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 3kgt_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD 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 0.000 175.014 174.990 0.040 0.000 1.270 10 C CA 0.000 59.044 59.018 0.043 0.000 1.963 10 C CB 0.000 27.763 27.740 0.039 0.000 2.134 11 P HA 0.145 nan 4.420 nan 0.000 0.229 11 P C -0.041 177.289 177.300 0.049 0.000 1.160 11 P CA 0.805 63.973 63.100 0.114 0.000 0.777 11 P CB 0.284 32.141 31.700 0.262 0.000 0.814 12 L N -0.083 121.059 121.223 -0.136 0.000 2.438 12 L HA 0.630 4.971 4.340 0.001 0.000 0.270 12 L C -1.115 175.673 176.870 -0.137 0.000 0.972 12 L CA -0.729 54.003 54.840 -0.179 0.000 0.831 12 L CB 2.128 43.884 42.059 -0.505 0.000 1.273 12 L HN -0.226 nan 8.230 nan 0.000 0.405 13 M N 5.383 124.914 119.600 -0.116 0.000 2.446 13 M HA 0.639 5.120 4.480 0.001 0.000 0.294 13 M C -2.018 174.175 176.300 -0.178 0.000 1.158 13 M CA -0.573 54.603 55.300 -0.207 0.000 0.899 13 M CB 2.307 34.747 32.600 -0.267 0.000 1.687 13 M HN 0.369 nan 8.290 nan 0.000 0.455 14 V N 4.043 123.831 119.914 -0.209 0.000 2.487 14 V HA 0.540 4.660 4.120 0.001 0.000 0.298 14 V C -0.661 175.331 176.094 -0.170 0.000 1.028 14 V CA -0.821 61.386 62.300 -0.154 0.000 0.860 14 V CB 1.998 33.749 31.823 -0.121 0.000 0.991 14 V HN 0.852 nan 8.190 nan 0.000 0.427 15 K N 3.652 123.973 120.400 -0.131 0.000 2.376 15 K HA 0.801 5.121 4.320 0.001 0.000 0.257 15 K C -1.656 174.884 176.600 -0.100 0.000 0.939 15 K CA -0.457 55.763 56.287 -0.112 0.000 0.809 15 K CB 2.006 34.454 32.500 -0.086 0.000 1.121 15 K HN 0.495 nan 8.250 nan 0.000 0.425 16 V N 5.659 125.502 119.914 -0.118 0.000 2.588 16 V HA 0.499 4.620 4.120 0.001 0.000 0.304 16 V C -0.613 175.395 176.094 -0.144 0.000 1.042 16 V CA -0.895 61.316 62.300 -0.147 0.000 0.877 16 V CB 1.461 33.151 31.823 -0.222 0.000 0.996 16 V HN 0.710 nan 8.190 nan 0.000 0.425 17 L N 2.944 124.100 121.223 -0.112 0.000 2.354 17 L HA 0.638 4.979 4.340 0.001 0.000 0.269 17 L C -0.839 175.997 176.870 -0.057 0.000 1.005 17 L CA -0.600 54.198 54.840 -0.070 0.000 0.819 17 L CB 2.354 44.404 42.059 -0.014 0.000 1.311 17 L HN 0.568 nan 8.230 nan 0.000 0.423 18 D N 1.353 121.744 120.400 -0.014 0.000 2.373 18 D HA 0.353 4.994 4.640 0.001 0.000 0.227 18 D C 0.411 176.816 176.300 0.175 0.000 1.091 18 D CA -0.298 53.754 54.000 0.088 0.000 0.840 18 D CB 2.199 43.064 40.800 0.107 0.000 1.060 18 D HN 0.615 nan 8.370 nan 0.000 0.502 19 A N 3.342 126.312 122.820 0.250 0.000 2.208 19 A HA 0.044 4.364 4.320 0.001 0.000 0.209 19 A C 1.850 179.559 177.584 0.208 0.000 1.161 19 A CA 0.379 52.536 52.037 0.200 0.000 0.782 19 A CB 0.174 19.282 19.000 0.180 0.000 0.816 19 A HN 0.483 nan 8.150 nan 0.000 0.477 20 V N -0.649 119.447 119.914 0.304 0.000 2.500 20 V HA -0.070 4.051 4.120 0.001 0.000 0.243 20 V C 2.377 178.583 176.094 0.187 0.000 1.039 20 V CA 1.757 64.205 62.300 0.248 0.000 1.053 20 V CB -0.509 31.515 31.823 0.334 0.000 0.695 20 V HN 0.493 nan 8.190 nan 0.000 0.463 21 R N 0.099 120.718 120.500 0.198 0.000 2.280 21 R HA 0.288 4.629 4.340 0.001 0.000 0.195 21 R C 1.314 177.674 176.300 0.099 0.000 0.935 21 R CA 0.634 56.814 56.100 0.134 0.000 1.033 21 R CB 0.196 30.574 30.300 0.130 0.000 0.964 21 R HN 0.534 nan 8.270 nan 0.000 0.489 22 G N 1.635 110.497 108.800 0.103 0.000 2.333 22 G HA2 -0.278 3.682 3.960 0.001 0.000 0.296 22 G HA3 -0.278 3.682 3.960 0.001 0.000 0.296 22 G C -0.246 174.688 174.900 0.058 0.000 1.059 22 G CA 0.533 45.677 45.100 0.073 0.000 1.050 22 G HN 0.428 nan 8.290 nan 0.000 0.508 23 S N -1.058 114.677 115.700 0.059 0.000 2.638 23 S HA 0.891 5.362 4.470 0.001 0.000 0.274 23 S C -2.916 171.697 174.600 0.021 0.000 1.157 23 S CA -1.192 57.033 58.200 0.042 0.000 0.826 23 S CB 3.131 66.362 63.200 0.053 0.000 1.139 23 S HN 0.264 nan 8.310 nan 0.000 0.474 24 P HA 0.267 nan 4.420 nan 0.000 0.267 24 P C -0.742 176.533 177.300 -0.043 0.000 1.200 24 P CA 0.024 63.109 63.100 -0.025 0.000 0.772 24 P CB 0.193 31.883 31.700 -0.017 0.000 0.855 25 A N 4.844 127.577 122.820 -0.144 0.000 2.391 25 A HA 0.467 4.787 4.320 0.001 0.000 0.316 25 A C 0.679 178.141 177.584 -0.203 0.000 1.381 25 A CA -0.736 51.114 52.037 -0.312 0.000 0.998 25 A CB -0.913 17.642 19.000 -0.742 0.000 1.147 25 A HN 0.605 nan 8.150 nan 0.000 0.545 26 I N -0.249 120.317 120.570 -0.007 0.000 2.566 26 I HA 0.572 4.743 4.170 0.001 0.000 0.303 26 I C 0.552 176.697 176.117 0.045 0.000 0.983 26 I CA -0.646 60.658 61.300 0.008 0.000 1.235 26 I CB 1.068 39.084 38.000 0.026 0.000 1.386 26 I HN 0.612 nan 8.210 nan 0.000 0.494 27 N N 2.558 121.261 118.700 0.004 0.000 2.725 27 N HA -0.149 4.592 4.740 0.001 0.000 0.249 27 N C -0.961 174.557 175.510 0.013 0.000 1.103 27 N CA 0.782 53.838 53.050 0.010 0.000 0.707 27 N CB -1.056 37.447 38.487 0.026 0.000 1.043 27 N HN 0.520 nan 8.380 nan 0.000 0.553 28 V N 0.533 120.418 119.914 -0.049 0.000 2.408 28 V HA 0.614 4.735 4.120 0.001 0.000 0.267 28 V C 1.168 177.218 176.094 -0.074 0.000 1.047 28 V CA -0.275 61.974 62.300 -0.084 0.000 0.937 28 V CB 0.825 32.505 31.823 -0.237 0.000 0.999 28 V HN 0.442 nan 8.190 nan 0.000 0.472 29 A N 7.662 130.460 122.820 -0.037 0.000 2.371 29 A HA 0.840 5.160 4.320 0.001 0.000 0.257 29 A C -0.094 177.460 177.584 -0.050 0.000 1.089 29 A CA -0.295 51.714 52.037 -0.047 0.000 0.794 29 A CB 0.408 19.416 19.000 0.013 0.000 1.029 29 A HN 1.078 nan 8.150 nan 0.000 0.488 30 M N 1.741 121.268 119.600 -0.121 0.000 2.520 30 M HA 0.543 5.024 4.480 0.001 0.000 0.280 30 M C -1.795 174.358 176.300 -0.246 0.000 1.232 30 M CA -0.547 54.705 55.300 -0.080 0.000 0.892 30 M CB 1.964 34.518 32.600 -0.076 0.000 1.728 30 M HN 0.678 nan 8.290 nan 0.000 0.475 31 H N 1.063 120.091 119.070 -0.069 0.000 2.538 31 H HA 0.671 5.228 4.556 0.001 0.000 0.353 31 H C -1.244 173.955 175.328 -0.215 0.000 1.109 31 H CA -0.765 55.172 56.048 -0.186 0.000 1.192 31 H CB 2.852 32.490 29.762 -0.206 0.000 1.555 31 H HN 0.581 nan 8.280 nan 0.000 0.518 32 V N 4.533 124.314 119.914 -0.221 0.000 2.435 32 V HA 0.306 4.426 4.120 0.001 0.000 0.290 32 V C -0.514 175.439 176.094 -0.236 0.000 1.030 32 V CA -0.544 61.727 62.300 -0.049 0.000 0.881 32 V CB 0.761 32.688 31.823 0.174 0.000 0.983 32 V HN 0.457 nan 8.190 nan 0.000 0.445 33 F N 2.919 122.958 119.950 0.147 0.000 2.579 33 F HA 0.739 5.266 4.527 0.001 0.000 0.324 33 F C 0.203 176.126 175.800 0.205 0.000 1.058 33 F CA -0.868 57.249 58.000 0.195 0.000 0.944 33 F CB 1.799 40.844 39.000 0.074 0.000 1.245 33 F HN 0.297 nan 8.300 nan 0.000 0.477 34 R N 1.630 122.350 120.500 0.367 0.000 2.621 34 R HA 0.365 4.706 4.340 0.001 0.000 0.292 34 R C -1.063 175.237 176.300 -0.000 0.000 0.969 34 R CA -0.912 55.129 56.100 -0.098 0.000 0.887 34 R CB 1.716 31.731 30.300 -0.475 0.000 1.180 34 R HN 0.726 nan 8.270 nan 0.000 0.450 35 K N 2.645 122.858 120.400 -0.311 0.000 2.349 35 K HA 0.250 4.570 4.320 0.001 0.000 0.288 35 K C -0.455 175.923 176.600 -0.370 0.000 1.058 35 K CA -0.074 55.837 56.287 -0.626 0.000 0.953 35 K CB 1.034 32.985 32.500 -0.916 0.000 0.997 35 K HN 0.656 nan 8.250 nan 0.000 0.477 36 A N 3.350 126.002 122.820 -0.280 0.000 2.259 36 A HA 0.414 4.734 4.320 0.001 0.000 0.278 36 A C 1.200 178.675 177.584 -0.181 0.000 1.107 36 A CA 0.396 52.329 52.037 -0.174 0.000 0.828 36 A CB 0.438 19.378 19.000 -0.101 0.000 1.111 36 A HN 0.931 nan 8.150 nan 0.000 0.498 37 A N 0.168 122.914 122.820 -0.125 0.000 1.948 37 A HA -0.176 4.144 4.320 0.001 0.000 0.220 37 A C 1.304 178.821 177.584 -0.112 0.000 1.177 37 A CA 2.211 54.182 52.037 -0.108 0.000 0.636 37 A CB -0.746 18.210 19.000 -0.073 0.000 0.815 37 A HN 0.886 nan 8.150 nan 0.000 0.449 38 D N -2.192 118.144 120.400 -0.107 0.000 2.319 38 D HA 0.104 4.745 4.640 0.001 0.000 0.230 38 D C -0.178 176.041 176.300 -0.136 0.000 1.094 38 D CA 0.587 54.527 54.000 -0.100 0.000 0.856 38 D CB -0.235 40.522 40.800 -0.072 0.000 0.915 38 D HN 0.335 nan 8.370 nan 0.000 0.517 39 D N -0.664 119.618 120.400 -0.197 0.000 2.946 39 D HA -0.153 4.488 4.640 0.001 0.000 0.202 39 D C -0.098 175.984 176.300 -0.363 0.000 1.068 39 D CA 1.500 55.332 54.000 -0.281 0.000 1.011 39 D CB -1.828 38.847 40.800 -0.208 0.000 1.105 39 D HN 0.585 nan 8.370 nan 0.000 0.425 40 T N -2.843 111.547 114.554 -0.273 0.000 2.913 40 T HA 0.441 4.792 4.350 0.001 0.000 0.287 40 T C 0.270 174.795 174.700 -0.293 0.000 1.008 40 T CA -0.604 61.354 62.100 -0.236 0.000 1.067 40 T CB 0.950 69.772 68.868 -0.076 0.000 0.996 40 T HN 0.158 nan 8.240 nan 0.000 0.513 41 W N 1.521 122.794 121.300 -0.044 0.000 2.388 41 W HA 0.373 5.033 4.660 0.001 0.000 0.308 41 W C 0.660 177.250 176.519 0.119 0.000 1.263 41 W CA -0.610 56.730 57.345 -0.008 0.000 1.286 41 W CB 0.368 29.735 29.460 -0.155 0.000 1.294 41 W HN 0.648 nan 8.180 nan 0.000 0.493 42 E N 4.803 125.248 120.200 0.407 0.000 2.191 42 E HA 0.247 4.598 4.350 0.001 0.000 0.278 42 E C -2.192 174.658 176.600 0.416 0.000 0.972 42 E CA -2.174 54.427 56.400 0.334 0.000 0.804 42 E CB 1.221 31.030 29.700 0.182 0.000 1.110 42 E HN -0.050 nan 8.360 nan 0.000 0.394 43 P HA -0.101 nan 4.420 nan 0.000 0.262 43 P C -0.808 176.562 177.300 0.117 0.000 1.182 43 P CA 0.579 63.710 63.100 0.052 0.000 0.761 43 P CB 0.277 32.000 31.700 0.039 0.000 0.795 44 F N 3.790 123.673 119.950 -0.113 0.000 2.549 44 F HA 0.583 5.111 4.527 0.001 0.000 0.275 44 F C 0.220 175.994 175.800 -0.043 0.000 0.990 44 F CA 0.618 58.619 58.000 0.002 0.000 1.274 44 F CB 0.342 39.423 39.000 0.134 0.000 1.064 44 F HN 0.370 nan 8.300 nan 0.000 0.715 45 A N -0.381 122.368 122.820 -0.118 0.000 2.586 45 A HA 0.668 4.989 4.320 0.001 0.000 0.291 45 A C -1.128 176.336 177.584 -0.199 0.000 1.062 45 A CA 0.066 51.974 52.037 -0.215 0.000 0.666 45 A CB 0.615 19.475 19.000 -0.233 0.000 1.281 45 A HN 0.570 nan 8.150 nan 0.000 0.421 46 S N -0.920 114.641 115.700 -0.231 0.000 2.615 46 S HA 0.978 5.448 4.470 0.001 0.000 0.269 46 S C -0.228 174.211 174.600 -0.270 0.000 1.161 46 S CA 0.054 58.050 58.200 -0.339 0.000 0.817 46 S CB 1.100 63.945 63.200 -0.591 0.000 1.131 46 S HN 2.744 nan 8.310 nan 0.000 0.467 47 G N 0.228 108.853 108.800 -0.292 0.000 2.320 47 G HA2 0.577 4.538 3.960 0.001 0.000 0.296 47 G HA3 0.577 4.538 3.960 0.001 0.000 0.296 47 G C -2.265 172.536 174.900 -0.166 0.000 1.306 47 G CA -0.592 44.395 45.100 -0.189 0.000 0.836 47 G HN 1.044 nan 8.290 nan 0.000 0.517 48 K N -1.243 119.090 120.400 -0.112 0.000 2.443 48 K HA 0.767 5.088 4.320 0.001 0.000 0.251 48 K C -0.121 176.435 176.600 -0.075 0.000 0.972 48 K CA -0.633 55.600 56.287 -0.090 0.000 0.833 48 K CB 1.878 34.340 32.500 -0.065 0.000 1.317 48 K HN 0.812 nan 8.250 nan 0.000 0.441 49 T N -0.834 113.673 114.554 -0.079 0.000 2.918 49 T HA 0.152 4.502 4.350 0.001 0.000 0.302 49 T C 0.722 175.397 174.700 -0.041 0.000 1.045 49 T CA -0.502 61.555 62.100 -0.072 0.000 1.114 49 T CB 0.836 69.643 68.868 -0.102 0.000 0.965 49 T HN 0.704 nan 8.240 nan 0.000 0.540 50 S N 1.601 117.289 115.700 -0.021 0.000 2.632 50 S HA 0.229 4.700 4.470 0.001 0.000 0.267 50 S C 1.038 175.634 174.600 -0.007 0.000 1.193 50 S CA -0.653 57.544 58.200 -0.005 0.000 1.003 50 S CB 0.181 63.392 63.200 0.018 0.000 1.073 50 S HN 0.726 nan 8.310 nan 0.000 0.553 51 E N 0.902 121.102 120.200 -0.001 0.000 2.267 51 E HA -0.069 4.282 4.350 0.001 0.000 0.197 51 E C 1.915 178.515 176.600 0.001 0.000 0.998 51 E CA 1.432 57.833 56.400 0.001 0.000 0.830 51 E CB -0.412 29.288 29.700 0.002 0.000 0.751 51 E HN 0.720 nan 8.360 nan 0.000 0.491 52 S N -1.254 114.449 115.700 0.005 0.000 2.575 52 S HA 0.283 4.754 4.470 0.001 0.000 0.215 52 S C 1.602 176.197 174.600 -0.008 0.000 0.966 52 S CA 0.100 58.304 58.200 0.006 0.000 0.911 52 S CB 0.246 63.459 63.200 0.023 0.000 0.780 52 S HN 0.345 nan 8.310 nan 0.000 0.514 53 G N 0.668 109.453 108.800 -0.026 0.000 2.148 53 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 53 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 53 G C -0.312 174.543 174.900 -0.074 0.000 0.981 53 G CA 0.205 45.266 45.100 -0.064 0.000 0.670 53 G HN 0.616 nan 8.290 nan 0.000 0.528 54 E N -0.914 119.260 120.200 -0.043 0.000 2.207 54 E HA 0.673 5.024 4.350 0.001 0.000 0.270 54 E C -0.852 175.696 176.600 -0.087 0.000 0.927 54 E CA -1.060 55.290 56.400 -0.084 0.000 0.799 54 E CB 2.207 31.903 29.700 -0.007 0.000 1.172 54 E HN 0.171 nan 8.360 nan 0.000 0.404 55 L N 3.378 124.479 121.223 -0.203 0.000 2.372 55 L HA 0.308 4.648 4.340 0.001 0.000 0.273 55 L C -1.195 175.520 176.870 -0.258 0.000 0.989 55 L CA -0.274 54.475 54.840 -0.152 0.000 0.841 55 L CB 0.659 42.639 42.059 -0.132 0.000 1.225 55 L HN 0.566 nan 8.230 nan 0.000 0.414 56 H N 3.077 122.108 119.070 -0.064 0.000 2.615 56 H HA 0.522 5.078 4.556 0.001 0.000 0.346 56 H C 0.661 175.947 175.328 -0.070 0.000 1.200 56 H CA -0.089 55.922 56.048 -0.061 0.000 1.264 56 H CB 1.878 31.611 29.762 -0.049 0.000 1.699 56 H HN 0.776 nan 8.280 nan 0.000 0.567 57 G N 0.924 109.764 108.800 0.067 0.000 2.198 57 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 57 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 57 G C 1.010 175.876 174.900 -0.056 0.000 1.025 57 G CA 0.622 45.721 45.100 -0.001 0.000 0.769 57 G HN 0.533 nan 8.290 nan 0.000 0.507 58 L N -1.201 119.971 121.223 -0.085 0.000 2.141 58 L HA 0.181 4.521 4.340 0.001 0.000 0.209 58 L C 1.743 178.520 176.870 -0.154 0.000 1.094 58 L CA 1.884 56.651 54.840 -0.122 0.000 0.763 58 L CB 0.018 42.007 42.059 -0.116 0.000 0.908 58 L HN 0.485 nan 8.230 nan 0.000 0.437 59 T N -2.290 112.187 114.554 -0.129 0.000 2.671 59 T HA 0.436 4.786 4.350 0.001 0.000 0.300 59 T C -0.892 173.789 174.700 -0.032 0.000 1.238 59 T CA -0.204 61.835 62.100 -0.101 0.000 1.020 59 T CB 1.675 70.540 68.868 -0.005 0.000 1.503 59 T HN 0.129 nan 8.240 nan 0.000 0.497 60 T N -0.842 113.741 114.554 0.049 0.000 2.916 60 T HA 0.544 4.895 4.350 0.001 0.000 0.292 60 T C 0.870 175.673 174.700 0.171 0.000 1.064 60 T CA -0.712 61.436 62.100 0.079 0.000 1.011 60 T CB 1.651 70.555 68.868 0.060 0.000 1.152 60 T HN 0.641 nan 8.240 nan 0.000 0.510 61 E N 0.457 120.748 120.200 0.152 0.000 2.118 61 E HA -0.200 4.151 4.350 0.001 0.000 0.195 61 E C 1.686 178.397 176.600 0.184 0.000 0.992 61 E CA 1.615 58.128 56.400 0.188 0.000 0.804 61 E CB -0.076 29.700 29.700 0.127 0.000 0.741 61 E HN 0.726 nan 8.360 nan 0.000 0.458 62 E N 0.929 121.214 120.200 0.142 0.000 2.072 62 E HA -0.163 4.187 4.350 0.001 0.000 0.191 62 E C 1.861 178.562 176.600 0.168 0.000 0.985 62 E CA 0.939 57.414 56.400 0.125 0.000 0.801 62 E CB -0.049 29.703 29.700 0.087 0.000 0.750 62 E HN 0.241 nan 8.360 nan 0.000 0.452 63 E N -0.570 119.756 120.200 0.210 0.000 2.216 63 E HA -0.069 4.282 4.350 0.001 0.000 0.192 63 E C -0.050 176.849 176.600 0.498 0.000 0.988 63 E CA -0.031 56.542 56.400 0.288 0.000 0.834 63 E CB 0.106 29.928 29.700 0.203 0.000 0.772 63 E HN 0.135 nan 8.360 nan 0.000 0.479 64 F N 3.032 123.147 119.950 0.274 0.000 2.659 64 F HA 0.104 4.632 4.527 0.001 0.000 0.360 64 F C 0.141 176.023 175.800 0.136 0.000 1.218 64 F CA -1.040 57.089 58.000 0.215 0.000 1.317 64 F CB -0.646 38.426 39.000 0.120 0.000 1.697 64 F HN -0.251 nan 8.300 nan 0.000 0.637 65 V N 0.141 120.134 119.914 0.132 0.000 3.489 65 V HA 0.277 4.397 4.120 0.001 0.000 0.297 65 V C 0.639 176.680 176.094 -0.089 0.000 1.071 65 V CA -1.214 61.095 62.300 0.015 0.000 1.074 65 V CB 0.329 32.193 31.823 0.069 0.000 1.188 65 V HN 0.398 nan 8.190 nan 0.000 0.458 66 E N 0.676 120.833 120.200 -0.071 0.000 2.481 66 E HA 0.424 4.774 4.350 0.001 0.000 0.263 66 E C 0.346 176.906 176.600 -0.067 0.000 0.992 66 E CA 1.146 57.504 56.400 -0.071 0.000 0.938 66 E CB 0.338 30.009 29.700 -0.049 0.000 0.933 66 E HN 1.192 nan 8.360 nan 0.000 0.453 67 G N 1.486 110.240 108.800 -0.078 0.000 2.341 67 G HA2 0.193 4.154 3.960 0.001 0.000 0.293 67 G HA3 0.193 4.154 3.960 0.001 0.000 0.293 67 G C -1.377 173.372 174.900 -0.251 0.000 1.298 67 G CA -1.080 43.883 45.100 -0.227 0.000 0.868 67 G HN 0.392 nan 8.290 nan 0.000 0.540 68 I N 0.731 121.082 120.570 -0.366 0.000 2.336 68 I HA 0.481 4.652 4.170 0.001 0.000 0.292 68 I C -0.849 175.065 176.117 -0.338 0.000 0.991 68 I CA -0.627 60.526 61.300 -0.245 0.000 1.227 68 I CB 1.236 39.156 38.000 -0.134 0.000 1.366 68 I HN 0.395 nan 8.210 nan 0.000 0.466 69 Y N 5.188 125.290 120.300 -0.329 0.000 2.468 69 Y HA 0.491 5.042 4.550 0.001 0.000 0.342 69 Y C 0.006 175.756 175.900 -0.250 0.000 1.021 69 Y CA -0.771 57.131 58.100 -0.331 0.000 1.079 69 Y CB 1.878 39.895 38.460 -0.739 0.000 1.226 69 Y HN 0.376 nan 8.280 nan 0.000 0.460 70 K N 2.371 122.755 120.400 -0.027 0.000 2.426 70 K HA 0.648 4.969 4.320 0.001 0.000 0.254 70 K C -2.028 174.611 176.600 0.066 0.000 0.936 70 K CA -0.595 55.585 56.287 -0.178 0.000 0.801 70 K CB 1.412 33.377 32.500 -0.892 0.000 1.139 70 K HN 0.541 nan 8.250 nan 0.000 0.424 71 V N 4.152 124.134 119.914 0.113 0.000 2.328 71 V HA 0.253 4.374 4.120 0.001 0.000 0.278 71 V C -0.417 175.693 176.094 0.027 0.000 1.021 71 V CA -0.698 61.668 62.300 0.110 0.000 0.838 71 V CB 1.127 33.025 31.823 0.125 0.000 0.999 71 V HN 0.772 nan 8.190 nan 0.000 0.447 72 E N 5.020 125.237 120.200 0.029 0.000 2.046 72 E HA 0.450 4.801 4.350 0.001 0.000 0.279 72 E C -0.750 175.825 176.600 -0.041 0.000 0.989 72 E CA -0.292 56.041 56.400 -0.112 0.000 0.798 72 E CB 1.362 30.922 29.700 -0.235 0.000 1.086 72 E HN 0.606 nan 8.360 nan 0.000 0.399 73 I N 2.593 123.128 120.570 -0.058 0.000 2.325 73 I HA 0.042 4.213 4.170 0.001 0.000 0.291 73 I C 0.381 176.499 176.117 0.001 0.000 1.019 73 I CA -0.468 60.805 61.300 -0.046 0.000 1.302 73 I CB 0.785 38.723 38.000 -0.104 0.000 1.401 73 I HN 0.380 nan 8.210 nan 0.000 0.485 74 D N 5.150 125.567 120.400 0.029 0.000 2.600 74 D HA -0.012 4.629 4.640 0.001 0.000 0.226 74 D C 1.515 177.849 176.300 0.057 0.000 1.119 74 D CA -0.052 53.992 54.000 0.073 0.000 1.051 74 D CB 0.463 41.318 40.800 0.091 0.000 1.106 74 D HN 0.670 nan 8.370 nan 0.000 0.491 75 T N -0.429 114.161 114.554 0.059 0.000 2.951 75 T HA -0.154 4.197 4.350 0.001 0.000 0.268 75 T C 1.778 176.612 174.700 0.223 0.000 1.073 75 T CA 0.743 62.890 62.100 0.078 0.000 1.134 75 T CB 0.006 68.943 68.868 0.116 0.000 0.884 75 T HN 0.267 nan 8.240 nan 0.000 0.479 76 K N 1.053 121.582 120.400 0.214 0.000 2.026 76 K HA -0.068 4.252 4.320 0.001 0.000 0.208 76 K C 2.546 179.254 176.600 0.179 0.000 1.048 76 K CA 1.459 57.880 56.287 0.222 0.000 0.929 76 K CB -0.326 32.251 32.500 0.128 0.000 0.713 76 K HN 0.334 nan 8.250 nan 0.000 0.439 77 S N 0.106 115.881 115.700 0.125 0.000 2.382 77 S HA -0.170 4.301 4.470 0.001 0.000 0.228 77 S C 1.565 176.205 174.600 0.065 0.000 1.027 77 S CA 1.224 59.476 58.200 0.086 0.000 0.991 77 S CB -0.469 62.773 63.200 0.071 0.000 0.823 77 S HN 0.424 nan 8.310 nan 0.000 0.469 78 Y N 0.885 121.139 120.300 -0.077 0.000 2.097 78 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 78 Y C 1.911 177.698 175.900 -0.189 0.000 1.152 78 Y CA 1.495 59.470 58.100 -0.208 0.000 1.136 78 Y CB -0.609 37.616 38.460 -0.392 0.000 0.975 78 Y HN 0.290 nan 8.280 nan 0.000 0.498 79 W N 0.782 122.101 121.300 0.032 0.000 2.381 79 W HA -0.136 4.525 4.660 0.001 0.000 0.301 79 W C 2.460 178.933 176.519 -0.076 0.000 1.205 79 W CA 1.223 58.545 57.345 -0.039 0.000 1.285 79 W CB -0.185 29.321 29.460 0.077 0.000 1.133 79 W HN -0.101 nan 8.180 nan 0.000 0.521 80 K N 0.093 120.599 120.400 0.176 0.000 2.057 80 K HA -0.152 4.169 4.320 0.001 0.000 0.207 80 K C 2.189 178.804 176.600 0.025 0.000 1.049 80 K CA 1.435 57.777 56.287 0.093 0.000 0.931 80 K CB -0.585 31.960 32.500 0.075 0.000 0.714 80 K HN 0.125 nan 8.250 nan 0.000 0.440 81 A N 1.101 123.899 122.820 -0.036 0.000 2.070 81 A HA -0.082 4.239 4.320 0.001 0.000 0.220 81 A C 1.847 179.378 177.584 -0.089 0.000 1.159 81 A CA 1.093 53.087 52.037 -0.071 0.000 0.656 81 A CB -0.363 18.573 19.000 -0.106 0.000 0.800 81 A HN 0.183 nan 8.150 nan 0.000 0.453 82 L N -1.446 119.712 121.223 -0.108 0.000 2.592 82 L HA 0.237 4.578 4.340 0.001 0.000 0.227 82 L C 1.554 178.444 176.870 0.033 0.000 1.127 82 L CA 0.498 55.303 54.840 -0.058 0.000 0.884 82 L CB -0.043 41.961 42.059 -0.090 0.000 1.065 82 L HN 0.549 nan 8.230 nan 0.000 0.457 83 G N 0.824 109.649 108.800 0.042 0.000 2.141 83 G HA2 -0.260 3.701 3.960 0.001 0.000 0.231 83 G HA3 -0.260 3.701 3.960 0.001 0.000 0.231 83 G C 0.037 174.981 174.900 0.074 0.000 0.984 83 G CA -0.277 44.853 45.100 0.050 0.000 0.660 83 G HN 0.263 nan 8.290 nan 0.000 0.525 84 I N 1.540 122.181 120.570 0.119 0.000 2.377 84 I HA 0.439 4.610 4.170 0.001 0.000 0.293 84 I C 0.232 176.411 176.117 0.103 0.000 0.987 84 I CA -0.671 60.697 61.300 0.113 0.000 1.185 84 I CB 2.035 40.120 38.000 0.142 0.000 1.341 84 I HN 0.025 nan 8.210 nan 0.000 0.455 85 S N 7.825 123.557 115.700 0.054 0.000 2.409 85 S HA 0.338 4.808 4.470 0.001 0.000 0.308 85 S C -2.103 172.462 174.600 -0.059 0.000 1.080 85 S CA -1.014 57.202 58.200 0.027 0.000 1.081 85 S CB 0.136 63.354 63.200 0.031 0.000 1.009 85 S HN 0.421 nan 8.310 nan 0.000 0.502 86 P HA 0.309 nan 4.420 nan 0.000 0.280 86 P C 0.607 177.678 177.300 -0.383 0.000 1.272 86 P CA -0.776 62.140 63.100 -0.307 0.000 0.819 86 P CB 0.717 32.345 31.700 -0.120 0.000 1.122 87 F N 0.558 120.016 119.950 -0.820 0.000 2.098 87 F HA -0.031 4.497 4.527 0.001 0.000 0.294 87 F C 1.038 176.577 175.800 -0.435 0.000 1.107 87 F CA 1.173 58.735 58.000 -0.731 0.000 1.234 87 F CB -0.846 37.596 39.000 -0.930 0.000 1.002 87 F HN 0.296 nan 8.300 nan 0.000 0.472 88 H N 0.576 119.611 119.070 -0.057 0.000 2.562 88 H HA 0.121 4.678 4.556 0.001 0.000 0.352 88 H C 1.300 176.546 175.328 -0.138 0.000 1.125 88 H CA -0.011 55.986 56.048 -0.084 0.000 1.379 88 H CB 0.661 30.529 29.762 0.177 0.000 1.464 88 H HN 0.088 nan 8.280 nan 0.000 0.563 89 E N 1.661 121.778 120.200 -0.139 0.000 2.107 89 E HA -0.078 4.273 4.350 0.001 0.000 0.191 89 E C 0.410 176.994 176.600 -0.026 0.000 0.982 89 E CA 1.181 57.499 56.400 -0.137 0.000 0.809 89 E CB 0.145 29.696 29.700 -0.248 0.000 0.756 89 E HN 0.791 nan 8.360 nan 0.000 0.459 90 H N -3.375 115.721 119.070 0.044 0.000 2.932 90 H HA 0.655 5.212 4.556 0.001 0.000 0.307 90 H C -1.368 173.854 175.328 -0.177 0.000 1.391 90 H CA -0.879 55.149 56.048 -0.034 0.000 1.130 90 H CB 0.980 30.721 29.762 -0.035 0.000 1.836 90 H HN -0.061 nan 8.280 nan 0.000 0.522 91 A N 0.967 123.701 122.820 -0.143 0.000 2.304 91 A HA 0.454 4.774 4.320 0.001 0.000 0.323 91 A C -0.450 177.068 177.584 -0.109 0.000 1.195 91 A CA -0.563 51.131 52.037 -0.571 0.000 0.826 91 A CB 1.196 19.592 19.000 -1.008 0.000 1.184 91 A HN 0.676 nan 8.150 nan 0.000 0.496 92 E N 1.730 121.951 120.200 0.035 0.000 2.210 92 E HA 0.574 4.925 4.350 0.001 0.000 0.266 92 E C -1.649 175.011 176.600 0.101 0.000 0.883 92 E CA -0.489 55.954 56.400 0.071 0.000 0.761 92 E CB 1.832 31.609 29.700 0.129 0.000 1.156 92 E HN 0.399 nan 8.360 nan 0.000 0.412 93 V N 4.800 124.770 119.914 0.094 0.000 2.378 93 V HA 0.383 4.503 4.120 0.001 0.000 0.288 93 V C -0.623 175.623 176.094 0.253 0.000 1.016 93 V CA -0.780 61.623 62.300 0.171 0.000 0.840 93 V CB 1.534 33.446 31.823 0.148 0.000 0.994 93 V HN 0.469 nan 8.190 nan 0.000 0.431 94 V N 6.645 126.716 119.914 0.261 0.000 2.487 94 V HA 0.728 4.848 4.120 0.001 0.000 0.298 94 V C -0.618 175.698 176.094 0.371 0.000 1.028 94 V CA -0.528 61.919 62.300 0.246 0.000 0.860 94 V CB 1.316 33.233 31.823 0.158 0.000 0.991 94 V HN 0.827 nan 8.190 nan 0.000 0.427 95 F N 1.058 121.084 119.950 0.127 0.000 2.641 95 F HA 0.697 5.224 4.527 0.001 0.000 0.308 95 F C -0.373 175.489 175.800 0.103 0.000 1.105 95 F CA -0.901 57.156 58.000 0.095 0.000 0.964 95 F CB 1.108 40.138 39.000 0.050 0.000 1.294 95 F HN 0.246 nan 8.300 nan 0.000 0.442 96 T N 2.605 117.245 114.554 0.143 0.000 2.851 96 T HA 0.657 5.007 4.350 0.001 0.000 0.298 96 T C 0.002 174.767 174.700 0.109 0.000 0.977 96 T CA 0.189 62.317 62.100 0.047 0.000 1.126 96 T CB 0.790 69.693 68.868 0.060 0.000 0.916 96 T HN 0.923 nan 8.240 nan 0.000 0.529 97 A N 3.582 126.377 122.820 -0.043 0.000 2.355 97 A HA 0.664 4.984 4.320 0.001 0.000 0.324 97 A C 0.671 178.209 177.584 -0.077 0.000 1.117 97 A CA -0.893 51.063 52.037 -0.136 0.000 0.785 97 A CB 0.450 19.063 19.000 -0.644 0.000 1.254 97 A HN 0.856 nan 8.150 nan 0.000 0.453 98 N N 0.668 119.426 118.700 0.097 0.000 2.708 98 N HA -0.197 4.543 4.740 0.001 0.000 0.251 98 N C 0.319 175.845 175.510 0.028 0.000 1.123 98 N CA 1.299 54.379 53.050 0.050 0.000 0.739 98 N CB -0.781 37.645 38.487 -0.103 0.000 1.113 98 N HN 0.936 nan 8.380 nan 0.000 0.561 99 D N -0.774 119.656 120.400 0.050 0.000 2.317 99 D HA -0.005 4.636 4.640 0.001 0.000 0.211 99 D C 0.597 176.915 176.300 0.030 0.000 0.966 99 D CA 0.656 54.673 54.000 0.028 0.000 0.876 99 D CB -0.205 40.612 40.800 0.030 0.000 0.927 99 D HN 0.169 nan 8.370 nan 0.000 0.519 100 S N -0.421 115.305 115.700 0.043 0.000 2.574 100 S HA 0.565 5.035 4.470 0.001 0.000 0.242 100 S C 0.675 175.291 174.600 0.027 0.000 0.982 100 S CA -0.110 58.109 58.200 0.032 0.000 0.977 100 S CB 0.705 63.925 63.200 0.033 0.000 0.814 100 S HN 0.772 nan 8.310 nan 0.000 0.464 101 G N 2.337 111.154 108.800 0.028 0.000 2.479 101 G HA2 -0.015 3.946 3.960 0.001 0.000 0.686 101 G HA3 -0.015 3.946 3.960 0.001 0.000 0.686 101 G C -3.571 171.350 174.900 0.036 0.000 1.295 101 G CA -1.389 43.726 45.100 0.025 0.000 0.922 101 G HN 0.065 nan 8.290 nan 0.000 0.582 102 P HA 0.454 nan 4.420 nan 0.000 0.271 102 P C -0.236 177.093 177.300 0.048 0.000 1.216 102 P CA -0.010 63.129 63.100 0.064 0.000 0.771 102 P CB 0.640 32.382 31.700 0.071 0.000 0.864 103 R N 2.424 122.964 120.500 0.067 0.000 2.867 103 R HA 0.503 4.843 4.340 0.001 0.000 0.268 103 R C 0.006 176.239 176.300 -0.113 0.000 1.014 103 R CA -0.983 55.042 56.100 -0.125 0.000 0.946 103 R CB 1.812 31.876 30.300 -0.393 0.000 1.208 103 R HN 0.459 nan 8.270 nan 0.000 0.477 104 R N 1.075 121.445 120.500 -0.216 0.000 2.312 104 R HA 0.403 4.744 4.340 0.001 0.000 0.311 104 R C -0.823 175.298 176.300 -0.298 0.000 1.004 104 R CA -0.402 55.638 56.100 -0.100 0.000 0.902 104 R CB 0.982 31.255 30.300 -0.045 0.000 1.073 104 R HN 0.444 nan 8.270 nan 0.000 0.457 105 Y N 0.421 120.753 120.300 0.054 0.000 2.341 105 Y HA 0.269 4.820 4.550 0.001 0.000 0.338 105 Y C 0.134 175.989 175.900 -0.075 0.000 0.965 105 Y CA -0.636 57.456 58.100 -0.014 0.000 1.108 105 Y CB 2.416 40.885 38.460 0.015 0.000 1.180 105 Y HN 0.412 nan 8.280 nan 0.000 0.458 106 T N 5.401 119.968 114.554 0.021 0.000 2.772 106 T HA 0.475 4.825 4.350 0.001 0.000 0.288 106 T C -0.450 174.217 174.700 -0.055 0.000 0.994 106 T CA -0.520 61.560 62.100 -0.033 0.000 0.951 106 T CB 0.313 69.155 68.868 -0.044 0.000 0.933 106 T HN 0.251 nan 8.240 nan 0.000 0.447 107 I N 3.360 123.882 120.570 -0.080 0.000 2.321 107 I HA 0.560 4.730 4.170 0.001 0.000 0.291 107 I C 0.428 176.502 176.117 -0.072 0.000 0.998 107 I CA -1.085 60.159 61.300 -0.093 0.000 1.227 107 I CB 0.578 38.512 38.000 -0.110 0.000 1.368 107 I HN 0.637 nan 8.210 nan 0.000 0.466 108 A N 5.671 128.461 122.820 -0.051 0.000 2.318 108 A HA 0.892 5.213 4.320 0.001 0.000 0.324 108 A C -0.286 177.288 177.584 -0.017 0.000 1.170 108 A CA -0.522 51.491 52.037 -0.039 0.000 0.810 108 A CB 1.245 20.229 19.000 -0.027 0.000 1.198 108 A HN 0.808 nan 8.150 nan 0.000 0.484 109 A N 1.931 124.736 122.820 -0.024 0.000 2.343 109 A HA 0.666 4.986 4.320 0.001 0.000 0.316 109 A C -1.144 176.448 177.584 0.013 0.000 1.104 109 A CA -0.429 51.612 52.037 0.007 0.000 0.768 109 A CB 0.968 19.946 19.000 -0.037 0.000 1.213 109 A HN 1.424 nan 8.150 nan 0.000 0.456 110 L N 3.554 124.820 121.223 0.072 0.000 2.305 110 L HA 0.651 4.991 4.340 0.001 0.000 0.284 110 L C -1.162 175.809 176.870 0.168 0.000 1.013 110 L CA -0.227 54.666 54.840 0.088 0.000 0.819 110 L CB 0.928 43.036 42.059 0.082 0.000 1.227 110 L HN 0.611 nan 8.230 nan 0.000 0.417 111 L N 4.600 125.940 121.223 0.194 0.000 2.307 111 L HA 0.665 5.005 4.340 0.001 0.000 0.284 111 L C -0.097 177.130 176.870 0.595 0.000 1.023 111 L CA -0.351 54.719 54.840 0.384 0.000 0.810 111 L CB 1.611 43.839 42.059 0.281 0.000 1.231 111 L HN 0.626 nan 8.230 nan 0.000 0.423 112 S N 2.294 118.304 115.700 0.516 0.000 2.634 112 S HA 0.464 4.935 4.470 0.001 0.000 0.296 112 S C -2.060 172.452 174.600 -0.147 0.000 1.104 112 S CA -1.032 57.321 58.200 0.255 0.000 0.920 112 S CB 2.398 65.683 63.200 0.142 0.000 1.111 112 S HN 0.357 nan 8.310 nan 0.000 0.493 113 P HA -0.021 nan 4.420 nan 0.000 0.218 113 P C 0.002 177.115 177.300 -0.312 0.000 1.149 113 P CA 1.276 63.837 63.100 -0.900 0.000 0.817 113 P CB 0.058 31.362 31.700 -0.660 0.000 0.785 114 Y N -1.940 118.301 120.300 -0.099 0.000 2.660 114 Y HA 0.457 5.008 4.550 0.001 0.000 0.254 114 Y C 0.582 176.561 175.900 0.131 0.000 1.176 114 Y CA -0.091 58.011 58.100 0.003 0.000 1.195 114 Y CB 0.608 38.992 38.460 -0.127 0.000 1.190 114 Y HN -0.191 nan 8.280 nan 0.000 0.535 115 S N 0.167 116.065 115.700 0.329 0.000 2.543 115 S HA 0.609 5.080 4.470 0.001 0.000 0.274 115 S C -1.794 172.948 174.600 0.237 0.000 1.149 115 S CA -0.538 57.804 58.200 0.236 0.000 0.866 115 S CB 0.675 63.940 63.200 0.108 0.000 1.111 115 S HN 0.204 nan 8.310 nan 0.000 0.457 116 Y N 0.321 120.626 120.300 0.009 0.000 2.562 116 Y HA 0.848 5.398 4.550 0.001 0.000 0.345 116 Y C -0.658 175.237 175.900 -0.009 0.000 1.045 116 Y CA -0.919 57.181 58.100 -0.000 0.000 1.028 116 Y CB 1.264 39.697 38.460 -0.046 0.000 1.297 116 Y HN 0.534 nan 8.280 nan 0.000 0.463 117 S N 1.318 117.113 115.700 0.158 0.000 2.500 117 S HA 0.718 5.188 4.470 0.001 0.000 0.301 117 S C -1.296 173.400 174.600 0.160 0.000 1.092 117 S CA -0.306 57.940 58.200 0.076 0.000 1.030 117 S CB 1.623 64.850 63.200 0.046 0.000 1.031 117 S HN 0.997 nan 8.310 nan 0.000 0.483 118 T N 2.480 117.109 114.554 0.125 0.000 2.886 118 T HA 0.676 5.027 4.350 0.001 0.000 0.292 118 T C -0.968 173.759 174.700 0.045 0.000 1.012 118 T CA -0.251 61.910 62.100 0.102 0.000 0.982 118 T CB 1.709 70.662 68.868 0.142 0.000 1.018 118 T HN 0.642 nan 8.240 nan 0.000 0.451 119 T N 2.014 116.578 114.554 0.016 0.000 2.896 119 T HA 0.789 5.140 4.350 0.001 0.000 0.297 119 T C -1.497 173.185 174.700 -0.030 0.000 1.108 119 T CA -0.400 61.699 62.100 -0.002 0.000 1.004 119 T CB 1.346 70.215 68.868 0.000 0.000 1.159 119 T HN 0.896 nan 8.240 nan 0.000 0.499 120 A N 2.421 125.219 122.820 -0.036 0.000 2.343 120 A HA 0.749 5.070 4.320 0.001 0.000 0.316 120 A C -0.983 176.581 177.584 -0.033 0.000 1.104 120 A CA -0.531 51.473 52.037 -0.055 0.000 0.768 120 A CB 1.256 20.207 19.000 -0.082 0.000 1.213 120 A HN 0.684 nan 8.150 nan 0.000 0.456 121 V N 3.143 123.034 119.914 -0.038 0.000 2.347 121 V HA 0.433 4.554 4.120 0.001 0.000 0.280 121 V C -0.371 175.676 176.094 -0.078 0.000 1.021 121 V CA -0.441 61.832 62.300 -0.045 0.000 0.847 121 V CB 1.232 33.031 31.823 -0.040 0.000 0.990 121 V HN 0.613 nan 8.190 nan 0.000 0.444 122 V N 4.687 124.539 119.914 -0.104 0.000 2.409 122 V HA 0.645 4.766 4.120 0.001 0.000 0.291 122 V C 0.243 176.228 176.094 -0.181 0.000 1.020 122 V CA -0.335 61.831 62.300 -0.224 0.000 0.848 122 V CB 1.946 33.647 31.823 -0.205 0.000 0.990 122 V HN 1.010 nan 8.190 nan 0.000 0.430 123 T N 0.703 115.133 114.554 -0.206 0.000 2.887 123 T HA 0.491 4.841 4.350 0.001 0.000 0.288 123 T C -0.535 174.089 174.700 -0.127 0.000 1.021 123 T CA -0.828 61.196 62.100 -0.127 0.000 1.000 123 T CB 1.957 70.775 68.868 -0.082 0.000 1.034 123 T HN 0.397 nan 8.240 nan 0.000 0.467 124 N N 3.552 122.205 118.700 -0.078 0.000 2.439 124 N HA 0.369 5.109 4.740 0.001 0.000 0.249 124 N C -1.679 173.810 175.510 -0.034 0.000 1.003 124 N CA -1.438 51.579 53.050 -0.055 0.000 0.942 124 N CB 0.381 38.846 38.487 -0.037 0.000 1.115 124 N HN 0.624 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.704 31.700 0.007 0.000 0.726