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 1ict_1_H DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.999 174.990 0.015 0.000 1.270 10 C CA 0.000 59.066 59.018 0.080 0.000 1.963 10 C CB 0.000 27.853 27.740 0.188 0.000 2.134 11 P HA 0.001 nan 4.420 nan 0.000 0.242 11 P C 0.016 177.186 177.300 -0.217 0.000 1.198 11 P CA 0.804 63.782 63.100 -0.204 0.000 0.756 11 P CB 0.400 31.854 31.700 -0.410 0.000 0.911 12 L N -0.637 120.564 121.223 -0.036 0.000 2.367 12 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 12 L C -0.825 176.061 176.870 0.028 0.000 1.473 12 L CA -0.478 54.391 54.840 0.047 0.000 0.807 12 L CB 0.804 42.983 42.059 0.199 0.000 0.968 12 L HN -0.200 nan 8.230 nan 0.000 0.520 13 M N 1.955 121.531 119.600 -0.039 0.000 2.249 13 M HA 0.557 5.037 4.480 -0.000 0.000 0.351 13 M C -1.016 175.220 176.300 -0.107 0.000 1.180 13 M CA -0.240 54.967 55.300 -0.154 0.000 1.127 13 M CB 1.581 34.058 32.600 -0.205 0.000 1.546 13 M HN 0.148 nan 8.290 nan 0.000 0.461 14 V N 5.171 125.007 119.914 -0.130 0.000 2.488 14 V HA 0.363 4.483 4.120 -0.000 0.000 0.293 14 V C -0.347 175.692 176.094 -0.092 0.000 1.027 14 V CA -0.971 61.281 62.300 -0.080 0.000 0.862 14 V CB 1.941 33.738 31.823 -0.044 0.000 1.008 14 V HN 0.829 nan 8.190 nan 0.000 0.428 15 K N 3.692 124.046 120.400 -0.077 0.000 2.098 15 K HA 0.845 5.165 4.320 -0.000 0.000 0.258 15 K C -1.403 175.161 176.600 -0.061 0.000 0.973 15 K CA -0.465 55.782 56.287 -0.068 0.000 0.898 15 K CB 1.945 34.411 32.500 -0.055 0.000 1.057 15 K HN 0.428 nan 8.250 nan 0.000 0.447 16 V N 5.276 125.147 119.914 -0.071 0.000 2.567 16 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 16 V C -0.660 175.373 176.094 -0.101 0.000 1.047 16 V CA -0.829 61.414 62.300 -0.096 0.000 0.880 16 V CB 1.304 33.041 31.823 -0.144 0.000 1.009 16 V HN 0.715 nan 8.190 nan 0.000 0.429 17 L N 2.608 123.788 121.223 -0.073 0.000 2.331 17 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 17 L C -0.676 176.166 176.870 -0.047 0.000 1.015 17 L CA -0.684 54.130 54.840 -0.044 0.000 0.807 17 L CB 1.793 43.855 42.059 0.003 0.000 1.293 17 L HN 0.570 nan 8.230 nan 0.000 0.451 18 D N -0.015 120.397 120.400 0.020 0.000 2.471 18 D HA 0.412 5.052 4.640 -0.000 0.000 0.245 18 D C 0.101 176.514 176.300 0.188 0.000 1.116 18 D CA -0.476 53.595 54.000 0.118 0.000 0.853 18 D CB 2.055 42.938 40.800 0.139 0.000 1.123 18 D HN 0.554 nan 8.370 nan 0.000 0.540 19 A N 2.957 125.923 122.820 0.244 0.000 2.238 19 A HA 0.169 4.489 4.320 -0.000 0.000 0.208 19 A C 1.346 179.048 177.584 0.198 0.000 1.177 19 A CA 0.340 52.489 52.037 0.186 0.000 0.804 19 A CB 0.126 19.218 19.000 0.154 0.000 0.823 19 A HN 0.449 nan 8.150 nan 0.000 0.482 20 V N -1.025 119.066 119.914 0.295 0.000 2.908 20 V HA 0.041 4.161 4.120 -0.000 0.000 0.240 20 V C 1.969 178.185 176.094 0.204 0.000 1.117 20 V CA 0.962 63.413 62.300 0.252 0.000 1.133 20 V CB -0.379 31.655 31.823 0.352 0.000 0.857 20 V HN 0.488 nan 8.190 nan 0.000 0.478 21 R N 0.716 121.349 120.500 0.222 0.000 2.393 21 R HA 0.326 4.666 4.340 -0.000 0.000 0.244 21 R C 1.158 177.525 176.300 0.111 0.000 0.920 21 R CA 0.508 56.697 56.100 0.149 0.000 1.076 21 R CB 0.425 30.809 30.300 0.141 0.000 1.119 21 R HN 0.481 nan 8.270 nan 0.000 0.524 22 G N 2.424 111.293 108.800 0.116 0.000 2.334 22 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.279 22 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.279 22 G C -0.140 174.801 174.900 0.067 0.000 0.918 22 G CA 0.830 45.981 45.100 0.084 0.000 1.314 22 G HN 0.461 nan 8.290 nan 0.000 0.463 23 S N -0.655 115.086 115.700 0.070 0.000 2.655 23 S HA 0.798 5.268 4.470 -0.000 0.000 0.266 23 S C -3.362 171.264 174.600 0.043 0.000 1.149 23 S CA -1.173 57.058 58.200 0.052 0.000 0.818 23 S CB 2.023 65.255 63.200 0.054 0.000 1.130 23 S HN 0.180 nan 8.310 nan 0.000 0.476 24 P HA 0.516 nan 4.420 nan 0.000 0.274 24 P C -1.178 176.130 177.300 0.014 0.000 1.246 24 P CA -0.328 62.776 63.100 0.007 0.000 0.795 24 P CB 0.412 32.116 31.700 0.007 0.000 1.006 25 A N 2.769 125.557 122.820 -0.054 0.000 2.478 25 A HA 0.397 4.717 4.320 -0.000 0.000 0.327 25 A C -0.068 177.524 177.584 0.013 0.000 1.431 25 A CA -0.429 51.551 52.037 -0.095 0.000 1.014 25 A CB -1.038 17.660 19.000 -0.502 0.000 1.143 25 A HN 0.429 nan 8.150 nan 0.000 0.532 26 I N 2.483 123.127 120.570 0.124 0.000 2.371 26 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 26 I C 0.199 176.361 176.117 0.075 0.000 1.028 26 I CA -0.142 61.198 61.300 0.066 0.000 1.345 26 I CB 0.463 38.487 38.000 0.041 0.000 1.407 26 I HN 0.712 nan 8.210 nan 0.000 0.501 27 N N 2.700 121.418 118.700 0.031 0.000 2.869 27 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 27 N C -0.676 174.852 175.510 0.030 0.000 1.104 27 N CA 0.321 53.383 53.050 0.021 0.000 0.760 27 N CB -1.299 37.196 38.487 0.013 0.000 1.108 27 N HN 0.310 nan 8.380 nan 0.000 0.555 28 V N 0.859 120.782 119.914 0.014 0.000 2.427 28 V HA 0.495 4.615 4.120 -0.000 0.000 0.268 28 V C 1.266 177.332 176.094 -0.046 0.000 1.046 28 V CA -0.488 61.803 62.300 -0.014 0.000 0.970 28 V CB 1.019 32.772 31.823 -0.117 0.000 1.001 28 V HN 0.388 nan 8.190 nan 0.000 0.476 29 A N 5.631 128.433 122.820 -0.031 0.000 2.462 29 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 29 A C -0.222 177.283 177.584 -0.131 0.000 1.076 29 A CA -0.038 51.950 52.037 -0.083 0.000 0.773 29 A CB 0.359 19.353 19.000 -0.010 0.000 1.010 29 A HN 0.711 nan 8.150 nan 0.000 0.493 30 V N 4.416 124.167 119.914 -0.271 0.000 2.638 30 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 30 V C -0.754 175.053 176.094 -0.479 0.000 1.052 30 V CA -0.588 61.563 62.300 -0.248 0.000 0.885 30 V CB 1.755 33.486 31.823 -0.154 0.000 0.999 30 V HN 0.952 nan 8.190 nan 0.000 0.424 31 H N 3.268 122.227 119.070 -0.184 0.000 2.646 31 H HA 0.547 5.103 4.556 0.000 0.000 0.328 31 H C -0.919 174.051 175.328 -0.598 0.000 0.998 31 H CA -0.372 55.438 56.048 -0.396 0.000 1.225 31 H CB 2.258 31.806 29.762 -0.357 0.000 1.457 31 H HN 0.408 nan 8.280 nan 0.000 0.505 32 V N 4.680 124.289 119.914 -0.508 0.000 2.472 32 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 32 V C -0.353 175.389 176.094 -0.586 0.000 1.037 32 V CA -0.545 61.534 62.300 -0.368 0.000 0.908 32 V CB 0.961 32.753 31.823 -0.052 0.000 0.985 32 V HN 0.498 nan 8.190 nan 0.000 0.454 33 F N 2.945 122.888 119.950 -0.011 0.000 2.579 33 F HA 0.546 5.073 4.527 -0.000 0.000 0.325 33 F C 0.183 175.993 175.800 0.017 0.000 1.162 33 F CA -0.612 57.420 58.000 0.054 0.000 0.946 33 F CB 1.567 40.620 39.000 0.090 0.000 1.211 33 F HN 0.351 nan 8.300 nan 0.000 0.447 34 R N 2.774 123.269 120.500 -0.010 0.000 2.459 34 R HA 0.302 4.642 4.340 -0.000 0.000 0.281 34 R C -0.372 175.857 176.300 -0.118 0.000 1.050 34 R CA -0.705 55.143 56.100 -0.419 0.000 1.055 34 R CB 1.139 31.053 30.300 -0.643 0.000 1.045 34 R HN 0.699 nan 8.270 nan 0.000 0.495 35 K N 2.834 123.033 120.400 -0.335 0.000 2.284 35 K HA 0.213 4.533 4.320 -0.000 0.000 0.287 35 K C -0.516 175.877 176.600 -0.345 0.000 1.081 35 K CA -0.282 55.669 56.287 -0.559 0.000 0.910 35 K CB 0.926 32.858 32.500 -0.947 0.000 1.088 35 K HN 0.664 nan 8.250 nan 0.000 0.478 36 A N 3.535 126.204 122.820 -0.252 0.000 2.366 36 A HA 0.284 4.604 4.320 -0.000 0.000 0.250 36 A C 1.280 178.758 177.584 -0.175 0.000 1.099 36 A CA 0.610 52.548 52.037 -0.166 0.000 0.794 36 A CB 0.143 19.077 19.000 -0.110 0.000 1.056 36 A HN 0.962 nan 8.150 nan 0.000 0.499 37 A N 0.223 122.971 122.820 -0.121 0.000 1.978 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 37 A C 1.389 178.907 177.584 -0.110 0.000 1.170 37 A CA 2.041 54.014 52.037 -0.105 0.000 0.636 37 A CB -0.838 18.119 19.000 -0.071 0.000 0.810 37 A HN 0.935 nan 8.150 nan 0.000 0.448 38 D N -1.089 119.246 120.400 -0.107 0.000 2.390 38 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 38 D C 0.230 176.454 176.300 -0.128 0.000 1.040 38 D CA 0.797 54.738 54.000 -0.099 0.000 0.923 38 D CB -0.819 39.933 40.800 -0.079 0.000 0.886 38 D HN 0.488 nan 8.370 nan 0.000 0.532 39 D N -1.665 118.627 120.400 -0.179 0.000 2.775 39 D HA -0.145 4.495 4.640 -0.000 0.000 0.235 39 D C -1.171 174.965 176.300 -0.272 0.000 1.120 39 D CA 1.208 55.070 54.000 -0.230 0.000 0.708 39 D CB -1.233 39.474 40.800 -0.156 0.000 1.084 39 D HN 0.301 nan 8.370 nan 0.000 0.434 40 T N -0.165 114.205 114.554 -0.307 0.000 2.952 40 T HA 0.402 4.752 4.350 -0.000 0.000 0.305 40 T C -0.555 173.971 174.700 -0.290 0.000 1.064 40 T CA -0.691 61.251 62.100 -0.263 0.000 1.008 40 T CB 0.675 69.470 68.868 -0.122 0.000 1.078 40 T HN 0.161 nan 8.240 nan 0.000 0.459 41 W N 2.733 123.954 121.300 -0.132 0.000 2.529 41 W HA 0.348 5.008 4.660 -0.000 0.000 0.319 41 W C 0.916 177.363 176.519 -0.121 0.000 1.362 41 W CA -0.273 56.980 57.345 -0.154 0.000 1.348 41 W CB 0.237 29.526 29.460 -0.285 0.000 1.403 41 W HN 0.626 nan 8.180 nan 0.000 0.519 42 E N 6.511 126.830 120.200 0.198 0.000 2.202 42 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 42 E C -2.027 174.810 176.600 0.395 0.000 0.951 42 E CA -2.527 53.989 56.400 0.194 0.000 0.813 42 E CB 1.665 31.413 29.700 0.079 0.000 1.151 42 E HN 0.006 nan 8.360 nan 0.000 0.398 43 P HA -0.002 nan 4.420 nan 0.000 0.271 43 P C -0.603 176.817 177.300 0.200 0.000 1.233 43 P CA 0.276 63.582 63.100 0.343 0.000 0.789 43 P CB 0.614 32.445 31.700 0.217 0.000 0.951 44 F N 0.056 119.954 119.950 -0.086 0.000 2.665 44 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 44 F C -0.363 175.389 175.800 -0.080 0.000 0.848 44 F CA 0.590 58.530 58.000 -0.099 0.000 1.071 44 F CB 0.662 39.568 39.000 -0.158 0.000 0.906 44 F HN 0.556 nan 8.300 nan 0.000 0.654 45 A N -0.164 122.700 122.820 0.074 0.000 2.549 45 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 45 A C -1.103 176.443 177.584 -0.063 0.000 1.034 45 A CA -0.004 52.040 52.037 0.011 0.000 0.655 45 A CB 0.666 19.744 19.000 0.131 0.000 1.299 45 A HN 0.084 nan 8.150 nan 0.000 0.427 46 S N -1.481 114.170 115.700 -0.082 0.000 2.819 46 S HA 1.019 5.489 4.470 -0.000 0.000 0.299 46 S C -0.092 174.422 174.600 -0.143 0.000 1.192 46 S CA 0.068 58.159 58.200 -0.182 0.000 0.847 46 S CB 1.808 64.901 63.200 -0.177 0.000 1.224 46 S HN 2.652 nan 8.310 nan 0.000 0.537 47 G N 0.563 109.244 108.800 -0.198 0.000 2.333 47 G HA2 0.292 4.252 3.960 -0.000 0.000 0.330 47 G HA3 0.292 4.252 3.960 -0.000 0.000 0.330 47 G C -2.307 172.512 174.900 -0.135 0.000 1.465 47 G CA -0.971 44.057 45.100 -0.120 0.000 0.996 47 G HN 0.540 nan 8.290 nan 0.000 0.655 48 K N -0.143 120.208 120.400 -0.081 0.000 2.221 48 K HA 0.730 5.050 4.320 -0.000 0.000 0.243 48 K C 0.436 177.010 176.600 -0.043 0.000 0.968 48 K CA -0.533 55.714 56.287 -0.067 0.000 0.846 48 K CB 1.689 34.164 32.500 -0.043 0.000 1.141 48 K HN 0.783 nan 8.250 nan 0.000 0.434 49 T N -0.971 113.559 114.554 -0.040 0.000 2.884 49 T HA 0.091 4.441 4.350 -0.000 0.000 0.298 49 T C 0.898 175.593 174.700 -0.010 0.000 0.998 49 T CA -0.780 61.302 62.100 -0.030 0.000 1.124 49 T CB 0.931 69.771 68.868 -0.046 0.000 0.931 49 T HN 0.630 nan 8.240 nan 0.000 0.531 50 S N 2.604 118.306 115.700 0.003 0.000 2.534 50 S HA 0.062 4.532 4.470 -0.000 0.000 0.241 50 S C 1.145 175.752 174.600 0.011 0.000 1.334 50 S CA -0.477 57.731 58.200 0.013 0.000 0.978 50 S CB -0.001 63.218 63.200 0.031 0.000 0.925 50 S HN 0.773 nan 8.310 nan 0.000 0.522 51 E N 0.314 120.523 120.200 0.015 0.000 2.318 51 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 51 E C 2.019 178.628 176.600 0.015 0.000 0.998 51 E CA 0.547 56.955 56.400 0.014 0.000 0.859 51 E CB -0.259 29.449 29.700 0.012 0.000 0.812 51 E HN 0.553 nan 8.360 nan 0.000 0.492 52 S N -0.221 115.489 115.700 0.018 0.000 2.607 52 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 52 S C 1.407 176.010 174.600 0.006 0.000 0.969 52 S CA 0.654 58.865 58.200 0.018 0.000 0.927 52 S CB 0.298 63.517 63.200 0.032 0.000 0.772 52 S HN 0.493 nan 8.310 nan 0.000 0.533 53 G N 2.119 110.917 108.800 -0.003 0.000 2.143 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 53 G C -0.339 174.538 174.900 -0.039 0.000 0.981 53 G CA 0.255 45.340 45.100 -0.025 0.000 0.665 53 G HN 0.636 nan 8.290 nan 0.000 0.528 54 E N -0.618 119.565 120.200 -0.028 0.000 2.272 54 E HA 0.715 5.065 4.350 -0.000 0.000 0.269 54 E C -0.352 176.224 176.600 -0.040 0.000 0.877 54 E CA -1.264 55.102 56.400 -0.057 0.000 0.755 54 E CB 2.417 32.069 29.700 -0.081 0.000 1.192 54 E HN 0.297 nan 8.360 nan 0.000 0.422 55 L N 3.060 124.242 121.223 -0.067 0.000 2.292 55 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 55 L C -1.181 175.671 176.870 -0.031 0.000 1.065 55 L CA -0.548 54.275 54.840 -0.030 0.000 0.806 55 L CB 0.684 42.718 42.059 -0.043 0.000 1.175 55 L HN 0.757 nan 8.230 nan 0.000 0.431 56 H N 3.574 122.643 119.070 -0.001 0.000 2.800 56 H HA 0.438 4.994 4.556 -0.000 0.000 0.322 56 H C 0.361 175.699 175.328 0.015 0.000 0.979 56 H CA 0.104 56.157 56.048 0.008 0.000 1.277 56 H CB 1.407 31.171 29.762 0.003 0.000 1.484 56 H HN 0.869 nan 8.280 nan 0.000 0.512 57 G N 3.864 112.813 108.800 0.248 0.000 2.207 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 57 G C 0.374 175.343 174.900 0.116 0.000 1.053 57 G CA 0.223 45.422 45.100 0.164 0.000 0.764 57 G HN 0.592 nan 8.290 nan 0.000 0.495 58 L N -1.235 120.060 121.223 0.120 0.000 2.672 58 L HA 0.746 5.086 4.340 -0.000 0.000 0.236 58 L C 0.472 177.449 176.870 0.179 0.000 1.186 58 L CA 0.263 55.169 54.840 0.110 0.000 0.977 58 L CB -0.582 41.527 42.059 0.085 0.000 1.203 58 L HN 0.660 nan 8.230 nan 0.000 0.448 59 T N -2.231 112.439 114.554 0.194 0.000 2.800 59 T HA 0.562 4.912 4.350 -0.000 0.000 0.327 59 T C -0.825 174.002 174.700 0.212 0.000 1.838 59 T CA 0.241 62.501 62.100 0.267 0.000 1.024 59 T CB 0.845 70.037 68.868 0.540 0.000 1.755 59 T HN 0.266 nan 8.240 nan 0.000 0.507 60 T N 1.624 116.305 114.554 0.213 0.000 2.739 60 T HA 0.386 4.736 4.350 -0.000 0.000 0.303 60 T C 0.594 175.390 174.700 0.160 0.000 1.389 60 T CA -0.761 61.426 62.100 0.144 0.000 1.001 60 T CB 1.558 70.481 68.868 0.093 0.000 1.436 60 T HN 0.651 nan 8.240 nan 0.000 0.500 61 E N 1.160 121.423 120.200 0.104 0.000 2.330 61 E HA -0.331 4.019 4.350 -0.000 0.000 0.239 61 E C 1.638 178.323 176.600 0.140 0.000 1.097 61 E CA 2.337 58.796 56.400 0.099 0.000 1.031 61 E CB -0.218 29.520 29.700 0.064 0.000 0.885 61 E HN 0.807 nan 8.360 nan 0.000 0.479 62 E N 0.332 120.607 120.200 0.125 0.000 2.021 62 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 62 E C 2.002 178.698 176.600 0.160 0.000 0.980 62 E CA 0.858 57.332 56.400 0.123 0.000 0.803 62 E CB 0.083 29.829 29.700 0.076 0.000 0.766 62 E HN 0.161 nan 8.360 nan 0.000 0.449 63 E N 0.424 120.712 120.200 0.147 0.000 2.114 63 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 63 E C 0.413 177.196 176.600 0.304 0.000 1.008 63 E CA 0.855 57.326 56.400 0.119 0.000 0.810 63 E CB -0.358 29.356 29.700 0.024 0.000 0.739 63 E HN 0.196 nan 8.360 nan 0.000 0.456 64 F N 0.404 120.541 119.950 0.311 0.000 2.543 64 F HA 0.023 4.550 4.527 0.000 0.000 0.375 64 F C 0.719 176.692 175.800 0.289 0.000 1.075 64 F CA -0.483 57.770 58.000 0.422 0.000 1.225 64 F CB 0.510 39.642 39.000 0.220 0.000 1.099 64 F HN -0.271 nan 8.300 nan 0.000 0.561 65 V N 4.002 124.122 119.914 0.343 0.000 5.543 65 V HA 0.416 4.536 4.120 -0.000 0.000 0.165 65 V C -0.298 175.978 176.094 0.303 0.000 1.117 65 V CA 0.310 62.786 62.300 0.294 0.000 1.362 65 V CB 0.643 32.589 31.823 0.206 0.000 2.295 65 V HN 0.805 nan 8.190 nan 0.000 0.331 66 E N -1.764 118.574 120.200 0.231 0.000 2.166 66 E HA 0.617 4.967 4.350 -0.000 0.000 0.223 66 E C 0.206 176.942 176.600 0.227 0.000 1.174 66 E CA -0.090 56.449 56.400 0.232 0.000 0.901 66 E CB 0.695 30.502 29.700 0.177 0.000 1.893 66 E HN 1.096 nan 8.360 nan 0.000 0.487 67 G N 0.106 108.996 108.800 0.150 0.000 2.545 67 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.240 67 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.240 67 G C -0.755 174.202 174.900 0.095 0.000 1.172 67 G CA -0.213 44.930 45.100 0.072 0.000 0.949 67 G HN 0.722 nan 8.290 nan 0.000 0.574 68 I N 0.887 121.456 120.570 -0.001 0.000 2.436 68 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 68 I C -0.667 175.438 176.117 -0.021 0.000 1.010 68 I CA -0.714 60.598 61.300 0.020 0.000 1.098 68 I CB 1.710 39.685 38.000 -0.041 0.000 1.266 68 I HN 0.440 nan 8.210 nan 0.000 0.434 69 Y N 4.429 124.509 120.300 -0.368 0.000 2.650 69 Y HA 0.630 5.180 4.550 0.000 0.000 0.331 69 Y C -0.005 175.658 175.900 -0.395 0.000 1.082 69 Y CA -1.177 56.647 58.100 -0.460 0.000 1.171 69 Y CB 1.427 39.336 38.460 -0.919 0.000 1.326 69 Y HN 0.317 nan 8.280 nan 0.000 0.513 70 K N 0.978 121.265 120.400 -0.189 0.000 2.616 70 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 70 K C -2.468 174.073 176.600 -0.097 0.000 0.995 70 K CA -0.288 55.849 56.287 -0.251 0.000 0.860 70 K CB 1.451 33.527 32.500 -0.706 0.000 1.264 70 K HN 0.499 nan 8.250 nan 0.000 0.451 71 V N 4.479 124.399 119.914 0.010 0.000 2.304 71 V HA 0.242 4.362 4.120 -0.000 0.000 0.269 71 V C 0.064 176.160 176.094 0.004 0.000 1.036 71 V CA -0.553 61.766 62.300 0.031 0.000 0.840 71 V CB 0.959 32.858 31.823 0.126 0.000 1.036 71 V HN 0.625 nan 8.190 nan 0.000 0.466 72 E N 4.974 125.161 120.200 -0.021 0.000 2.194 72 E HA 0.408 4.758 4.350 -0.000 0.000 0.284 72 E C -0.721 175.858 176.600 -0.033 0.000 1.035 72 E CA -0.259 56.120 56.400 -0.036 0.000 0.836 72 E CB 1.667 31.352 29.700 -0.026 0.000 1.070 72 E HN 0.570 nan 8.360 nan 0.000 0.401 73 I N 2.903 123.446 120.570 -0.045 0.000 2.330 73 I HA 0.056 4.226 4.170 -0.000 0.000 0.286 73 I C 0.126 176.233 176.117 -0.016 0.000 1.025 73 I CA -0.688 60.579 61.300 -0.054 0.000 1.197 73 I CB 0.960 38.899 38.000 -0.101 0.000 1.358 73 I HN 0.299 nan 8.210 nan 0.000 0.467 74 D N 5.082 125.497 120.400 0.025 0.000 2.482 74 D HA -0.030 4.610 4.640 -0.000 0.000 0.244 74 D C 1.572 177.908 176.300 0.060 0.000 1.242 74 D CA 0.153 54.199 54.000 0.078 0.000 1.097 74 D CB 0.612 41.475 40.800 0.105 0.000 1.109 74 D HN 0.672 nan 8.370 nan 0.000 0.510 75 T N 0.117 114.705 114.554 0.057 0.000 2.857 75 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 75 T C 1.835 176.664 174.700 0.214 0.000 1.048 75 T CA 0.717 62.861 62.100 0.073 0.000 1.139 75 T CB -0.042 68.860 68.868 0.057 0.000 0.874 75 T HN 0.278 nan 8.240 nan 0.000 0.455 76 K N 1.111 121.632 120.400 0.202 0.000 2.020 76 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 76 K C 2.607 179.323 176.600 0.194 0.000 1.050 76 K CA 1.804 58.219 56.287 0.213 0.000 0.929 76 K CB -0.492 32.083 32.500 0.125 0.000 0.714 76 K HN 0.372 nan 8.250 nan 0.000 0.443 77 S N 0.111 115.892 115.700 0.135 0.000 2.365 77 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 77 S C 1.584 176.228 174.600 0.074 0.000 1.039 77 S CA 1.673 59.930 58.200 0.094 0.000 1.033 77 S CB -0.592 62.654 63.200 0.076 0.000 0.887 77 S HN 0.430 nan 8.310 nan 0.000 0.447 78 Y N 0.917 121.167 120.300 -0.083 0.000 2.014 78 Y HA -0.278 4.272 4.550 0.000 0.000 0.270 78 Y C 2.058 177.821 175.900 -0.229 0.000 1.145 78 Y CA 1.787 59.745 58.100 -0.238 0.000 1.106 78 Y CB -0.797 37.403 38.460 -0.433 0.000 0.968 78 Y HN 0.275 nan 8.280 nan 0.000 0.484 79 W N 0.979 122.405 121.300 0.209 0.000 2.331 79 W HA -0.224 4.436 4.660 -0.000 0.000 0.291 79 W C 2.310 178.840 176.519 0.018 0.000 1.214 79 W CA 1.032 58.442 57.345 0.108 0.000 1.228 79 W CB -0.174 29.398 29.460 0.187 0.000 1.135 79 W HN -0.013 nan 8.180 nan 0.000 0.537 80 K N 0.286 120.808 120.400 0.204 0.000 2.032 80 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 80 K C 2.150 178.780 176.600 0.051 0.000 1.048 80 K CA 1.591 57.951 56.287 0.121 0.000 0.927 80 K CB -1.368 31.186 32.500 0.089 0.000 0.712 80 K HN 0.190 nan 8.250 nan 0.000 0.441 81 A N 1.193 123.999 122.820 -0.024 0.000 1.997 81 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 81 A C 2.012 179.568 177.584 -0.047 0.000 1.172 81 A CA 1.459 53.458 52.037 -0.064 0.000 0.645 81 A CB -0.415 18.497 19.000 -0.146 0.000 0.813 81 A HN 0.253 nan 8.150 nan 0.000 0.454 82 L N -1.493 119.716 121.223 -0.025 0.000 2.592 82 L HA 0.388 4.728 4.340 -0.000 0.000 0.227 82 L C 1.332 178.242 176.870 0.065 0.000 1.127 82 L CA 1.312 56.164 54.840 0.019 0.000 0.884 82 L CB -0.215 41.873 42.059 0.049 0.000 1.065 82 L HN 0.714 nan 8.230 nan 0.000 0.457 83 G N 0.153 108.996 108.800 0.072 0.000 2.132 83 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.234 83 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.234 83 G C 0.281 175.242 174.900 0.102 0.000 0.989 83 G CA 0.282 45.427 45.100 0.074 0.000 0.676 83 G HN 0.343 nan 8.290 nan 0.000 0.522 84 I N 1.118 121.780 120.570 0.153 0.000 2.353 84 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 84 I C 0.450 176.669 176.117 0.171 0.000 0.992 84 I CA -0.443 60.960 61.300 0.172 0.000 1.268 84 I CB 1.856 40.000 38.000 0.240 0.000 1.387 84 I HN 0.042 nan 8.210 nan 0.000 0.478 85 S N 7.860 123.645 115.700 0.142 0.000 2.473 85 S HA 0.294 4.764 4.470 -0.000 0.000 0.312 85 S C -1.898 172.761 174.600 0.099 0.000 1.087 85 S CA -1.203 57.069 58.200 0.120 0.000 1.077 85 S CB 0.167 63.435 63.200 0.114 0.000 1.065 85 S HN 0.437 nan 8.310 nan 0.000 0.510 86 P HA 0.153 nan 4.420 nan 0.000 0.274 86 P C 0.545 177.648 177.300 -0.329 0.000 1.256 86 P CA -0.548 62.478 63.100 -0.122 0.000 0.795 86 P CB 0.633 32.385 31.700 0.087 0.000 1.038 87 F N 0.724 120.212 119.950 -0.769 0.000 2.123 87 F HA 0.047 4.573 4.527 -0.000 0.000 0.289 87 F C 0.998 176.523 175.800 -0.457 0.000 1.099 87 F CA 0.864 58.365 58.000 -0.832 0.000 1.234 87 F CB -0.916 37.376 39.000 -1.180 0.000 1.034 87 F HN 0.279 nan 8.300 nan 0.000 0.479 88 H N 0.856 119.767 119.070 -0.264 0.000 2.652 88 H HA 0.133 4.689 4.556 0.000 0.000 0.349 88 H C 1.301 176.484 175.328 -0.241 0.000 1.099 88 H CA 0.076 55.956 56.048 -0.280 0.000 1.417 88 H CB 0.528 30.284 29.762 -0.010 0.000 1.457 88 H HN 0.148 nan 8.280 nan 0.000 0.568 89 E N 1.763 121.832 120.200 -0.218 0.000 2.106 89 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 89 E C 0.281 176.813 176.600 -0.113 0.000 0.984 89 E CA 1.247 57.517 56.400 -0.217 0.000 0.806 89 E CB 0.155 29.634 29.700 -0.369 0.000 0.750 89 E HN 0.823 nan 8.360 nan 0.000 0.458 90 H N -3.843 115.233 119.070 0.010 0.000 2.921 90 H HA 0.542 5.098 4.556 -0.000 0.000 0.287 90 H C -1.462 173.771 175.328 -0.158 0.000 1.434 90 H CA -0.666 55.352 56.048 -0.051 0.000 1.178 90 H CB 0.644 30.386 29.762 -0.033 0.000 1.836 90 H HN -0.048 nan 8.280 nan 0.000 0.495 91 A N 1.207 123.956 122.820 -0.118 0.000 2.304 91 A HA 0.505 4.825 4.320 -0.000 0.000 0.323 91 A C -0.366 177.178 177.584 -0.065 0.000 1.195 91 A CA -0.620 51.159 52.037 -0.430 0.000 0.826 91 A CB 0.959 19.357 19.000 -1.002 0.000 1.184 91 A HN 0.605 nan 8.150 nan 0.000 0.496 92 E N 0.837 121.074 120.200 0.061 0.000 2.256 92 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 92 E C -1.430 175.245 176.600 0.124 0.000 0.892 92 E CA -0.826 55.626 56.400 0.085 0.000 0.775 92 E CB 2.430 32.184 29.700 0.089 0.000 1.207 92 E HN 0.335 nan 8.360 nan 0.000 0.420 93 V N 2.652 122.635 119.914 0.114 0.000 2.454 93 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 93 V C -0.394 175.856 176.094 0.259 0.000 0.993 93 V CA -0.794 61.626 62.300 0.200 0.000 0.836 93 V CB 0.999 32.954 31.823 0.220 0.000 1.055 93 V HN 0.393 nan 8.190 nan 0.000 0.452 94 V N 5.638 125.667 119.914 0.192 0.000 2.498 94 V HA 0.713 4.833 4.120 -0.000 0.000 0.279 94 V C -0.209 176.083 176.094 0.330 0.000 1.048 94 V CA -0.203 62.188 62.300 0.152 0.000 0.967 94 V CB 0.833 32.723 31.823 0.112 0.000 0.988 94 V HN 0.795 nan 8.190 nan 0.000 0.473 95 F N 0.910 120.951 119.950 0.151 0.000 2.719 95 F HA 0.608 5.135 4.527 -0.000 0.000 0.309 95 F C -0.550 175.339 175.800 0.148 0.000 1.138 95 F CA -0.923 57.158 58.000 0.135 0.000 0.943 95 F CB 1.315 40.376 39.000 0.103 0.000 1.304 95 F HN 0.207 nan 8.300 nan 0.000 0.445 96 T N 2.352 117.100 114.554 0.324 0.000 2.780 96 T HA 0.679 5.029 4.350 -0.000 0.000 0.294 96 T C 0.072 174.954 174.700 0.304 0.000 0.949 96 T CA 0.099 62.331 62.100 0.220 0.000 1.074 96 T CB 0.852 69.835 68.868 0.192 0.000 0.910 96 T HN 0.899 nan 8.240 nan 0.000 0.501 97 A N 3.565 126.470 122.820 0.141 0.000 2.281 97 A HA 0.528 4.848 4.320 -0.000 0.000 0.329 97 A C 0.506 178.222 177.584 0.219 0.000 1.122 97 A CA -0.882 51.183 52.037 0.047 0.000 0.850 97 A CB 0.026 18.766 19.000 -0.432 0.000 1.207 97 A HN 0.975 nan 8.150 nan 0.000 0.495 98 N N 1.034 119.931 118.700 0.329 0.000 2.823 98 N HA -0.181 4.559 4.740 -0.000 0.000 0.287 98 N C -0.443 175.202 175.510 0.225 0.000 1.007 98 N CA 0.806 54.048 53.050 0.320 0.000 0.840 98 N CB -0.183 38.485 38.487 0.302 0.000 0.944 98 N HN 0.693 nan 8.380 nan 0.000 0.590 99 D N -1.402 119.119 120.400 0.203 0.000 2.424 99 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 99 D C -0.346 176.017 176.300 0.106 0.000 1.150 99 D CA -0.054 54.032 54.000 0.143 0.000 0.831 99 D CB 0.541 41.423 40.800 0.137 0.000 0.981 99 D HN 0.045 nan 8.370 nan 0.000 0.500 100 S N 0.203 115.963 115.700 0.100 0.000 2.680 100 S HA 0.539 5.009 4.470 -0.000 0.000 0.153 100 S C 0.093 174.725 174.600 0.054 0.000 1.224 100 S CA -0.230 58.008 58.200 0.064 0.000 1.197 100 S CB 0.768 63.997 63.200 0.047 0.000 1.634 100 S HN 0.683 nan 8.310 nan 0.000 0.422 101 G N 2.852 111.690 108.800 0.064 0.000 2.785 101 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.685 101 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.685 101 G C -3.178 171.756 174.900 0.056 0.000 1.480 101 G CA -1.274 43.858 45.100 0.053 0.000 0.915 101 G HN 0.314 nan 8.290 nan 0.000 0.576 102 P HA 0.252 nan 4.420 nan 0.000 0.262 102 P C 0.125 177.417 177.300 -0.012 0.000 1.182 102 P CA 0.564 63.680 63.100 0.027 0.000 0.761 102 P CB 0.356 32.066 31.700 0.016 0.000 0.795 103 R N 2.754 123.235 120.500 -0.031 0.000 2.604 103 R HA 0.411 4.751 4.340 -0.000 0.000 0.281 103 R C -0.373 175.824 176.300 -0.171 0.000 1.020 103 R CA -0.948 55.072 56.100 -0.132 0.000 0.899 103 R CB 2.319 32.483 30.300 -0.228 0.000 1.205 103 R HN 0.374 nan 8.270 nan 0.000 0.450 104 R N 2.202 122.583 120.500 -0.198 0.000 2.267 104 R HA 0.218 4.558 4.340 -0.000 0.000 0.319 104 R C -0.812 175.347 176.300 -0.235 0.000 1.067 104 R CA -0.042 55.966 56.100 -0.154 0.000 0.936 104 R CB 0.465 30.701 30.300 -0.107 0.000 1.006 104 R HN 0.433 nan 8.270 nan 0.000 0.452 105 Y N 0.615 120.792 120.300 -0.205 0.000 2.387 105 Y HA 0.302 4.852 4.550 0.000 0.000 0.330 105 Y C 0.533 176.334 175.900 -0.164 0.000 1.133 105 Y CA -0.334 57.647 58.100 -0.199 0.000 1.152 105 Y CB 2.281 40.608 38.460 -0.221 0.000 1.215 105 Y HN 0.405 nan 8.280 nan 0.000 0.466 106 T N 4.695 119.236 114.554 -0.023 0.000 3.078 106 T HA 0.357 4.707 4.350 -0.000 0.000 0.328 106 T C -0.894 173.769 174.700 -0.063 0.000 0.987 106 T CA -0.540 61.530 62.100 -0.050 0.000 1.049 106 T CB 0.080 68.906 68.868 -0.070 0.000 1.011 106 T HN 0.227 nan 8.240 nan 0.000 0.463 107 I N 3.223 123.763 120.570 -0.050 0.000 2.337 107 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 107 I C 0.669 176.767 176.117 -0.031 0.000 1.046 107 I CA -0.724 60.548 61.300 -0.048 0.000 1.324 107 I CB 0.168 38.164 38.000 -0.007 0.000 1.409 107 I HN 0.624 nan 8.210 nan 0.000 0.494 108 A N 5.709 128.514 122.820 -0.025 0.000 2.340 108 A HA 0.943 5.263 4.320 -0.000 0.000 0.331 108 A C -0.423 177.166 177.584 0.008 0.000 1.140 108 A CA -0.517 51.509 52.037 -0.018 0.000 0.801 108 A CB 1.564 20.550 19.000 -0.022 0.000 1.234 108 A HN 0.836 nan 8.150 nan 0.000 0.469 109 A N 1.162 123.986 122.820 0.006 0.000 2.427 109 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 109 A C -1.476 176.128 177.584 0.033 0.000 1.036 109 A CA -0.375 51.684 52.037 0.037 0.000 0.701 109 A CB 1.146 20.156 19.000 0.017 0.000 1.250 109 A HN 1.414 nan 8.150 nan 0.000 0.412 110 L N 3.074 124.346 121.223 0.082 0.000 2.296 110 L HA 0.700 5.040 4.340 -0.000 0.000 0.286 110 L C -0.953 176.010 176.870 0.155 0.000 1.023 110 L CA -0.229 54.665 54.840 0.091 0.000 0.812 110 L CB 0.902 43.012 42.059 0.085 0.000 1.223 110 L HN 0.646 nan 8.230 nan 0.000 0.421 111 L N 3.838 125.161 121.223 0.167 0.000 2.334 111 L HA 0.786 5.126 4.340 -0.000 0.000 0.272 111 L C -0.110 177.048 176.870 0.479 0.000 1.020 111 L CA -0.611 54.417 54.840 0.314 0.000 0.812 111 L CB 1.826 44.012 42.059 0.212 0.000 1.264 111 L HN 0.682 nan 8.230 nan 0.000 0.439 112 S N 1.014 116.980 115.700 0.444 0.000 2.542 112 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 112 S C -2.340 172.075 174.600 -0.309 0.000 1.148 112 S CA -0.842 57.411 58.200 0.089 0.000 0.886 112 S CB 1.980 65.236 63.200 0.093 0.000 1.109 112 S HN 0.310 nan 8.310 nan 0.000 0.458 113 P HA -0.176 nan 4.420 nan 0.000 0.216 113 P C 0.357 177.584 177.300 -0.122 0.000 1.151 113 P CA 1.946 64.593 63.100 -0.755 0.000 0.953 113 P CB -0.050 31.436 31.700 -0.358 0.000 0.789 114 Y N -2.422 117.810 120.300 -0.112 0.000 2.458 114 Y HA 0.374 4.924 4.550 -0.000 0.000 0.256 114 Y C 0.994 176.988 175.900 0.157 0.000 1.159 114 Y CA 0.053 58.163 58.100 0.017 0.000 1.261 114 Y CB 0.253 38.636 38.460 -0.128 0.000 1.119 114 Y HN -0.109 nan 8.280 nan 0.000 0.524 115 S N 0.135 116.007 115.700 0.287 0.000 2.540 115 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 115 S C -1.469 173.280 174.600 0.249 0.000 1.123 115 S CA -0.513 57.833 58.200 0.243 0.000 0.907 115 S CB 0.810 64.070 63.200 0.100 0.000 1.081 115 S HN 0.192 nan 8.310 nan 0.000 0.476 116 Y N 0.708 121.035 120.300 0.044 0.000 2.562 116 Y HA 0.848 5.398 4.550 -0.000 0.000 0.345 116 Y C -0.805 175.094 175.900 -0.001 0.000 1.045 116 Y CA -0.826 57.276 58.100 0.004 0.000 1.028 116 Y CB 1.216 39.636 38.460 -0.066 0.000 1.297 116 Y HN 0.478 nan 8.280 nan 0.000 0.463 117 S N 1.280 117.053 115.700 0.122 0.000 2.566 117 S HA 0.737 5.207 4.470 -0.000 0.000 0.298 117 S C -1.161 173.519 174.600 0.134 0.000 1.083 117 S CA -0.724 57.492 58.200 0.028 0.000 0.978 117 S CB 1.759 64.974 63.200 0.024 0.000 1.073 117 S HN 0.801 nan 8.310 nan 0.000 0.491 118 T N 1.509 116.109 114.554 0.078 0.000 3.355 118 T HA 0.456 4.806 4.350 -0.000 0.000 0.324 118 T C -0.833 173.891 174.700 0.039 0.000 0.932 118 T CA -0.338 61.821 62.100 0.099 0.000 1.032 118 T CB 1.008 69.990 68.868 0.191 0.000 1.027 118 T HN 0.550 nan 8.240 nan 0.000 0.456 119 T N 2.932 117.495 114.554 0.015 0.000 2.945 119 T HA 0.823 5.173 4.350 -0.000 0.000 0.286 119 T C -0.624 174.055 174.700 -0.034 0.000 1.025 119 T CA -0.405 61.689 62.100 -0.010 0.000 1.039 119 T CB 1.112 69.971 68.868 -0.015 0.000 1.068 119 T HN 0.875 nan 8.240 nan 0.000 0.497 120 A N 3.035 125.822 122.820 -0.055 0.000 2.340 120 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 120 A C -0.809 176.714 177.584 -0.102 0.000 1.195 120 A CA -0.574 51.407 52.037 -0.094 0.000 0.769 120 A CB 1.016 19.939 19.000 -0.128 0.000 1.163 120 A HN 0.702 nan 8.150 nan 0.000 0.472 121 V N 3.951 123.801 119.914 -0.107 0.000 2.304 121 V HA 0.265 4.385 4.120 -0.000 0.000 0.269 121 V C -0.148 175.839 176.094 -0.178 0.000 1.036 121 V CA -0.328 61.902 62.300 -0.117 0.000 0.840 121 V CB 0.966 32.736 31.823 -0.089 0.000 1.036 121 V HN 0.594 nan 8.190 nan 0.000 0.466 122 V N 5.255 125.033 119.914 -0.227 0.000 2.370 122 V HA 0.640 4.760 4.120 -0.000 0.000 0.279 122 V C 0.364 176.297 176.094 -0.268 0.000 1.029 122 V CA -0.185 61.895 62.300 -0.367 0.000 0.870 122 V CB 1.853 33.397 31.823 -0.465 0.000 0.984 122 V HN 0.986 nan 8.190 nan 0.000 0.451 123 T N 1.204 115.603 114.554 -0.259 0.000 2.912 123 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 123 T C -0.580 174.021 174.700 -0.166 0.000 1.052 123 T CA -0.862 61.134 62.100 -0.173 0.000 0.996 123 T CB 1.603 70.400 68.868 -0.119 0.000 1.070 123 T HN 0.497 nan 8.240 nan 0.000 0.465 124 N N 2.124 120.751 118.700 -0.122 0.000 2.503 124 N HA 0.538 5.278 4.740 -0.000 0.000 0.267 124 N C -2.145 173.321 175.510 -0.073 0.000 1.214 124 N CA -1.123 51.870 53.050 -0.095 0.000 0.959 124 N CB 0.379 38.825 38.487 -0.069 0.000 1.142 124 N HN 0.487 nan 8.380 nan 0.000 0.455 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 125 P CB 0.000 31.680 31.700 -0.033 0.000 0.726