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 2noy_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGSSPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 175.004 174.990 0.024 0.000 1.270 10 C CA 0.000 59.032 59.018 0.024 0.000 1.963 10 C CB 0.000 27.770 27.740 0.051 0.000 2.134 11 P HA 0.203 nan 4.420 nan 0.000 0.251 11 P C -0.156 177.134 177.300 -0.017 0.000 1.223 11 P CA 0.302 63.443 63.100 0.068 0.000 0.796 11 P CB 0.365 32.191 31.700 0.209 0.000 1.068 12 L N 0.168 121.279 121.223 -0.187 0.000 2.439 12 L HA 0.621 4.961 4.340 0.000 0.000 0.270 12 L C -1.150 175.632 176.870 -0.147 0.000 0.972 12 L CA -0.739 53.968 54.840 -0.223 0.000 0.836 12 L CB 1.991 43.730 42.059 -0.533 0.000 1.255 12 L HN -0.224 nan 8.230 nan 0.000 0.404 13 M N 5.279 124.810 119.600 -0.114 0.000 2.457 13 M HA 0.663 5.143 4.480 0.000 0.000 0.300 13 M C -1.922 174.275 176.300 -0.171 0.000 1.141 13 M CA -0.604 54.586 55.300 -0.183 0.000 0.901 13 M CB 2.270 34.763 32.600 -0.179 0.000 1.687 13 M HN 0.370 nan 8.290 nan 0.000 0.449 14 V N 4.077 123.862 119.914 -0.215 0.000 2.656 14 V HA 0.590 4.710 4.120 0.000 0.000 0.307 14 V C -0.748 175.235 176.094 -0.184 0.000 1.051 14 V CA -0.821 61.381 62.300 -0.163 0.000 0.893 14 V CB 2.211 33.954 31.823 -0.133 0.000 0.999 14 V HN 0.853 nan 8.190 nan 0.000 0.426 15 K N 3.377 123.693 120.400 -0.140 0.000 2.507 15 K HA 0.796 5.116 4.320 0.000 0.000 0.251 15 K C -2.000 174.534 176.600 -0.111 0.000 0.943 15 K CA -0.449 55.762 56.287 -0.127 0.000 0.794 15 K CB 2.255 34.694 32.500 -0.100 0.000 1.188 15 K HN 0.479 nan 8.250 nan 0.000 0.428 16 V N 5.524 125.360 119.914 -0.129 0.000 2.588 16 V HA 0.510 4.631 4.120 0.000 0.000 0.304 16 V C -0.588 175.416 176.094 -0.150 0.000 1.042 16 V CA -0.873 61.334 62.300 -0.155 0.000 0.877 16 V CB 1.546 33.230 31.823 -0.233 0.000 0.996 16 V HN 0.695 nan 8.190 nan 0.000 0.425 17 L N 3.014 124.171 121.223 -0.111 0.000 2.354 17 L HA 0.649 4.989 4.340 0.000 0.000 0.269 17 L C -0.781 176.062 176.870 -0.044 0.000 1.005 17 L CA -0.594 54.207 54.840 -0.065 0.000 0.819 17 L CB 2.325 44.379 42.059 -0.008 0.000 1.311 17 L HN 0.567 nan 8.230 nan 0.000 0.423 18 D N 1.207 121.611 120.400 0.007 0.000 2.373 18 D HA 0.358 4.998 4.640 0.000 0.000 0.227 18 D C 0.369 176.793 176.300 0.208 0.000 1.091 18 D CA -0.289 53.791 54.000 0.132 0.000 0.840 18 D CB 2.252 43.147 40.800 0.158 0.000 1.060 18 D HN 0.622 nan 8.370 nan 0.000 0.502 19 A N 3.436 126.424 122.820 0.280 0.000 2.169 19 A HA 0.027 4.348 4.320 0.000 0.000 0.212 19 A C 1.957 179.659 177.584 0.196 0.000 1.153 19 A CA 0.422 52.581 52.037 0.203 0.000 0.756 19 A CB 0.099 19.207 19.000 0.180 0.000 0.813 19 A HN 0.489 nan 8.150 nan 0.000 0.471 20 V N -0.307 119.776 119.914 0.281 0.000 2.302 20 V HA -0.137 3.983 4.120 0.000 0.000 0.243 20 V C 2.406 178.605 176.094 0.176 0.000 1.036 20 V CA 2.026 64.460 62.300 0.223 0.000 1.020 20 V CB -0.588 31.414 31.823 0.299 0.000 0.657 20 V HN 0.518 nan 8.190 nan 0.000 0.453 21 R N -0.298 120.321 120.500 0.198 0.000 2.290 21 R HA 0.293 4.633 4.340 0.000 0.000 0.197 21 R C 1.319 177.682 176.300 0.105 0.000 0.913 21 R CA 0.599 56.783 56.100 0.139 0.000 1.040 21 R CB 0.430 30.816 30.300 0.144 0.000 0.992 21 R HN 0.564 nan 8.270 nan 0.000 0.500 22 G N 1.945 110.810 108.800 0.109 0.000 2.333 22 G HA2 -0.284 3.676 3.960 0.000 0.000 0.296 22 G HA3 -0.284 3.676 3.960 0.000 0.000 0.296 22 G C -0.197 174.740 174.900 0.061 0.000 1.059 22 G CA 0.579 45.725 45.100 0.077 0.000 1.050 22 G HN 0.425 nan 8.290 nan 0.000 0.508 23 S N -1.590 114.149 115.700 0.065 0.000 2.651 23 S HA 0.878 5.349 4.470 0.000 0.000 0.279 23 S C -3.066 171.548 174.600 0.022 0.000 1.148 23 S CA -1.662 56.565 58.200 0.045 0.000 0.837 23 S CB 2.862 66.096 63.200 0.057 0.000 1.138 23 S HN 0.078 nan 8.310 nan 0.000 0.478 24 P HA 0.305 nan 4.420 nan 0.000 0.266 24 P C -1.007 176.262 177.300 -0.051 0.000 1.195 24 P CA 0.026 63.107 63.100 -0.030 0.000 0.768 24 P CB 0.223 31.911 31.700 -0.020 0.000 0.838 25 A N 4.372 127.097 122.820 -0.159 0.000 2.294 25 A HA 0.422 4.743 4.320 0.000 0.000 0.316 25 A C 0.053 177.509 177.584 -0.213 0.000 1.359 25 A CA -0.488 51.349 52.037 -0.335 0.000 0.956 25 A CB -0.718 17.799 19.000 -0.806 0.000 1.155 25 A HN 0.455 nan 8.150 nan 0.000 0.544 26 I N 2.055 122.607 120.570 -0.029 0.000 2.499 26 I HA 0.232 4.402 4.170 0.000 0.000 0.296 26 I C 0.324 176.455 176.117 0.023 0.000 0.992 26 I CA -0.425 60.871 61.300 -0.007 0.000 1.297 26 I CB 0.811 38.824 38.000 0.023 0.000 1.410 26 I HN 0.734 nan 8.210 nan 0.000 0.507 27 N N 1.729 120.421 118.700 -0.013 0.000 2.782 27 N HA -0.135 4.605 4.740 0.000 0.000 0.251 27 N C -0.619 174.887 175.510 -0.006 0.000 1.101 27 N CA 0.395 53.442 53.050 -0.004 0.000 0.764 27 N CB -1.373 37.124 38.487 0.018 0.000 1.122 27 N HN 0.276 nan 8.380 nan 0.000 0.561 28 V N 0.778 120.656 119.914 -0.060 0.000 2.508 28 V HA 0.481 4.602 4.120 0.000 0.000 0.281 28 V C 1.169 177.218 176.094 -0.076 0.000 1.041 28 V CA -0.440 61.808 62.300 -0.087 0.000 1.016 28 V CB 1.248 32.935 31.823 -0.228 0.000 0.984 28 V HN 0.369 nan 8.190 nan 0.000 0.478 29 A N 5.630 128.431 122.820 -0.033 0.000 2.401 29 A HA 0.620 4.940 4.320 0.000 0.000 0.259 29 A C -0.366 177.193 177.584 -0.042 0.000 1.103 29 A CA -0.227 51.788 52.037 -0.036 0.000 0.789 29 A CB 0.447 19.481 19.000 0.057 0.000 1.035 29 A HN 0.718 nan 8.150 nan 0.000 0.491 30 V N 4.707 124.534 119.914 -0.145 0.000 2.577 30 V HA 0.374 4.494 4.120 0.000 0.000 0.303 30 V C -0.547 175.370 176.094 -0.296 0.000 1.042 30 V CA -0.577 61.645 62.300 -0.129 0.000 0.872 30 V CB 1.498 33.242 31.823 -0.131 0.000 0.998 30 V HN 0.960 nan 8.190 nan 0.000 0.423 31 H N 2.862 121.878 119.070 -0.091 0.000 2.495 31 H HA 0.676 5.232 4.556 0.000 0.000 0.348 31 H C -1.093 174.070 175.328 -0.276 0.000 1.113 31 H CA -0.526 55.385 56.048 -0.228 0.000 1.195 31 H CB 2.652 32.273 29.762 -0.235 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.509 32 V N 4.309 124.042 119.914 -0.302 0.000 2.555 32 V HA 0.376 4.496 4.120 0.000 0.000 0.302 32 V C -0.599 175.332 176.094 -0.272 0.000 1.038 32 V CA -0.657 61.591 62.300 -0.086 0.000 0.887 32 V CB 1.242 33.181 31.823 0.193 0.000 0.991 32 V HN 0.501 nan 8.190 nan 0.000 0.434 33 F N 2.415 122.493 119.950 0.213 0.000 2.563 33 F HA 0.715 5.242 4.527 0.001 0.000 0.316 33 F C 0.090 176.029 175.800 0.231 0.000 1.076 33 F CA -0.784 57.367 58.000 0.251 0.000 0.921 33 F CB 2.053 41.160 39.000 0.178 0.000 1.209 33 F HN 0.341 nan 8.300 nan 0.000 0.462 34 R N 1.944 122.637 120.500 0.322 0.000 2.514 34 R HA 0.396 4.736 4.340 0.000 0.000 0.301 34 R C -0.853 175.450 176.300 0.006 0.000 0.962 34 R CA -0.865 55.159 56.100 -0.126 0.000 0.882 34 R CB 1.389 31.423 30.300 -0.443 0.000 1.143 34 R HN 0.695 nan 8.270 nan 0.000 0.452 35 K N 2.680 122.909 120.400 -0.286 0.000 2.383 35 K HA 0.208 4.528 4.320 0.000 0.000 0.286 35 K C -0.632 175.727 176.600 -0.402 0.000 1.051 35 K CA -0.053 55.824 56.287 -0.683 0.000 0.974 35 K CB 0.941 32.906 32.500 -0.891 0.000 0.968 35 K HN 0.674 nan 8.250 nan 0.000 0.475 36 A N 3.226 125.847 122.820 -0.332 0.000 2.257 36 A HA 0.445 4.765 4.320 0.000 0.000 0.289 36 A C 1.059 178.514 177.584 -0.216 0.000 1.095 36 A CA 0.231 52.143 52.037 -0.207 0.000 0.836 36 A CB 0.771 19.693 19.000 -0.131 0.000 1.111 36 A HN 0.912 nan 8.150 nan 0.000 0.497 37 A N 0.204 122.933 122.820 -0.151 0.000 2.024 37 A HA -0.134 4.186 4.320 0.000 0.000 0.220 37 A C 1.373 178.877 177.584 -0.133 0.000 1.164 37 A CA 2.076 54.032 52.037 -0.134 0.000 0.643 37 A CB -0.708 18.235 19.000 -0.095 0.000 0.806 37 A HN 0.895 nan 8.150 nan 0.000 0.451 38 D N -2.033 118.288 120.400 -0.131 0.000 2.363 38 D HA -0.004 4.636 4.640 0.000 0.000 0.220 38 D C -0.086 176.117 176.300 -0.163 0.000 0.994 38 D CA 0.855 54.783 54.000 -0.121 0.000 0.890 38 D CB -0.266 40.479 40.800 -0.092 0.000 0.906 38 D HN 0.324 nan 8.370 nan 0.000 0.530 39 D N -1.036 119.221 120.400 -0.239 0.000 2.981 39 D HA -0.143 4.497 4.640 0.000 0.000 0.203 39 D C -0.060 175.973 176.300 -0.446 0.000 1.049 39 D CA 1.368 55.164 54.000 -0.339 0.000 1.003 39 D CB -1.917 38.741 40.800 -0.236 0.000 1.085 39 D HN 0.580 nan 8.370 nan 0.000 0.432 40 T N -3.002 111.343 114.554 -0.349 0.000 2.874 40 T HA 0.481 4.831 4.350 0.000 0.000 0.281 40 T C 0.122 174.583 174.700 -0.398 0.000 0.994 40 T CA -0.538 61.376 62.100 -0.309 0.000 1.015 40 T CB 1.041 69.837 68.868 -0.119 0.000 1.028 40 T HN 0.173 nan 8.240 nan 0.000 0.523 41 W N 1.055 122.312 121.300 -0.072 0.000 2.308 41 W HA 0.414 5.074 4.660 0.000 0.000 0.311 41 W C 0.534 177.127 176.519 0.123 0.000 1.088 41 W CA -0.707 56.612 57.345 -0.043 0.000 1.309 41 W CB 0.609 29.910 29.460 -0.265 0.000 1.229 41 W HN 0.734 nan 8.180 nan 0.000 0.427 42 E N 5.283 125.719 120.200 0.392 0.000 2.152 42 E HA 0.174 4.525 4.350 0.000 0.000 0.285 42 E C -2.001 174.877 176.600 0.463 0.000 1.043 42 E CA -2.241 54.359 56.400 0.332 0.000 0.839 42 E CB 0.859 30.666 29.700 0.179 0.000 1.069 42 E HN -0.050 nan 8.360 nan 0.000 0.399 43 P HA -0.129 nan 4.420 nan 0.000 0.263 43 P C -0.802 176.588 177.300 0.149 0.000 1.175 43 P CA 0.667 63.834 63.100 0.111 0.000 0.761 43 P CB 0.305 32.063 31.700 0.096 0.000 0.794 44 F N 3.281 123.170 119.950 -0.102 0.000 2.577 44 F HA 0.589 5.116 4.527 0.000 0.000 0.282 44 F C -0.141 175.634 175.800 -0.042 0.000 0.957 44 F CA 0.588 58.590 58.000 0.004 0.000 1.168 44 F CB 0.437 39.513 39.000 0.126 0.000 0.958 44 F HN 0.398 nan 8.300 nan 0.000 0.702 45 A N -0.050 122.644 122.820 -0.210 0.000 2.597 45 A HA 0.676 4.996 4.320 0.000 0.000 0.292 45 A C -1.064 176.367 177.584 -0.255 0.000 1.057 45 A CA 0.094 51.945 52.037 -0.310 0.000 0.674 45 A CB 0.591 19.351 19.000 -0.400 0.000 1.278 45 A HN 0.720 nan 8.150 nan 0.000 0.416 46 S N -0.683 114.850 115.700 -0.277 0.000 2.611 46 S HA 0.969 5.439 4.470 0.000 0.000 0.268 46 S C -0.269 174.149 174.600 -0.304 0.000 1.156 46 S CA 0.076 58.044 58.200 -0.386 0.000 0.817 46 S CB 0.994 63.799 63.200 -0.657 0.000 1.122 46 S HN 2.748 nan 8.310 nan 0.000 0.466 47 G N 0.182 108.787 108.800 -0.325 0.000 2.349 47 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 47 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 47 G C -2.380 172.407 174.900 -0.188 0.000 1.380 47 G CA -0.909 44.065 45.100 -0.210 0.000 0.811 47 G HN 0.715 nan 8.290 nan 0.000 0.519 48 K N 0.449 120.774 120.400 -0.126 0.000 2.316 48 K HA 0.612 4.932 4.320 0.000 0.000 0.251 48 K C 0.192 176.738 176.600 -0.089 0.000 0.934 48 K CA -0.627 55.602 56.287 -0.098 0.000 0.802 48 K CB 1.925 34.385 32.500 -0.065 0.000 1.171 48 K HN 0.786 nan 8.250 nan 0.000 0.426 49 T N -0.556 113.941 114.554 -0.095 0.000 2.940 49 T HA 0.044 4.394 4.350 0.000 0.000 0.309 49 T C 0.828 175.493 174.700 -0.059 0.000 1.056 49 T CA -0.680 61.364 62.100 -0.093 0.000 1.137 49 T CB 0.810 69.604 68.868 -0.123 0.000 0.976 49 T HN 0.586 nan 8.240 nan 0.000 0.547 50 S N 1.688 117.365 115.700 -0.039 0.000 2.625 50 S HA 0.097 4.567 4.470 0.000 0.000 0.258 50 S C 1.402 175.993 174.600 -0.015 0.000 1.256 50 S CA -0.129 58.062 58.200 -0.015 0.000 0.983 50 S CB 0.245 63.452 63.200 0.012 0.000 1.032 50 S HN 0.943 nan 8.310 nan 0.000 0.572 51 E N -0.010 120.187 120.200 -0.005 0.000 2.333 51 E HA -0.118 4.232 4.350 0.000 0.000 0.198 51 E C 1.381 177.980 176.600 -0.002 0.000 1.007 51 E CA 1.236 57.635 56.400 -0.002 0.000 0.845 51 E CB -0.377 29.324 29.700 0.001 0.000 0.766 51 E HN 0.645 nan 8.360 nan 0.000 0.507 52 S N -0.629 115.071 115.700 0.001 0.000 2.597 52 S HA 0.347 4.817 4.470 0.000 0.000 0.224 52 S C 1.484 176.074 174.600 -0.017 0.000 0.955 52 S CA -0.025 58.176 58.200 0.002 0.000 0.933 52 S CB 0.280 63.493 63.200 0.021 0.000 0.788 52 S HN 0.586 nan 8.310 nan 0.000 0.488 53 G N 0.410 109.187 108.800 -0.039 0.000 2.155 53 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 53 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 53 G C -0.259 174.584 174.900 -0.096 0.000 0.983 53 G CA 0.389 45.441 45.100 -0.080 0.000 0.676 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -1.036 119.120 120.200 -0.074 0.000 2.207 54 E HA 0.701 5.051 4.350 0.000 0.000 0.270 54 E C -0.799 175.703 176.600 -0.164 0.000 0.927 54 E CA -1.025 55.291 56.400 -0.140 0.000 0.799 54 E CB 2.031 31.685 29.700 -0.077 0.000 1.172 54 E HN 0.181 nan 8.360 nan 0.000 0.404 55 L N 3.593 124.639 121.223 -0.296 0.000 2.415 55 L HA 0.310 4.650 4.340 0.000 0.000 0.268 55 L C -1.334 175.339 176.870 -0.327 0.000 0.984 55 L CA -0.267 54.439 54.840 -0.223 0.000 0.853 55 L CB 0.595 42.551 42.059 -0.171 0.000 1.215 55 L HN 0.595 nan 8.230 nan 0.000 0.419 56 H N 3.004 122.029 119.070 -0.076 0.000 2.630 56 H HA 0.547 5.104 4.556 0.000 0.000 0.343 56 H C 0.705 175.982 175.328 -0.085 0.000 1.232 56 H CA -0.121 55.883 56.048 -0.074 0.000 1.294 56 H CB 1.724 31.451 29.762 -0.059 0.000 1.746 56 H HN 0.761 nan 8.280 nan 0.000 0.593 57 G N 0.770 109.600 108.800 0.050 0.000 2.198 57 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 57 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 57 G C 0.980 175.832 174.900 -0.079 0.000 1.025 57 G CA 0.618 45.708 45.100 -0.017 0.000 0.769 57 G HN 0.524 nan 8.290 nan 0.000 0.507 58 L N -1.209 119.948 121.223 -0.110 0.000 2.109 58 L HA 0.199 4.540 4.340 0.000 0.000 0.207 58 L C 1.752 178.490 176.870 -0.220 0.000 1.086 58 L CA 1.859 56.600 54.840 -0.165 0.000 0.760 58 L CB -0.023 41.946 42.059 -0.151 0.000 0.910 58 L HN 0.478 nan 8.230 nan 0.000 0.437 59 T N -2.214 112.239 114.554 -0.168 0.000 2.671 59 T HA 0.455 4.805 4.350 0.000 0.000 0.300 59 T C -0.932 173.744 174.700 -0.041 0.000 1.238 59 T CA -0.154 61.865 62.100 -0.136 0.000 1.020 59 T CB 1.708 70.571 68.868 -0.008 0.000 1.503 59 T HN 0.152 nan 8.240 nan 0.000 0.497 60 T N -0.994 113.591 114.554 0.052 0.000 2.916 60 T HA 0.543 4.894 4.350 0.000 0.000 0.292 60 T C 0.829 175.635 174.700 0.177 0.000 1.064 60 T CA -0.691 61.458 62.100 0.081 0.000 1.011 60 T CB 1.678 70.581 68.868 0.059 0.000 1.152 60 T HN 0.631 nan 8.240 nan 0.000 0.510 61 E N 0.356 120.649 120.200 0.156 0.000 2.097 61 E HA -0.189 4.162 4.350 0.000 0.000 0.196 61 E C 1.882 178.596 176.600 0.190 0.000 1.000 61 E CA 1.515 58.031 56.400 0.192 0.000 0.804 61 E CB 0.039 29.817 29.700 0.130 0.000 0.740 61 E HN 0.665 nan 8.360 nan 0.000 0.454 62 E N 0.831 121.119 120.200 0.147 0.000 2.077 62 E HA -0.188 4.162 4.350 0.000 0.000 0.193 62 E C 1.912 178.616 176.600 0.173 0.000 0.989 62 E CA 1.015 57.493 56.400 0.129 0.000 0.800 62 E CB -0.137 29.619 29.700 0.094 0.000 0.746 62 E HN 0.432 nan 8.360 nan 0.000 0.452 63 E N -0.053 120.285 120.200 0.229 0.000 2.216 63 E HA -0.062 4.288 4.350 0.000 0.000 0.192 63 E C 0.479 177.369 176.600 0.483 0.000 0.988 63 E CA 0.007 56.599 56.400 0.320 0.000 0.834 63 E CB -0.004 29.874 29.700 0.295 0.000 0.772 63 E HN 0.028 nan 8.360 nan 0.000 0.479 64 F N 3.006 123.106 119.950 0.250 0.000 2.606 64 F HA 0.114 4.641 4.527 0.000 0.000 0.347 64 F C 0.217 176.092 175.800 0.125 0.000 1.207 64 F CA -1.329 56.781 58.000 0.183 0.000 1.306 64 F CB -0.345 38.730 39.000 0.124 0.000 1.657 64 F HN -0.313 nan 8.300 nan 0.000 0.606 65 V N 0.178 120.119 119.914 0.045 0.000 3.133 65 V HA 0.286 4.407 4.120 0.000 0.000 0.305 65 V C 0.542 176.547 176.094 -0.148 0.000 1.084 65 V CA -1.128 61.143 62.300 -0.048 0.000 1.089 65 V CB 0.503 32.334 31.823 0.014 0.000 1.073 65 V HN 0.443 nan 8.190 nan 0.000 0.477 66 E N 1.186 121.315 120.200 -0.117 0.000 2.481 66 E HA 0.439 4.789 4.350 0.000 0.000 0.263 66 E C 0.396 176.933 176.600 -0.106 0.000 0.992 66 E CA 1.083 57.422 56.400 -0.102 0.000 0.938 66 E CB 0.404 30.068 29.700 -0.061 0.000 0.933 66 E HN 1.223 nan 8.360 nan 0.000 0.453 67 G N 1.506 110.237 108.800 -0.114 0.000 2.324 67 G HA2 0.242 4.202 3.960 0.000 0.000 0.293 67 G HA3 0.242 4.202 3.960 0.000 0.000 0.293 67 G C -1.447 173.286 174.900 -0.278 0.000 1.297 67 G CA -1.069 43.873 45.100 -0.263 0.000 0.853 67 G HN 0.384 nan 8.290 nan 0.000 0.535 68 I N 0.675 121.011 120.570 -0.389 0.000 2.354 68 I HA 0.503 4.673 4.170 0.000 0.000 0.292 68 I C -0.914 174.996 176.117 -0.344 0.000 0.989 68 I CA -0.680 60.474 61.300 -0.243 0.000 1.188 68 I CB 1.455 39.396 38.000 -0.098 0.000 1.342 68 I HN 0.418 nan 8.210 nan 0.000 0.457 69 Y N 4.885 124.961 120.300 -0.374 0.000 2.509 69 Y HA 0.528 5.078 4.550 0.000 0.000 0.341 69 Y C -0.066 175.620 175.900 -0.355 0.000 1.038 69 Y CA -0.797 57.080 58.100 -0.372 0.000 1.089 69 Y CB 1.967 39.992 38.460 -0.725 0.000 1.241 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.675 122.036 120.400 -0.065 0.000 2.397 70 K HA 0.732 5.052 4.320 0.000 0.000 0.253 70 K C -2.127 174.522 176.600 0.082 0.000 0.932 70 K CA -0.627 55.530 56.287 -0.217 0.000 0.795 70 K CB 1.504 33.424 32.500 -0.967 0.000 1.159 70 K HN 0.520 nan 8.250 nan 0.000 0.424 71 V N 3.694 123.681 119.914 0.121 0.000 2.378 71 V HA 0.276 4.396 4.120 0.000 0.000 0.288 71 V C -0.669 175.468 176.094 0.072 0.000 1.016 71 V CA -0.697 61.687 62.300 0.140 0.000 0.840 71 V CB 1.271 33.196 31.823 0.169 0.000 0.994 71 V HN 0.827 nan 8.190 nan 0.000 0.431 72 E N 4.579 124.838 120.200 0.099 0.000 2.113 72 E HA 0.559 4.909 4.350 0.000 0.000 0.273 72 E C -1.055 175.560 176.600 0.026 0.000 0.924 72 E CA -0.466 55.944 56.400 0.017 0.000 0.764 72 E CB 1.214 30.930 29.700 0.026 0.000 1.104 72 E HN 0.634 nan 8.360 nan 0.000 0.406 73 I N 3.741 124.299 120.570 -0.019 0.000 2.336 73 I HA 0.158 4.328 4.170 0.000 0.000 0.292 73 I C -0.177 175.946 176.117 0.010 0.000 0.991 73 I CA -0.499 60.781 61.300 -0.034 0.000 1.227 73 I CB 1.316 39.248 38.000 -0.113 0.000 1.366 73 I HN 0.380 nan 8.210 nan 0.000 0.466 74 D N 5.785 126.204 120.400 0.032 0.000 2.631 74 D HA 0.036 4.676 4.640 0.000 0.000 0.227 74 D C 1.491 177.829 176.300 0.063 0.000 1.146 74 D CA 0.119 54.166 54.000 0.080 0.000 1.009 74 D CB 0.817 41.677 40.800 0.101 0.000 1.057 74 D HN 0.670 nan 8.370 nan 0.000 0.509 75 T N -1.643 112.949 114.554 0.064 0.000 2.867 75 T HA -0.181 4.169 4.350 0.000 0.000 0.268 75 T C 1.751 176.583 174.700 0.219 0.000 1.057 75 T CA 0.669 62.818 62.100 0.082 0.000 1.136 75 T CB 0.272 69.225 68.868 0.142 0.000 0.874 75 T HN 0.167 nan 8.240 nan 0.000 0.466 76 K N 0.976 121.505 120.400 0.215 0.000 2.026 76 K HA -0.073 4.247 4.320 0.000 0.000 0.208 76 K C 2.637 179.345 176.600 0.179 0.000 1.048 76 K CA 1.464 57.886 56.287 0.225 0.000 0.929 76 K CB -0.339 32.239 32.500 0.130 0.000 0.713 76 K HN 0.335 nan 8.250 nan 0.000 0.439 77 S N 0.139 115.912 115.700 0.121 0.000 2.370 77 S HA -0.195 4.275 4.470 0.000 0.000 0.226 77 S C 1.576 176.210 174.600 0.057 0.000 1.033 77 S CA 1.412 59.661 58.200 0.082 0.000 1.011 77 S CB -0.514 62.727 63.200 0.069 0.000 0.852 77 S HN 0.403 nan 8.310 nan 0.000 0.457 78 Y N 0.972 121.214 120.300 -0.096 0.000 2.053 78 Y HA -0.257 4.293 4.550 0.000 0.000 0.277 78 Y C 1.956 177.735 175.900 -0.201 0.000 1.159 78 Y CA 1.575 59.529 58.100 -0.244 0.000 1.125 78 Y CB -0.752 37.424 38.460 -0.473 0.000 0.969 78 Y HN 0.308 nan 8.280 nan 0.000 0.492 79 W N 0.735 122.048 121.300 0.021 0.000 2.363 79 W HA -0.147 4.513 4.660 0.000 0.000 0.296 79 W C 2.464 178.937 176.519 -0.077 0.000 1.212 79 W CA 1.114 58.426 57.345 -0.055 0.000 1.260 79 W CB -0.192 29.318 29.460 0.082 0.000 1.131 79 W HN -0.067 nan 8.180 nan 0.000 0.530 80 K N 0.237 120.738 120.400 0.168 0.000 2.002 80 K HA -0.169 4.151 4.320 0.000 0.000 0.209 80 K C 2.248 178.861 176.600 0.022 0.000 1.048 80 K CA 1.545 57.886 56.287 0.090 0.000 0.930 80 K CB -0.732 31.812 32.500 0.074 0.000 0.714 80 K HN 0.131 nan 8.250 nan 0.000 0.438 81 A N 1.149 123.946 122.820 -0.038 0.000 2.024 81 A HA -0.111 4.209 4.320 0.000 0.000 0.220 81 A C 1.869 179.402 177.584 -0.085 0.000 1.164 81 A CA 1.247 53.244 52.037 -0.067 0.000 0.643 81 A CB -0.388 18.554 19.000 -0.097 0.000 0.806 81 A HN 0.207 nan 8.150 nan 0.000 0.451 82 L N -1.375 119.778 121.223 -0.116 0.000 2.628 82 L HA 0.252 4.592 4.340 0.000 0.000 0.229 82 L C 1.445 178.332 176.870 0.029 0.000 1.137 82 L CA 0.407 55.199 54.840 -0.080 0.000 0.909 82 L CB -0.037 41.914 42.059 -0.180 0.000 1.137 82 L HN 0.544 nan 8.230 nan 0.000 0.470 83 G N 0.116 108.943 108.800 0.046 0.000 2.160 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 83 G C 0.046 175.000 174.900 0.089 0.000 1.022 83 G CA 0.284 45.420 45.100 0.059 0.000 0.741 83 G HN 0.323 nan 8.290 nan 0.000 0.508 84 S N -0.492 115.295 115.700 0.145 0.000 2.482 84 S HA 0.657 5.127 4.470 0.000 0.000 0.303 84 S C 0.182 174.853 174.600 0.118 0.000 1.091 84 S CA -0.079 58.199 58.200 0.130 0.000 1.057 84 S CB 1.905 65.201 63.200 0.160 0.000 1.031 84 S HN 0.617 nan 8.310 nan 0.000 0.485 85 S N 4.562 120.309 115.700 0.079 0.000 2.405 85 S HA 0.389 4.859 4.470 0.000 0.000 0.291 85 S C -2.247 172.383 174.600 0.049 0.000 1.137 85 S CA -1.288 56.965 58.200 0.089 0.000 1.061 85 S CB -0.135 63.135 63.200 0.117 0.000 1.001 85 S HN 0.446 nan 8.310 nan 0.000 0.507 86 P HA 0.284 nan 4.420 nan 0.000 0.285 86 P C 0.275 177.380 177.300 -0.326 0.000 1.269 86 P CA -0.716 62.281 63.100 -0.172 0.000 0.844 86 P CB 0.822 32.569 31.700 0.078 0.000 1.094 87 F N 1.236 120.706 119.950 -0.800 0.000 2.147 87 F HA 0.069 4.596 4.527 0.000 0.000 0.291 87 F C 0.847 176.341 175.800 -0.510 0.000 1.093 87 F CA 0.984 58.447 58.000 -0.895 0.000 1.263 87 F CB -0.650 37.545 39.000 -1.341 0.000 1.036 87 F HN 0.296 nan 8.300 nan 0.000 0.481 88 H N 0.657 119.634 119.070 -0.156 0.000 2.562 88 H HA 0.160 4.716 4.556 0.000 0.000 0.352 88 H C 1.247 176.458 175.328 -0.194 0.000 1.125 88 H CA -0.054 55.895 56.048 -0.164 0.000 1.379 88 H CB 0.650 30.494 29.762 0.136 0.000 1.464 88 H HN 0.081 nan 8.280 nan 0.000 0.563 89 E N 1.569 121.650 120.200 -0.198 0.000 2.152 89 E HA -0.072 4.278 4.350 0.000 0.000 0.192 89 E C 0.351 176.895 176.600 -0.093 0.000 0.983 89 E CA 1.137 57.419 56.400 -0.196 0.000 0.818 89 E CB 0.138 29.657 29.700 -0.301 0.000 0.758 89 E HN 0.777 nan 8.360 nan 0.000 0.467 90 H N -3.350 115.758 119.070 0.063 0.000 2.876 90 H HA 0.603 5.160 4.556 0.000 0.000 0.284 90 H C -1.431 173.835 175.328 -0.103 0.000 1.445 90 H CA -0.814 55.231 56.048 -0.005 0.000 1.141 90 H CB 0.799 30.550 29.762 -0.020 0.000 1.816 90 H HN -0.068 nan 8.280 nan 0.000 0.511 91 A N 1.163 123.953 122.820 -0.050 0.000 2.304 91 A HA 0.478 4.798 4.320 0.000 0.000 0.314 91 A C -0.618 176.919 177.584 -0.079 0.000 1.187 91 A CA -0.648 51.149 52.037 -0.401 0.000 0.810 91 A CB 0.970 19.346 19.000 -1.041 0.000 1.183 91 A HN 0.589 nan 8.150 nan 0.000 0.487 92 E N 0.984 121.220 120.200 0.060 0.000 2.179 92 E HA 0.554 4.904 4.350 0.000 0.000 0.275 92 E C -1.179 175.468 176.600 0.079 0.000 0.945 92 E CA -0.608 55.828 56.400 0.060 0.000 0.792 92 E CB 2.308 32.065 29.700 0.094 0.000 1.125 92 E HN 0.361 nan 8.360 nan 0.000 0.397 93 V N 3.583 123.544 119.914 0.078 0.000 2.483 93 V HA 0.341 4.461 4.120 0.000 0.000 0.297 93 V C -0.725 175.503 176.094 0.223 0.000 1.027 93 V CA -0.801 61.594 62.300 0.158 0.000 0.855 93 V CB 1.745 33.658 31.823 0.151 0.000 0.995 93 V HN 0.401 nan 8.190 nan 0.000 0.424 94 V N 6.483 126.539 119.914 0.237 0.000 2.487 94 V HA 0.758 4.878 4.120 0.000 0.000 0.298 94 V C -0.633 175.666 176.094 0.341 0.000 1.028 94 V CA -0.533 61.886 62.300 0.198 0.000 0.860 94 V CB 1.428 33.312 31.823 0.101 0.000 0.991 94 V HN 0.841 nan 8.190 nan 0.000 0.427 95 F N 0.988 121.013 119.950 0.125 0.000 2.713 95 F HA 0.751 5.278 4.527 0.000 0.000 0.311 95 F C -0.508 175.369 175.800 0.128 0.000 1.141 95 F CA -0.940 57.127 58.000 0.111 0.000 0.939 95 F CB 1.418 40.468 39.000 0.083 0.000 1.325 95 F HN 0.220 nan 8.300 nan 0.000 0.453 96 T N 2.044 116.723 114.554 0.209 0.000 2.744 96 T HA 0.684 5.034 4.350 0.000 0.000 0.291 96 T C -0.150 174.673 174.700 0.205 0.000 0.957 96 T CA -0.211 61.951 62.100 0.102 0.000 1.002 96 T CB 1.004 69.927 68.868 0.092 0.000 0.919 96 T HN 0.899 nan 8.240 nan 0.000 0.468 97 A N 4.841 127.699 122.820 0.064 0.000 2.269 97 A HA 0.553 4.873 4.320 0.000 0.000 0.302 97 A C 0.393 177.987 177.584 0.017 0.000 1.266 97 A CA -0.845 51.185 52.037 -0.012 0.000 0.894 97 A CB 0.087 18.793 19.000 -0.491 0.000 1.147 97 A HN 0.857 nan 8.150 nan 0.000 0.537 98 N N 1.827 120.609 118.700 0.137 0.000 2.292 98 N HA 0.192 4.932 4.740 0.000 0.000 0.303 98 N C -0.868 174.694 175.510 0.088 0.000 1.140 98 N CA -0.580 52.518 53.050 0.080 0.000 0.788 98 N CB 1.696 40.233 38.487 0.084 0.000 1.361 98 N HN 0.325 nan 8.380 nan 0.000 0.489 99 D N 0.959 121.385 120.400 0.044 0.000 2.103 99 D HA -0.065 4.576 4.640 0.000 0.000 0.199 99 D C 1.084 177.411 176.300 0.044 0.000 0.978 99 D CA 0.832 54.858 54.000 0.042 0.000 0.829 99 D CB -0.201 40.612 40.800 0.022 0.000 0.981 99 D HN 0.655 nan 8.370 nan 0.000 0.464 100 S N 0.169 115.892 115.700 0.037 0.000 2.729 100 S HA -0.289 4.181 4.470 0.000 0.000 0.537 100 S C 1.383 175.997 174.600 0.024 0.000 0.916 100 S CA 1.812 60.029 58.200 0.028 0.000 3.387 100 S CB -1.409 61.809 63.200 0.030 0.000 2.354 100 S HN 0.475 nan 8.310 nan 0.000 0.564 101 G N 3.151 111.967 108.800 0.027 0.000 2.467 101 G HA2 0.309 4.269 3.960 0.000 0.000 0.243 101 G HA3 0.309 4.269 3.960 0.000 0.000 0.243 101 G C -2.726 172.165 174.900 -0.016 0.000 1.521 101 G CA -0.368 44.737 45.100 0.007 0.000 1.055 101 G HN 0.467 nan 8.290 nan 0.000 0.553 102 P HA 0.264 nan 4.420 nan 0.000 0.265 102 P C -0.372 176.825 177.300 -0.172 0.000 1.222 102 P CA 0.727 63.764 63.100 -0.106 0.000 0.767 102 P CB 0.356 31.971 31.700 -0.140 0.000 0.801 103 R N 2.829 123.342 120.500 0.021 0.000 2.907 103 R HA 0.290 4.630 4.340 0.000 0.000 0.246 103 R C -0.787 175.492 176.300 -0.035 0.000 1.082 103 R CA -0.754 55.300 56.100 -0.075 0.000 1.003 103 R CB 1.821 32.045 30.300 -0.126 0.000 1.261 103 R HN 0.397 nan 8.270 nan 0.000 0.474 104 R N 2.454 122.853 120.500 -0.169 0.000 2.480 104 R HA 0.400 4.740 4.340 0.000 0.000 0.306 104 R C -1.323 174.835 176.300 -0.236 0.000 0.958 104 R CA -0.705 55.350 56.100 -0.074 0.000 0.861 104 R CB 1.705 31.982 30.300 -0.039 0.000 1.171 104 R HN 0.431 nan 8.270 nan 0.000 0.445 105 Y N 0.639 120.942 120.300 0.004 0.000 2.328 105 Y HA 0.284 4.834 4.550 0.000 0.000 0.336 105 Y C 0.228 176.065 175.900 -0.106 0.000 0.960 105 Y CA -0.519 57.545 58.100 -0.059 0.000 1.134 105 Y CB 2.450 40.877 38.460 -0.055 0.000 1.166 105 Y HN 0.377 nan 8.280 nan 0.000 0.464 106 T N 5.397 119.953 114.554 0.003 0.000 2.770 106 T HA 0.449 4.799 4.350 0.000 0.000 0.283 106 T C -0.343 174.319 174.700 -0.064 0.000 0.988 106 T CA -0.538 61.537 62.100 -0.042 0.000 0.957 106 T CB 0.333 69.171 68.868 -0.049 0.000 0.930 106 T HN 0.279 nan 8.240 nan 0.000 0.443 107 I N 3.594 124.111 120.570 -0.088 0.000 2.297 107 I HA 0.456 4.627 4.170 0.000 0.000 0.291 107 I C 0.581 176.653 176.117 -0.075 0.000 1.033 107 I CA -0.789 60.452 61.300 -0.098 0.000 1.253 107 I CB 0.273 38.209 38.000 -0.107 0.000 1.396 107 I HN 0.624 nan 8.210 nan 0.000 0.476 108 A N 5.899 128.686 122.820 -0.054 0.000 2.305 108 A HA 0.862 5.182 4.320 0.000 0.000 0.322 108 A C -0.114 177.459 177.584 -0.019 0.000 1.187 108 A CA -0.476 51.536 52.037 -0.042 0.000 0.825 108 A CB 1.087 20.069 19.000 -0.030 0.000 1.164 108 A HN 0.795 nan 8.150 nan 0.000 0.498 109 A N 1.870 124.673 122.820 -0.029 0.000 2.356 109 A HA 0.660 4.980 4.320 0.000 0.000 0.310 109 A C -1.138 176.453 177.584 0.012 0.000 1.075 109 A CA -0.433 51.603 52.037 -0.002 0.000 0.746 109 A CB 1.040 20.007 19.000 -0.055 0.000 1.221 109 A HN 1.517 nan 8.150 nan 0.000 0.443 110 L N 3.568 124.838 121.223 0.079 0.000 2.319 110 L HA 0.640 4.980 4.340 0.000 0.000 0.281 110 L C -1.289 175.692 176.870 0.185 0.000 1.005 110 L CA -0.200 54.699 54.840 0.098 0.000 0.828 110 L CB 0.870 42.983 42.059 0.089 0.000 1.227 110 L HN 0.608 nan 8.230 nan 0.000 0.415 111 L N 4.607 125.959 121.223 0.216 0.000 2.282 111 L HA 0.649 4.989 4.340 0.000 0.000 0.288 111 L C -0.026 177.207 176.870 0.605 0.000 1.033 111 L CA -0.314 54.777 54.840 0.418 0.000 0.807 111 L CB 1.543 43.813 42.059 0.351 0.000 1.209 111 L HN 0.638 nan 8.230 nan 0.000 0.423 112 S N 2.472 118.461 115.700 0.481 0.000 2.634 112 S HA 0.451 4.922 4.470 0.000 0.000 0.296 112 S C -1.995 172.477 174.600 -0.213 0.000 1.104 112 S CA -1.081 57.225 58.200 0.177 0.000 0.920 112 S CB 2.313 65.572 63.200 0.099 0.000 1.111 112 S HN 0.356 nan 8.310 nan 0.000 0.493 113 P HA -0.080 nan 4.420 nan 0.000 0.216 113 P C 0.061 177.231 177.300 -0.216 0.000 1.150 113 P CA 1.448 64.068 63.100 -0.801 0.000 0.843 113 P CB 0.054 31.480 31.700 -0.456 0.000 0.787 114 Y N -2.140 118.096 120.300 -0.106 0.000 2.660 114 Y HA 0.464 5.014 4.550 0.000 0.000 0.254 114 Y C 0.544 176.505 175.900 0.102 0.000 1.176 114 Y CA -0.090 57.997 58.100 -0.022 0.000 1.195 114 Y CB 0.637 39.008 38.460 -0.149 0.000 1.190 114 Y HN -0.189 nan 8.280 nan 0.000 0.535 115 S N 0.141 116.028 115.700 0.312 0.000 2.542 115 S HA 0.608 5.078 4.470 0.000 0.000 0.276 115 S C -1.813 172.935 174.600 0.247 0.000 1.148 115 S CA -0.521 57.809 58.200 0.216 0.000 0.886 115 S CB 0.637 63.893 63.200 0.093 0.000 1.109 115 S HN 0.191 nan 8.310 nan 0.000 0.458 116 Y N 0.362 120.687 120.300 0.042 0.000 2.597 116 Y HA 0.852 5.402 4.550 0.000 0.000 0.340 116 Y C -0.560 175.344 175.900 0.007 0.000 1.097 116 Y CA -0.945 57.170 58.100 0.024 0.000 1.037 116 Y CB 1.127 39.576 38.460 -0.018 0.000 1.305 116 Y HN 0.546 nan 8.280 nan 0.000 0.463 117 S N 0.901 116.724 115.700 0.204 0.000 2.568 117 S HA 0.781 5.251 4.470 0.000 0.000 0.302 117 S C -1.196 173.532 174.600 0.213 0.000 1.082 117 S CA -0.256 58.017 58.200 0.122 0.000 1.009 117 S CB 1.711 64.953 63.200 0.069 0.000 1.069 117 S HN 1.021 nan 8.310 nan 0.000 0.500 118 T N 1.863 116.509 114.554 0.154 0.000 2.916 118 T HA 0.618 4.968 4.350 0.000 0.000 0.298 118 T C -0.970 173.765 174.700 0.057 0.000 1.031 118 T CA -0.304 61.864 62.100 0.113 0.000 0.993 118 T CB 1.689 70.643 68.868 0.144 0.000 1.045 118 T HN 0.660 nan 8.240 nan 0.000 0.454 119 T N 2.017 116.586 114.554 0.025 0.000 2.916 119 T HA 0.817 5.167 4.350 0.000 0.000 0.292 119 T C -1.316 173.370 174.700 -0.024 0.000 1.064 119 T CA -0.405 61.699 62.100 0.005 0.000 1.011 119 T CB 1.330 70.200 68.868 0.004 0.000 1.152 119 T HN 0.901 nan 8.240 nan 0.000 0.510 120 A N 2.174 124.975 122.820 -0.033 0.000 2.318 120 A HA 0.714 5.035 4.320 0.000 0.000 0.317 120 A C -0.948 176.611 177.584 -0.042 0.000 1.159 120 A CA -0.527 51.474 52.037 -0.059 0.000 0.799 120 A CB 1.095 20.047 19.000 -0.081 0.000 1.194 120 A HN 0.675 nan 8.150 nan 0.000 0.479 121 V N 3.477 123.361 119.914 -0.049 0.000 2.328 121 V HA 0.372 4.492 4.120 0.000 0.000 0.278 121 V C -0.348 175.689 176.094 -0.094 0.000 1.021 121 V CA -0.428 61.838 62.300 -0.056 0.000 0.838 121 V CB 1.166 32.962 31.823 -0.045 0.000 0.999 121 V HN 0.597 nan 8.190 nan 0.000 0.447 122 V N 5.105 124.943 119.914 -0.126 0.000 2.334 122 V HA 0.609 4.729 4.120 0.000 0.000 0.281 122 V C 0.397 176.378 176.094 -0.188 0.000 1.016 122 V CA -0.235 61.914 62.300 -0.250 0.000 0.832 122 V CB 1.556 33.219 31.823 -0.265 0.000 0.999 122 V HN 1.014 nan 8.190 nan 0.000 0.439 123 T N 0.889 115.330 114.554 -0.189 0.000 2.910 123 T HA 0.437 4.787 4.350 0.000 0.000 0.287 123 T C 0.177 174.812 174.700 -0.109 0.000 1.050 123 T CA -0.758 61.272 62.100 -0.116 0.000 1.011 123 T CB 1.674 70.497 68.868 -0.075 0.000 1.195 123 T HN 0.473 nan 8.240 nan 0.000 0.540 124 N N 0.000 118.660 118.700 -0.066 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667