80 K CA 1.554 57.897 56.287 0.093 0.000 0.945 80 K CB -0.402 32.145 32.500 0.079 0.000 0.732 80 K HN 0.060 nan 8.250 nan 0.000 0.451 81 T N 1.466 116.001 114.554 -0.032 0.000 2.962 81 T HA -0.015 4.335 4.350 -0.001 0.000 0.270 81 T C 1.400 176.048 174.700 -0.087 0.000 1.088 81 T CA 0.773 62.832 62.100 -0.069 0.000 1.127 81 T CB 0.057 68.860 68.868 -0.108 0.000 0.883 81 T HN 0.135 nan 8.240 nan 0.000 0.493 82 L N 0.514 121.675 121.223 -0.103 0.000 2.629 82 L HA 0.327 4.667 4.340 -0.001 0.000 0.230 82 L C 1.724 178.611 176.870 0.029 0.000 1.151 82 L CA -0.020 54.784 54.840 -0.059 0.000 0.924 82 L CB -0.370 41.634 42.059 -0.092 0.000 1.137 82 L HN 0.408 nan 8.230 nan 0.000 0.457 83 G N 1.042 109.863 108.800 0.034 0.000 2.153 83 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.252 83 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.252 83 G C 0.116 175.056 174.900 0.067 0.000 0.994 83 G CA 0.026 45.153 45.100 0.044 0.000 0.698 83 G HN 0.342 nan 8.290 nan 0.000 0.521 84 I N 1.477 122.112 120.570 0.109 0.000 2.404 84 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 84 I C 0.544 176.716 176.117 0.092 0.000 0.992 84 I CA -0.668 60.694 61.300 0.103 0.000 1.149 84 I CB 2.053 40.140 38.000 0.146 0.000 1.315 84 I HN 0.235 nan 8.210 nan 0.000 0.446 85 S N 7.135 122.856 115.700 0.035 0.000 2.399 85 S HA 0.512 4.982 4.470 -0.001 0.000 0.301 85 S C -2.215 172.335 174.600 -0.083 0.000 1.093 85 S CA -1.136 57.070 58.200 0.009 0.000 1.077 85 S CB 0.430 63.639 63.200 0.014 0.000 0.980 85 S HN 0.385 nan 8.310 nan 0.000 0.494 86 P HA 0.350 nan 4.420 nan 0.000 0.283 86 P C 0.336 177.426 177.300 -0.351 0.000 1.278 86 P CA -0.875 62.050 63.100 -0.291 0.000 0.834 86 P CB 0.766 32.413 31.700 -0.088 0.000 1.150 87 F N 0.598 120.118 119.950 -0.717 0.000 2.098 87 F HA -0.003 4.523 4.527 -0.001 0.000 0.294 87 F C 0.944 176.478 175.800 -0.444 0.000 1.107 87 F CA 1.119 58.691 58.000 -0.715 0.000 1.234 87 F CB -0.711 37.713 39.000 -0.961 0.000 1.002 87 F HN 0.296 nan 8.300 nan 0.000 0.472 88 H N 0.477 119.463 119.070 -0.140 0.000 2.511 88 H HA 0.153 4.709 4.556 -0.001 0.000 0.346 88 H C 1.276 176.478 175.328 -0.210 0.000 1.128 88 H CA -0.138 55.800 56.048 -0.183 0.000 1.342 88 H CB 0.706 30.512 29.762 0.074 0.000 1.470 88 H HN 0.066 nan 8.280 nan 0.000 0.546 89 E N 1.749 121.804 120.200 -0.241 0.000 2.106 89 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 89 E C -0.161 176.440 176.600 0.002 0.000 0.984 89 E CA 1.105 57.390 56.400 -0.192 0.000 0.806 89 E CB 0.150 29.638 29.700 -0.353 0.000 0.750 89 E HN 0.525 nan 8.360 nan 0.000 0.458 90 F N -2.512 117.473 119.950 0.058 0.000 2.926 90 F HA 0.662 5.188 4.527 -0.001 0.000 0.321 90 F C -1.551 174.180 175.800 -0.115 0.000 1.168 90 F CA -1.698 56.293 58.000 -0.014 0.000 0.890 90 F CB 0.902 39.886 39.000 -0.028 0.000 1.357 90 F HN -0.227 nan 8.300 nan 0.000 0.468 91 A N 1.246 124.095 122.820 0.048 0.000 2.311 91 A HA 0.676 4.996 4.320 -0.001 0.000 0.306 91 A C -1.594 175.996 177.584 0.009 0.000 1.189 91 A CA -0.508 51.354 52.037 -0.291 0.000 0.791 91 A CB 0.455 18.837 19.000 -1.030 0.000 1.172 91 A HN 0.633 nan 8.150 nan 0.000 0.481 92 D N 0.775 121.277 120.400 0.170 0.000 2.253 92 D HA 0.569 5.209 4.640 -0.001 0.000 0.249 92 D C -0.515 175.851 176.300 0.110 0.000 1.049 92 D CA 0.050 54.116 54.000 0.110 0.000 0.929 92 D CB 1.927 42.805 40.800 0.131 0.000 1.176 92 D HN 0.202 nan 8.370 nan 0.000 0.437 93 V N 1.538 121.514 119.914 0.104 0.000 2.524 93 V HA 0.353 4.473 4.120 -0.001 0.000 0.297 93 V C -0.376 175.868 176.094 0.251 0.000 1.035 93 V CA -0.813 61.597 62.300 0.183 0.000 0.867 93 V CB 1.909 33.836 31.823 0.173 0.000 1.004 93 V HN 0.253 nan 8.190 nan 0.000 0.426 94 V N 6.247 126.312 119.914 0.251 0.000 2.448 94 V HA 0.772 4.892 4.120 -0.001 0.000 0.295 94 V C -0.637 175.658 176.094 0.334 0.000 1.025 94 V CA -0.546 61.875 62.300 0.203 0.000 0.859 94 V CB 1.361 33.261 31.823 0.129 0.000 0.988 94 V HN 0.851 nan 8.190 nan 0.000 0.431 95 F N 0.821 120.839 119.950 0.114 0.000 2.665 95 F HA 0.689 5.216 4.527 -0.001 0.000 0.308 95 F C -0.368 175.486 175.800 0.089 0.000 1.112 95 F CA -0.884 57.168 58.000 0.087 0.000 0.972 95 F CB 1.028 40.058 39.000 0.049 0.000 1.295 95 F HN 0.263 nan 8.300 nan 0.000 0.440 96 T N 2.457 117.112 114.554 0.167 0.000 2.851 96 T HA 0.646 4.996 4.350 -0.001 0.000 0.298 96 T C -0.030 174.754 174.700 0.140 0.000 0.977 96 T CA 0.202 62.346 62.100 0.073 0.000 1.126 96 T CB 0.895 69.803 68.868 0.068 0.000 0.916 96 T HN 0.927 nan 8.240 nan 0.000 0.529 97 A N 3.553 126.370 122.820 -0.006 0.000 2.350 97 A HA 0.657 4.976 4.320 -0.001 0.000 0.324 97 A C 0.544 178.057 177.584 -0.119 0.000 1.118 97 A CA -0.908 51.045 52.037 -0.139 0.000 0.783 97 A CB 0.443 19.089 19.000 -0.589 0.000 1.236 97 A HN 0.833 nan 8.150 nan 0.000 0.457 98 N N 0.791 119.524 118.700 0.054 0.000 2.725 98 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 98 N C 0.178 175.641 175.510 -0.078 0.000 1.103 98 N CA 1.503 54.511 53.050 -0.069 0.000 0.707 98 N CB -1.099 37.160 38.487 -0.379 0.000 1.043 98 N HN 0.969 nan 8.380 nan 0.000 0.553 99 D N -0.961 119.439 120.400 0.000 0.000 2.371 99 D HA -0.016 4.623 4.640 -0.001 0.000 0.221 99 D C 0.833 177.130 176.300 -0.006 0.000 0.986 99 D CA 1.054 55.049 54.000 -0.009 0.000 0.899 99 D CB 0.023 40.834 40.800 0.019 0.000 0.902 99 D HN 0.323 nan 8.370 nan 0.000 0.530 100 S N -1.799 113.902 115.700 0.001 0.000 3.041 100 S HA 0.580 5.049 4.470 -0.001 0.000 0.250 100 S C 0.316 174.918 174.600 0.003 0.000 0.898 100 S CA -0.454 57.748 58.200 0.003 0.000 1.100 100 S CB 0.400 63.607 63.200 0.013 0.000 1.149 100 S HN 0.686 nan 8.310 nan 0.000 0.540 101 G N 1.100 109.893 108.800 -0.012 0.000 2.402 101 G HA2 0.115 4.074 3.960 -0.001 0.000 0.666 101 G HA3 0.115 4.074 3.960 -0.001 0.000 0.666 101 G C -1.191 173.710 174.900 0.001 0.000 1.402 101 G CA -1.089 44.018 45.100 0.012 0.000 0.920 101 G HN 0.351 nan 8.290 nan 0.000 0.651 102 H N 1.848 120.932 119.070 0.024 0.000 2.929 102 H HA 0.273 4.829 4.556 -0.000 0.000 0.317 102 H C 0.729 176.053 175.328 -0.006 0.000 1.031 102 H CA 0.436 56.514 56.048 0.049 0.000 1.466 102 H CB 0.691 30.488 29.762 0.057 0.000 1.482 102 H HN 0.326 nan 8.280 nan 0.000 0.561 103 R N 1.892 122.467 120.500 0.125 0.000 2.919 103 R HA 0.320 4.660 4.340 -0.001 0.000 0.260 103 R C -0.407 175.897 176.300 0.007 0.000 1.067 103 R CA -1.005 55.030 56.100 -0.107 0.000 1.003 103 R CB 1.230 31.314 30.300 -0.361 0.000 1.192 103 R HN 0.636 nan 8.270 nan 0.000 0.488 104 H N 0.683 119.665 119.070 -0.146 0.000 2.458 104 H HA 0.404 4.960 4.556 -0.000 0.000 0.330 104 H C -0.646 174.517 175.328 -0.274 0.000 1.111 104 H CA -0.224 55.793 56.048 -0.052 0.000 1.245 104 H CB 0.830 30.583 29.762 -0.016 0.000 1.456 104 H HN 0.341 nan 8.280 nan 0.000 0.488 105 Y N 0.313 120.705 120.300 0.153 0.000 2.376 105 Y HA 0.317 4.866 4.550 -0.001 0.000 0.340 105 Y C 0.290 176.157 175.900 -0.055 0.000 0.965 105 Y CA -0.636 57.478 58.100 0.023 0.000 1.078 105 Y CB 1.896 40.363 38.460 0.013 0.000 1.193 105 Y HN 0.414 nan 8.280 nan 0.000 0.452 106 T N 5.100 119.684 114.554 0.051 0.000 2.786 106 T HA 0.468 4.818 4.350 -0.001 0.000 0.283 106 T C -0.512 174.161 174.700 -0.046 0.000 0.992 106 T CA -0.541 61.549 62.100 -0.016 0.000 0.954 106 T CB 0.373 69.225 68.868 -0.027 0.000 0.934 106 T HN 0.259 nan 8.240 nan 0.000 0.440 107 I N 3.477 124.003 120.570 -0.074 0.000 2.304 107 I HA 0.535 4.704 4.170 -0.001 0.000 0.291 107 I C 0.535 176.611 176.117 -0.067 0.000 1.018 107 I CA -0.849 60.399 61.300 -0.087 0.000 1.260 107 I CB 0.268 38.217 38.000 -0.085 0.000 1.390 107 I HN 0.642 nan 8.210 nan 0.000 0.475 108 A N 5.703 128.493 122.820 -0.049 0.000 2.337 108 A HA 0.936 5.255 4.320 -0.001 0.000 0.329 108 A C -0.381 177.191 177.584 -0.020 0.000 1.146 108 A CA -0.494 51.519 52.037 -0.041 0.000 0.800 108 A CB 1.494 20.477 19.000 -0.029 0.000 1.220 108 A HN 0.818 nan 8.150 nan 0.000 0.472 109 A N 1.244 124.048 122.820 -0.027 0.000 2.422 109 A HA 0.672 4.992 4.320 -0.001 0.000 0.302 109 A C -1.510 176.079 177.584 0.009 0.000 1.041 109 A CA -0.393 51.645 52.037 0.001 0.000 0.708 109 A CB 1.286 20.262 19.000 -0.040 0.000 1.257 109 A HN 1.561 nan 8.150 nan 0.000 0.414 110 L N 2.966 124.231 121.223 0.070 0.000 2.319 110 L HA 0.688 5.027 4.340 -0.001 0.000 0.281 110 L C -1.320 175.653 176.870 0.171 0.000 1.005 110 L CA -0.256 54.638 54.840 0.090 0.000 0.828 110 L CB 1.012 43.122 42.059 0.086 0.000 1.227 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.397 125.738 121.223 0.197 0.000 2.307 111 L HA 0.683 5.022 4.340 -0.001 0.000 0.284 111 L C -0.116 177.098 176.870 0.573 0.000 1.023 111 L CA -0.359 54.706 54.840 0.376 0.000 0.810 111 L CB 1.704 43.936 42.059 0.287 0.000 1.231 111 L HN 0.613 nan 8.230 nan 0.000 0.423 112 S N 2.167 118.176 115.700 0.514 0.000 2.599 112 S HA 0.458 4.928 4.470 -0.001 0.000 0.294 112 S C -2.025 172.543 174.600 -0.054 0.000 1.094 112 S CA -1.043 57.323 58.200 0.277 0.000 0.931 112 S CB 2.366 65.659 63.200 0.156 0.000 1.093 112 S HN 0.362 nan 8.310 nan 0.000 0.488 113 P HA -0.072 nan 4.420 nan 0.000 0.216 113 P C 0.077 177.203 177.300 -0.289 0.000 1.150 113 P CA 1.441 64.045 63.100 -0.827 0.000 0.843 113 P CB 0.040 31.371 31.700 -0.615 0.000 0.787 114 Y N -2.125 118.125 120.300 -0.083 0.000 2.584 114 Y HA 0.450 5.000 4.550 -0.001 0.000 0.254 114 Y C 0.701 176.663 175.900 0.102 0.000 1.177 114 Y CA -0.081 58.009 58.100 -0.016 0.000 1.216 114 Y CB 0.644 39.013 38.460 -0.151 0.000 1.172 114 Y HN -0.171 nan 8.280 nan 0.000 0.529 115 S N 0.012 115.907 115.700 0.325 0.000 2.537 115 S HA 0.637 5.106 4.470 -0.001 0.000 0.271 115 S C -1.808 172.960 174.600 0.281 0.000 1.148 115 S CA -0.529 57.815 58.200 0.240 0.000 0.868 115 S CB 0.782 64.047 63.200 0.108 0.000 1.115 115 S HN 0.193 nan 8.310 nan 0.000 0.461 116 Y N 0.012 120.353 120.300 0.069 0.000 2.571 116 Y HA 0.834 5.384 4.550 -0.001 0.000 0.341 116 Y C -0.616 175.296 175.900 0.020 0.000 1.076 116 Y CA -0.931 57.193 58.100 0.040 0.000 1.029 116 Y CB 1.142 39.599 38.460 -0.004 0.000 1.308 116 Y HN 0.535 nan 8.280 nan 0.000 0.461 117 S N 1.145 116.959 115.700 0.190 0.000 2.503 117 S HA 0.763 5.232 4.470 -0.001 0.000 0.301 117 S C -1.176 173.529 174.600 0.175 0.000 1.087 117 S CA -0.226 58.040 58.200 0.109 0.000 1.042 117 S CB 1.694 64.933 63.200 0.064 0.000 1.043 117 S HN 1.024 nan 8.310 nan 0.000 0.489 118 T N 2.445 117.080 114.554 0.136 0.000 2.912 118 T HA 0.717 5.066 4.350 -0.001 0.000 0.299 118 T C -1.359 173.372 174.700 0.052 0.000 1.052 118 T CA -0.250 61.913 62.100 0.104 0.000 0.996 118 T CB 1.524 70.476 68.868 0.140 0.000 1.070 118 T HN 0.669 nan 8.240 nan 0.000 0.465 119 T N 2.620 117.187 114.554 0.021 0.000 2.909 119 T HA 0.776 5.126 4.350 -0.001 0.000 0.299 119 T C -0.969 173.716 174.700 -0.025 0.000 1.073 119 T CA -0.690 61.412 62.100 0.003 0.000 0.999 119 T CB 1.652 70.522 68.868 0.004 0.000 1.098 119 T HN 0.874 nan 8.240 nan 0.000 0.477 120 A N 1.866 124.666 122.820 -0.034 0.000 2.318 120 A HA 0.768 5.088 4.320 -0.001 0.000 0.324 120 A C -0.619 176.947 177.584 -0.030 0.000 1.170 120 A CA -0.644 51.359 52.037 -0.057 0.000 0.810 120 A CB 0.802 19.747 19.000 -0.092 0.000 1.198 120 A HN 0.677 nan 8.150 nan 0.000 0.484 121 V N 3.449 123.345 119.914 -0.029 0.000 2.357 121 V HA 0.415 4.534 4.120 -0.001 0.000 0.284 121 V C -0.346 175.714 176.094 -0.057 0.000 1.018 121 V CA -0.450 61.832 62.300 -0.031 0.000 0.841 121 V CB 1.152 32.962 31.823 -0.023 0.000 0.991 121 V HN 0.618 nan 8.190 nan 0.000 0.437 122 V N 4.655 124.514 119.914 -0.092 0.000 2.417 122 V HA 0.724 4.844 4.120 -0.001 0.000 0.291 122 V C 0.137 176.127 176.094 -0.173 0.000 1.024 122 V CA -0.264 61.903 62.300 -0.222 0.000 0.861 122 V CB 1.936 33.621 31.823 -0.230 0.000 0.985 122 V HN 0.997 nan 8.190 nan 0.000 0.436 123 S N 3.371 118.955 115.700 -0.193 0.000 2.599 123 S HA 0.616 5.086 4.470 -0.001 0.000 0.287 123 S C -0.616 173.887 174.600 -0.163 0.000 1.105 123 S CA -0.872 57.258 58.200 -0.117 0.000 0.899 123 S CB 2.142 65.320 63.200 -0.036 0.000 1.100 123 S HN 0.569 nan 8.310 nan 0.000 0.482 124 N N 0.000 118.625 118.700 -0.126 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 124 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 124 N CB 0.000 38.440 38.487 -0.079 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667