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 3do4_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY 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 59.033 59.018 0.025 0.000 1.963 10 C CB 0.000 27.769 27.740 0.048 0.000 2.134 11 P HA 0.144 nan 4.420 nan 0.000 0.241 11 P C -0.088 177.170 177.300 -0.070 0.000 1.191 11 P CA 0.452 63.581 63.100 0.049 0.000 0.771 11 P CB 0.326 32.134 31.700 0.180 0.000 0.929 12 L N 0.144 121.232 121.223 -0.225 0.000 2.482 12 L HA 0.583 4.923 4.340 0.000 0.000 0.269 12 L C -1.224 175.583 176.870 -0.105 0.000 0.967 12 L CA -0.694 54.019 54.840 -0.212 0.000 0.851 12 L CB 1.876 43.644 42.059 -0.484 0.000 1.242 12 L HN -0.239 nan 8.230 nan 0.000 0.404 13 M N 5.117 124.685 119.600 -0.054 0.000 2.327 13 M HA 0.602 5.082 4.480 0.000 0.000 0.298 13 M C -1.703 174.549 176.300 -0.081 0.000 1.065 13 M CA -0.618 54.636 55.300 -0.075 0.000 0.916 13 M CB 2.189 34.763 32.600 -0.044 0.000 1.630 13 M HN 0.243 nan 8.290 nan 0.000 0.442 14 V N 4.595 124.438 119.914 -0.118 0.000 2.448 14 V HA 0.564 4.685 4.120 0.000 0.000 0.295 14 V C -0.422 175.592 176.094 -0.133 0.000 1.025 14 V CA -0.848 61.389 62.300 -0.104 0.000 0.859 14 V CB 2.066 33.840 31.823 -0.082 0.000 0.988 14 V HN 0.802 nan 8.190 nan 0.000 0.431 15 K N 3.729 124.066 120.400 -0.106 0.000 2.324 15 K HA 0.832 5.152 4.320 0.000 0.000 0.253 15 K C -1.748 174.794 176.600 -0.096 0.000 0.932 15 K CA -0.519 55.705 56.287 -0.105 0.000 0.799 15 K CB 2.235 34.687 32.500 -0.079 0.000 1.154 15 K HN 0.473 nan 8.250 nan 0.000 0.425 16 V N 5.313 125.159 119.914 -0.113 0.000 2.531 16 V HA 0.474 4.594 4.120 0.000 0.000 0.301 16 V C -0.584 175.437 176.094 -0.122 0.000 1.034 16 V CA -0.907 61.312 62.300 -0.136 0.000 0.865 16 V CB 1.389 33.085 31.823 -0.212 0.000 0.995 16 V HN 0.698 nan 8.190 nan 0.000 0.424 17 L N 2.615 123.789 121.223 -0.081 0.000 2.319 17 L HA 0.668 5.008 4.340 0.000 0.000 0.267 17 L C -0.553 176.304 176.870 -0.022 0.000 1.011 17 L CA -0.642 54.174 54.840 -0.041 0.000 0.818 17 L CB 2.081 44.144 42.059 0.006 0.000 1.316 17 L HN 0.529 nan 8.230 nan 0.000 0.432 18 D N 0.743 121.159 120.400 0.027 0.000 2.373 18 D HA 0.354 4.995 4.640 0.000 0.000 0.227 18 D C 0.344 176.764 176.300 0.201 0.000 1.091 18 D CA -0.208 53.871 54.000 0.132 0.000 0.840 18 D CB 2.161 43.048 40.800 0.145 0.000 1.060 18 D HN 0.620 nan 8.370 nan 0.000 0.502 19 A N 3.382 126.368 122.820 0.276 0.000 2.123 19 A HA 0.022 4.342 4.320 0.000 0.000 0.214 19 A C 1.966 179.674 177.584 0.207 0.000 1.152 19 A CA 0.358 52.520 52.037 0.208 0.000 0.728 19 A CB 0.169 19.280 19.000 0.184 0.000 0.814 19 A HN 0.486 nan 8.150 nan 0.000 0.464 20 V N -0.486 119.609 119.914 0.302 0.000 2.407 20 V HA -0.084 4.036 4.120 0.000 0.000 0.245 20 V C 2.499 178.707 176.094 0.190 0.000 1.041 20 V CA 1.987 64.429 62.300 0.236 0.000 1.040 20 V CB -0.542 31.461 31.823 0.300 0.000 0.671 20 V HN 0.605 nan 8.190 nan 0.000 0.455 21 R N -0.209 120.416 120.500 0.208 0.000 2.223 21 R HA 0.188 4.528 4.340 0.000 0.000 0.198 21 R C 1.268 177.631 176.300 0.104 0.000 0.984 21 R CA 0.748 56.931 56.100 0.139 0.000 1.018 21 R CB 0.428 30.806 30.300 0.129 0.000 0.945 21 R HN 0.562 nan 8.270 nan 0.000 0.479 22 G N 1.393 110.260 108.800 0.111 0.000 2.341 22 G HA2 -0.251 3.709 3.960 0.000 0.000 0.278 22 G HA3 -0.251 3.709 3.960 0.000 0.000 0.278 22 G C -0.354 174.585 174.900 0.065 0.000 1.111 22 G CA 0.461 45.610 45.100 0.081 0.000 0.982 22 G HN 0.540 nan 8.290 nan 0.000 0.502 23 S N -1.764 113.977 115.700 0.068 0.000 2.688 23 S HA 0.875 5.345 4.470 0.000 0.000 0.275 23 S C -3.266 171.352 174.600 0.031 0.000 1.175 23 S CA -1.386 56.842 58.200 0.048 0.000 0.818 23 S CB 2.280 65.511 63.200 0.052 0.000 1.157 23 S HN 0.104 nan 8.310 nan 0.000 0.482 24 P HA 0.300 nan 4.420 nan 0.000 0.265 24 P C -0.978 176.309 177.300 -0.022 0.000 1.187 24 P CA 0.211 63.304 63.100 -0.012 0.000 0.766 24 P CB 0.189 31.886 31.700 -0.005 0.000 0.820 25 A N 4.745 127.498 122.820 -0.112 0.000 2.343 25 A HA 0.361 4.681 4.320 0.000 0.000 0.305 25 A C 0.124 177.631 177.584 -0.129 0.000 1.308 25 A CA -0.402 51.495 52.037 -0.234 0.000 0.949 25 A CB -0.717 17.864 19.000 -0.699 0.000 1.148 25 A HN 0.477 nan 8.150 nan 0.000 0.545 26 I N 1.939 122.538 120.570 0.050 0.000 2.440 26 I HA 0.152 4.322 4.170 0.000 0.000 0.294 26 I C 0.191 176.351 176.117 0.070 0.000 0.995 26 I CA -0.376 60.949 61.300 0.041 0.000 1.306 26 I CB 0.852 38.879 38.000 0.046 0.000 1.407 26 I HN 0.795 nan 8.210 nan 0.000 0.501 27 N N 2.729 121.443 118.700 0.023 0.000 2.714 27 N HA -0.143 4.598 4.740 0.000 0.000 0.253 27 N C -1.091 174.434 175.510 0.026 0.000 1.024 27 N CA 0.311 53.376 53.050 0.025 0.000 0.726 27 N CB -0.898 37.613 38.487 0.040 0.000 0.908 27 N HN 0.235 nan 8.380 nan 0.000 0.542 28 V N 0.183 120.069 119.914 -0.047 0.000 2.439 28 V HA 0.655 4.775 4.120 0.000 0.000 0.282 28 V C 1.000 177.062 176.094 -0.053 0.000 1.039 28 V CA -0.790 61.456 62.300 -0.091 0.000 0.913 28 V CB 1.504 33.165 31.823 -0.270 0.000 0.983 28 V HN 0.463 nan 8.190 nan 0.000 0.460 29 A N 5.146 127.949 122.820 -0.029 0.000 2.520 29 A HA 0.493 4.813 4.320 0.000 0.000 0.245 29 A C -0.268 177.300 177.584 -0.027 0.000 1.072 29 A CA 0.111 52.146 52.037 -0.003 0.000 0.761 29 A CB 0.065 19.040 19.000 -0.042 0.000 1.004 29 A HN 0.795 nan 8.150 nan 0.000 0.499 30 V N 4.841 124.802 119.914 0.079 0.000 2.569 30 V HA 0.322 4.442 4.120 0.000 0.000 0.301 30 V C -0.611 175.651 176.094 0.280 0.000 1.044 30 V CA -0.457 61.891 62.300 0.080 0.000 0.874 30 V CB 1.517 33.345 31.823 0.008 0.000 1.002 30 V HN 0.993 nan 8.190 nan 0.000 0.424 31 H N 2.989 122.033 119.070 -0.043 0.000 2.587 31 H HA 0.597 5.153 4.556 0.000 0.000 0.325 31 H C -0.827 174.440 175.328 -0.102 0.000 1.012 31 H CA -0.882 55.090 56.048 -0.127 0.000 1.213 31 H CB 2.334 32.027 29.762 -0.114 0.000 1.431 31 H HN 0.442 nan 8.280 nan 0.000 0.492 32 V N 4.627 124.520 119.914 -0.035 0.000 2.567 32 V HA 0.280 4.400 4.120 0.000 0.000 0.289 32 V C -0.325 175.734 176.094 -0.058 0.000 1.049 32 V CA -0.243 62.115 62.300 0.098 0.000 0.969 32 V CB 0.626 32.597 31.823 0.248 0.000 0.995 32 V HN 0.514 nan 8.190 nan 0.000 0.471 33 F N 2.323 122.365 119.950 0.154 0.000 2.650 33 F HA 0.743 5.271 4.527 0.000 0.000 0.320 33 F C 0.083 175.955 175.800 0.121 0.000 1.091 33 F CA -0.928 57.182 58.000 0.183 0.000 0.962 33 F CB 2.009 41.093 39.000 0.140 0.000 1.363 33 F HN 0.264 nan 8.300 nan 0.000 0.482 34 R N 1.408 122.098 120.500 0.315 0.000 2.574 34 R HA 0.312 4.652 4.340 0.000 0.000 0.288 34 R C -1.224 175.048 176.300 -0.046 0.000 1.004 34 R CA -0.904 55.094 56.100 -0.170 0.000 0.895 34 R CB 1.908 31.916 30.300 -0.487 0.000 1.191 34 R HN 0.697 nan 8.270 nan 0.000 0.444 35 K N 3.300 123.514 120.400 -0.310 0.000 2.349 35 K HA 0.257 4.577 4.320 0.000 0.000 0.289 35 K C -0.459 175.912 176.600 -0.382 0.000 1.064 35 K CA -0.067 55.841 56.287 -0.631 0.000 0.947 35 K CB 0.893 32.767 32.500 -1.044 0.000 1.007 35 K HN 0.644 nan 8.250 nan 0.000 0.478 36 A N 3.665 126.316 122.820 -0.281 0.000 2.280 36 A HA 0.360 4.680 4.320 0.000 0.000 0.268 36 A C 1.272 178.744 177.584 -0.187 0.000 1.111 36 A CA 0.434 52.365 52.037 -0.178 0.000 0.814 36 A CB 0.250 19.188 19.000 -0.103 0.000 1.093 36 A HN 0.950 nan 8.150 nan 0.000 0.498 37 A N 0.041 122.784 122.820 -0.128 0.000 2.084 37 A HA -0.167 4.153 4.320 0.000 0.000 0.221 37 A C 1.267 178.784 177.584 -0.112 0.000 1.161 37 A CA 2.053 54.025 52.037 -0.109 0.000 0.653 37 A CB -0.587 18.369 19.000 -0.074 0.000 0.802 37 A HN 0.848 nan 8.150 nan 0.000 0.457 38 D N -2.261 118.069 120.400 -0.117 0.000 2.368 38 D HA 0.145 4.786 4.640 0.000 0.000 0.218 38 D C -0.485 175.729 176.300 -0.143 0.000 1.112 38 D CA 0.481 54.417 54.000 -0.108 0.000 0.834 38 D CB -0.347 40.406 40.800 -0.079 0.000 0.953 38 D HN 0.287 nan 8.370 nan 0.000 0.505 39 D N 0.122 120.395 120.400 -0.211 0.000 2.947 39 D HA -0.126 4.514 4.640 0.000 0.000 0.224 39 D C -0.653 175.440 176.300 -0.345 0.000 1.132 39 D CA 1.460 55.286 54.000 -0.290 0.000 0.801 39 D CB -1.502 39.172 40.800 -0.209 0.000 1.097 39 D HN 0.536 nan 8.370 nan 0.000 0.431 40 T N -3.754 110.597 114.554 -0.339 0.000 2.907 40 T HA 0.649 4.999 4.350 0.000 0.000 0.292 40 T C -0.362 174.153 174.700 -0.307 0.000 1.043 40 T CA -0.945 60.990 62.100 -0.275 0.000 1.003 40 T CB 1.176 69.988 68.868 -0.093 0.000 1.084 40 T HN 0.159 nan 8.240 nan 0.000 0.483 41 W N 1.106 122.370 121.300 -0.060 0.000 2.322 41 W HA 0.592 5.252 4.660 0.000 0.000 0.307 41 W C 0.333 176.923 176.519 0.119 0.000 1.220 41 W CA -0.290 57.037 57.345 -0.030 0.000 1.210 41 W CB 0.889 30.222 29.460 -0.211 0.000 1.223 41 W HN 0.628 nan 8.180 nan 0.000 0.511 42 E N 4.309 124.752 120.200 0.406 0.000 2.171 42 E HA 0.393 4.743 4.350 0.000 0.000 0.271 42 E C -2.283 174.553 176.600 0.393 0.000 0.916 42 E CA -2.359 54.227 56.400 0.310 0.000 0.774 42 E CB 1.266 31.055 29.700 0.148 0.000 1.128 42 E HN -0.039 nan 8.360 nan 0.000 0.403 43 P HA -0.006 nan 4.420 nan 0.000 0.266 43 P C -0.581 176.759 177.300 0.067 0.000 1.193 43 P CA 0.417 63.513 63.100 -0.007 0.000 0.770 43 P CB 0.402 32.049 31.700 -0.088 0.000 0.836 44 F N 1.666 121.504 119.950 -0.187 0.000 2.671 44 F HA 0.578 5.105 4.527 0.000 0.000 0.303 44 F C -0.208 175.536 175.800 -0.093 0.000 0.935 44 F CA 0.497 58.463 58.000 -0.056 0.000 1.136 44 F CB 0.552 39.596 39.000 0.074 0.000 0.929 44 F HN 0.412 nan 8.300 nan 0.000 0.659 45 A N -0.171 122.602 122.820 -0.078 0.000 2.597 45 A HA 0.708 5.028 4.320 0.000 0.000 0.292 45 A C -1.213 176.254 177.584 -0.196 0.000 1.057 45 A CA -0.120 51.816 52.037 -0.169 0.000 0.674 45 A CB 0.748 19.691 19.000 -0.095 0.000 1.278 45 A HN 0.105 nan 8.150 nan 0.000 0.416 46 S N -1.103 114.475 115.700 -0.204 0.000 2.638 46 S HA 0.992 5.462 4.470 0.000 0.000 0.274 46 S C -0.176 174.352 174.600 -0.119 0.000 1.157 46 S CA -0.252 57.801 58.200 -0.244 0.000 0.826 46 S CB 1.958 64.867 63.200 -0.485 0.000 1.139 46 S HN 2.393 nan 8.310 nan 0.000 0.474 47 G N 0.524 109.295 108.800 -0.049 0.000 2.387 47 G HA2 0.549 4.510 3.960 0.000 0.000 0.294 47 G HA3 0.549 4.510 3.960 0.000 0.000 0.294 47 G C -2.479 172.433 174.900 0.019 0.000 1.509 47 G CA -0.785 44.306 45.100 -0.016 0.000 0.806 47 G HN 0.518 nan 8.290 nan 0.000 0.546 48 K N 0.442 120.842 120.400 0.001 0.000 2.468 48 K HA 0.594 4.915 4.320 0.000 0.000 0.252 48 K C -0.048 176.540 176.600 -0.020 0.000 0.932 48 K CA -0.747 55.539 56.287 -0.001 0.000 0.794 48 K CB 2.269 34.775 32.500 0.011 0.000 1.241 48 K HN 0.826 nan 8.250 nan 0.000 0.428 49 T N -0.773 113.757 114.554 -0.040 0.000 2.918 49 T HA 0.148 4.499 4.350 0.000 0.000 0.302 49 T C 0.835 175.519 174.700 -0.026 0.000 1.045 49 T CA -0.644 61.420 62.100 -0.060 0.000 1.114 49 T CB 1.012 69.821 68.868 -0.098 0.000 0.965 49 T HN 0.558 nan 8.240 nan 0.000 0.540 50 S N 1.243 116.935 115.700 -0.013 0.000 2.646 50 S HA 0.269 4.739 4.470 0.000 0.000 0.273 50 S C 1.120 175.730 174.600 0.017 0.000 1.168 50 S CA -0.860 57.354 58.200 0.023 0.000 1.013 50 S CB 0.391 63.637 63.200 0.076 0.000 1.098 50 S HN 0.773 nan 8.310 nan 0.000 0.544 51 E N 0.511 120.727 120.200 0.027 0.000 2.265 51 E HA -0.099 4.251 4.350 0.000 0.000 0.196 51 E C 1.318 177.929 176.600 0.020 0.000 0.996 51 E CA 1.340 57.753 56.400 0.021 0.000 0.832 51 E CB -0.176 29.537 29.700 0.021 0.000 0.756 51 E HN 0.742 nan 8.360 nan 0.000 0.491 52 S N -1.494 114.222 115.700 0.026 0.000 2.582 52 S HA 0.301 4.771 4.470 0.000 0.000 0.234 52 S C 1.267 175.862 174.600 -0.007 0.000 0.961 52 S CA 0.242 58.454 58.200 0.020 0.000 0.953 52 S CB 0.745 63.970 63.200 0.041 0.000 0.800 52 S HN 0.265 nan 8.310 nan 0.000 0.471 53 G N 0.661 109.445 108.800 -0.027 0.000 2.168 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 53 G C -0.179 174.660 174.900 -0.102 0.000 0.977 53 G CA 0.416 45.475 45.100 -0.069 0.000 0.659 53 G HN 0.622 nan 8.290 nan 0.000 0.533 54 E N -1.084 119.049 120.200 -0.112 0.000 2.283 54 E HA 0.691 5.041 4.350 0.000 0.000 0.267 54 E C -0.506 175.898 176.600 -0.327 0.000 1.045 54 E CA -0.821 55.419 56.400 -0.265 0.000 0.884 54 E CB 1.572 31.055 29.700 -0.363 0.000 1.106 54 E HN 0.175 nan 8.360 nan 0.000 0.408 55 L N 3.333 124.293 121.223 -0.438 0.000 2.471 55 L HA 0.231 4.571 4.340 0.000 0.000 0.263 55 L C -0.698 175.961 176.870 -0.352 0.000 0.985 55 L CA -0.141 54.524 54.840 -0.291 0.000 0.868 55 L CB 0.442 42.411 42.059 -0.149 0.000 1.203 55 L HN 0.613 nan 8.230 nan 0.000 0.429 56 H N 2.621 121.670 119.070 -0.034 0.000 2.816 56 H HA 0.352 4.908 4.556 0.000 0.000 0.250 56 H C 0.628 175.928 175.328 -0.047 0.000 1.562 56 H CA -0.318 55.708 56.048 -0.037 0.000 1.630 56 H CB 0.180 29.923 29.762 -0.031 0.000 1.618 56 H HN 0.648 nan 8.280 nan 0.000 0.912 57 G N 0.815 109.685 108.800 0.116 0.000 2.270 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.270 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.270 57 G C 0.638 175.521 174.900 -0.029 0.000 0.795 57 G CA 0.545 45.657 45.100 0.020 0.000 1.025 57 G HN 0.297 nan 8.290 nan 0.000 0.457 58 L N 0.106 121.300 121.223 -0.049 0.000 2.478 58 L HA 0.151 4.491 4.340 0.000 0.000 0.223 58 L C 2.567 179.374 176.870 -0.105 0.000 1.140 58 L CA 2.028 56.829 54.840 -0.065 0.000 0.842 58 L CB 0.208 42.254 42.059 -0.023 0.000 0.953 58 L HN 0.519 nan 8.230 nan 0.000 0.452 59 T N -2.986 111.514 114.554 -0.090 0.000 3.308 59 T HA 0.543 4.893 4.350 0.000 0.000 0.270 59 T C 0.344 175.013 174.700 -0.052 0.000 0.992 59 T CA -0.257 61.804 62.100 -0.065 0.000 0.931 59 T CB -0.067 68.829 68.868 0.046 0.000 1.142 59 T HN 0.076 nan 8.240 nan 0.000 0.525 60 A N 1.001 123.774 122.820 -0.079 0.000 2.302 60 A HA 0.644 4.964 4.320 0.000 0.000 0.295 60 A C 0.839 178.379 177.584 -0.073 0.000 1.235 60 A CA -0.232 51.773 52.037 -0.055 0.000 0.876 60 A CB -0.293 18.679 19.000 -0.047 0.000 1.133 60 A HN 0.696 nan 8.150 nan 0.000 0.533 61 E N -0.155 120.017 120.200 -0.046 0.000 4.202 61 E HA -0.180 4.170 4.350 0.000 0.000 0.388 61 E C -0.037 176.530 176.600 -0.056 0.000 0.580 61 E CA 1.567 57.938 56.400 -0.049 0.000 1.386 61 E CB -0.992 28.669 29.700 -0.066 0.000 1.836 61 E HN 0.830 nan 8.360 nan 0.000 0.378 62 E N 0.595 120.751 120.200 -0.075 0.000 2.212 62 E HA 0.320 4.670 4.350 0.000 0.000 0.268 62 E C -1.096 175.539 176.600 0.058 0.000 0.902 62 E CA -0.377 55.965 56.400 -0.097 0.000 0.779 62 E CB 1.307 30.789 29.700 -0.363 0.000 1.172 62 E HN 0.072 nan 8.360 nan 0.000 0.409 63 E N 2.054 122.343 120.200 0.147 0.000 2.259 63 E HA 0.094 4.444 4.350 0.000 0.000 0.281 63 E C -0.813 176.102 176.600 0.525 0.000 1.037 63 E CA -0.306 56.251 56.400 0.263 0.000 0.854 63 E CB 0.506 30.319 29.700 0.189 0.000 1.051 63 E HN 0.300 nan 8.360 nan 0.000 0.409 64 F N 6.113 126.244 119.950 0.301 0.000 2.605 64 F HA 0.108 4.635 4.527 0.000 0.000 0.352 64 F C -0.084 175.828 175.800 0.185 0.000 1.236 64 F CA -1.098 57.074 58.000 0.287 0.000 1.267 64 F CB -0.545 38.556 39.000 0.169 0.000 1.632 64 F HN 0.147 nan 8.300 nan 0.000 0.639 65 V N 1.211 121.255 119.914 0.215 0.000 3.170 65 V HA 0.418 4.538 4.120 0.000 0.000 0.309 65 V C 0.555 176.608 176.094 -0.069 0.000 1.071 65 V CA -0.995 61.333 62.300 0.046 0.000 1.063 65 V CB 1.042 32.918 31.823 0.089 0.000 1.123 65 V HN 0.417 nan 8.190 nan 0.000 0.464 66 E N 0.874 121.030 120.200 -0.073 0.000 2.413 66 E HA 0.499 4.849 4.350 0.000 0.000 0.263 66 E C 0.098 176.667 176.600 -0.051 0.000 1.015 66 E CA 1.315 57.666 56.400 -0.082 0.000 0.916 66 E CB 0.643 30.311 29.700 -0.053 0.000 0.947 66 E HN 1.364 nan 8.360 nan 0.000 0.440 67 G N 2.798 111.575 108.800 -0.039 0.000 2.324 67 G HA2 0.159 4.120 3.960 0.000 0.000 0.293 67 G HA3 0.159 4.120 3.960 0.000 0.000 0.293 67 G C -1.110 173.707 174.900 -0.139 0.000 1.297 67 G CA -0.776 44.242 45.100 -0.137 0.000 0.853 67 G HN 0.458 nan 8.290 nan 0.000 0.535 68 I N 1.027 121.446 120.570 -0.252 0.000 2.325 68 I HA 0.402 4.573 4.170 0.000 0.000 0.291 68 I C -0.703 175.259 176.117 -0.259 0.000 1.019 68 I CA -0.480 60.706 61.300 -0.189 0.000 1.302 68 I CB 0.737 38.661 38.000 -0.128 0.000 1.401 68 I HN 0.337 nan 8.210 nan 0.000 0.485 69 Y N 4.789 124.848 120.300 -0.403 0.000 2.487 69 Y HA 0.501 5.052 4.550 0.000 0.000 0.337 69 Y C 0.052 175.784 175.900 -0.279 0.000 1.076 69 Y CA -0.997 56.886 58.100 -0.361 0.000 1.115 69 Y CB 1.701 39.734 38.460 -0.711 0.000 1.235 69 Y HN 0.400 nan 8.280 nan 0.000 0.468 70 K N 1.350 121.734 120.400 -0.027 0.000 2.502 70 K HA 0.659 4.979 4.320 0.000 0.000 0.254 70 K C -2.185 174.447 176.600 0.054 0.000 0.947 70 K CA -0.422 55.741 56.287 -0.207 0.000 0.834 70 K CB 1.065 33.029 32.500 -0.895 0.000 1.112 70 K HN 0.489 nan 8.250 nan 0.000 0.427 71 V N 4.221 124.206 119.914 0.117 0.000 2.350 71 V HA 0.308 4.428 4.120 0.000 0.000 0.276 71 V C -0.393 175.706 176.094 0.009 0.000 1.028 71 V CA -0.566 61.807 62.300 0.121 0.000 0.860 71 V CB 1.169 33.082 31.823 0.150 0.000 0.990 71 V HN 0.814 nan 8.190 nan 0.000 0.453 72 E N 4.951 125.156 120.200 0.008 0.000 2.145 72 E HA 0.532 4.882 4.350 0.000 0.000 0.270 72 E C -1.142 175.389 176.600 -0.116 0.000 0.906 72 E CA -0.569 55.757 56.400 -0.123 0.000 0.761 72 E CB 1.329 30.946 29.700 -0.138 0.000 1.116 72 E HN 0.627 nan 8.360 nan 0.000 0.408 73 I N 3.403 123.882 120.570 -0.150 0.000 2.321 73 I HA 0.120 4.290 4.170 0.000 0.000 0.291 73 I C -0.034 176.016 176.117 -0.113 0.000 0.998 73 I CA -0.669 60.547 61.300 -0.140 0.000 1.227 73 I CB 1.236 39.132 38.000 -0.172 0.000 1.368 73 I HN 0.431 nan 8.210 nan 0.000 0.466 74 D N 5.093 125.428 120.400 -0.109 0.000 2.508 74 D HA 0.021 4.661 4.640 0.000 0.000 0.224 74 D C 1.371 177.655 176.300 -0.026 0.000 1.171 74 D CA -0.093 53.875 54.000 -0.053 0.000 1.006 74 D CB 0.656 41.408 40.800 -0.080 0.000 1.073 74 D HN 0.685 nan 8.370 nan 0.000 0.513 75 T N 0.227 114.787 114.554 0.010 0.000 2.978 75 T HA -0.086 4.264 4.350 0.000 0.000 0.262 75 T C 1.780 176.609 174.700 0.215 0.000 1.063 75 T CA 0.641 62.776 62.100 0.059 0.000 1.140 75 T CB 0.120 69.069 68.868 0.136 0.000 0.886 75 T HN 0.258 nan 8.240 nan 0.000 0.470 76 K N 1.330 121.838 120.400 0.180 0.000 1.978 76 K HA -0.102 4.218 4.320 0.000 0.000 0.214 76 K C 2.592 179.287 176.600 0.159 0.000 1.049 76 K CA 1.678 58.075 56.287 0.183 0.000 0.939 76 K CB -0.584 31.964 32.500 0.079 0.000 0.721 76 K HN 0.266 nan 8.250 nan 0.000 0.441 77 S N -0.089 115.668 115.700 0.094 0.000 2.389 77 S HA -0.256 4.214 4.470 0.000 0.000 0.231 77 S C 1.657 176.305 174.600 0.080 0.000 1.052 77 S CA 1.883 60.126 58.200 0.072 0.000 1.053 77 S CB -0.611 62.616 63.200 0.045 0.000 0.886 77 S HN 0.477 nan 8.310 nan 0.000 0.456 78 Y N 0.331 120.577 120.300 -0.090 0.000 2.114 78 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 78 Y C 1.965 177.760 175.900 -0.176 0.000 1.143 78 Y CA 1.500 59.471 58.100 -0.214 0.000 1.135 78 Y CB -0.597 37.624 38.460 -0.397 0.000 0.980 78 Y HN 0.288 nan 8.280 nan 0.000 0.499 79 W N 0.842 122.223 121.300 0.135 0.000 2.402 79 W HA -0.088 4.573 4.660 0.000 0.000 0.286 79 W C 2.404 178.903 176.519 -0.034 0.000 1.221 79 W CA 1.163 58.523 57.345 0.025 0.000 1.257 79 W CB -0.089 29.445 29.460 0.123 0.000 1.120 79 W HN -0.059 nan 8.180 nan 0.000 0.551 80 K N 0.012 120.527 120.400 0.192 0.000 2.103 80 K HA -0.047 4.273 4.320 0.000 0.000 0.204 80 K C 2.146 178.768 176.600 0.037 0.000 1.052 80 K CA 1.149 57.501 56.287 0.108 0.000 0.945 80 K CB -0.400 32.151 32.500 0.085 0.000 0.722 80 K HN 0.046 nan 8.250 nan 0.000 0.443 81 A N 0.532 123.343 122.820 -0.016 0.000 2.225 81 A HA -0.053 4.268 4.320 0.000 0.000 0.215 81 A C 1.539 179.073 177.584 -0.084 0.000 1.164 81 A CA 1.035 53.038 52.037 -0.056 0.000 0.710 81 A CB -0.204 18.742 19.000 -0.089 0.000 0.780 81 A HN 0.212 nan 8.150 nan 0.000 0.473 82 L N -2.176 119.004 121.223 -0.071 0.000 2.906 82 L HA 0.306 4.646 4.340 0.000 0.000 0.255 82 L C 1.409 178.301 176.870 0.037 0.000 1.166 82 L CA 0.473 55.276 54.840 -0.061 0.000 0.977 82 L CB 0.497 42.468 42.059 -0.147 0.000 1.313 82 L HN 0.496 nan 8.230 nan 0.000 0.549 83 G N 0.955 109.784 108.800 0.049 0.000 2.157 83 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 83 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 83 G C 0.146 175.094 174.900 0.079 0.000 0.979 83 G CA -0.068 45.064 45.100 0.054 0.000 0.650 83 G HN 0.266 nan 8.290 nan 0.000 0.529 84 I N 1.211 121.860 120.570 0.131 0.000 2.460 84 I HA 0.451 4.621 4.170 0.000 0.000 0.298 84 I C 0.229 176.428 176.117 0.137 0.000 0.989 84 I CA -0.738 60.641 61.300 0.132 0.000 1.173 84 I CB 2.001 40.106 38.000 0.176 0.000 1.338 84 I HN 0.014 nan 8.210 nan 0.000 0.456 85 S N 7.100 122.857 115.700 0.094 0.000 2.404 85 S HA 0.337 4.807 4.470 0.000 0.000 0.309 85 S C -2.044 172.596 174.600 0.067 0.000 1.076 85 S CA -1.027 57.224 58.200 0.085 0.000 1.095 85 S CB 0.379 63.623 63.200 0.072 0.000 0.972 85 S HN 0.446 nan 8.310 nan 0.000 0.484 86 P HA 0.253 nan 4.420 nan 0.000 0.278 86 P C 0.491 177.635 177.300 -0.260 0.000 1.258 86 P CA -0.671 62.374 63.100 -0.091 0.000 0.811 86 P CB 0.721 32.495 31.700 0.123 0.000 1.063 87 F N 0.706 120.181 119.950 -0.791 0.000 2.149 87 F HA -0.006 4.521 4.527 0.000 0.000 0.294 87 F C 1.005 176.489 175.800 -0.527 0.000 1.095 87 F CA 1.037 58.478 58.000 -0.932 0.000 1.276 87 F CB -0.548 37.553 39.000 -1.498 0.000 1.023 87 F HN 0.323 nan 8.300 nan 0.000 0.480 88 H N 0.283 119.288 119.070 -0.107 0.000 2.487 88 H HA 0.172 4.728 4.556 0.000 0.000 0.333 88 H C 1.167 176.403 175.328 -0.154 0.000 1.114 88 H CA -0.380 55.597 56.048 -0.117 0.000 1.310 88 H CB 0.826 30.677 29.762 0.147 0.000 1.462 88 H HN 0.015 nan 8.280 nan 0.000 0.516 89 E N 1.833 121.938 120.200 -0.159 0.000 2.110 89 E HA -0.107 4.243 4.350 0.000 0.000 0.193 89 E C 0.442 176.934 176.600 -0.181 0.000 0.988 89 E CA 1.330 57.588 56.400 -0.236 0.000 0.804 89 E CB -0.005 29.434 29.700 -0.434 0.000 0.745 89 E HN 0.810 nan 8.360 nan 0.000 0.458 90 H N -3.589 115.497 119.070 0.027 0.000 2.887 90 H HA 0.646 5.202 4.556 0.000 0.000 0.290 90 H C -1.447 173.785 175.328 -0.159 0.000 1.429 90 H CA -0.858 55.156 56.048 -0.057 0.000 1.137 90 H CB 0.948 30.657 29.762 -0.088 0.000 1.824 90 H HN -0.054 nan 8.280 nan 0.000 0.520 91 A N 1.289 124.060 122.820 -0.082 0.000 2.285 91 A HA 0.382 4.702 4.320 0.000 0.000 0.310 91 A C -0.515 176.944 177.584 -0.208 0.000 1.266 91 A CA -0.614 51.150 52.037 -0.455 0.000 0.832 91 A CB 0.851 19.275 19.000 -0.961 0.000 1.163 91 A HN 0.583 nan 8.150 nan 0.000 0.499 92 E N 1.293 121.445 120.200 -0.080 0.000 2.179 92 E HA 0.521 4.872 4.350 0.000 0.000 0.275 92 E C -1.203 175.390 176.600 -0.011 0.000 0.945 92 E CA -0.625 55.710 56.400 -0.110 0.000 0.792 92 E CB 2.200 31.814 29.700 -0.144 0.000 1.125 92 E HN 0.388 nan 8.360 nan 0.000 0.397 93 V N 3.853 123.777 119.914 0.016 0.000 2.376 93 V HA 0.235 4.355 4.120 0.000 0.000 0.287 93 V C -0.405 175.822 176.094 0.221 0.000 1.015 93 V CA -0.793 61.577 62.300 0.116 0.000 0.834 93 V CB 1.484 33.373 31.823 0.111 0.000 1.001 93 V HN 0.387 nan 8.190 nan 0.000 0.428 94 V N 6.892 126.931 119.914 0.209 0.000 2.370 94 V HA 0.728 4.848 4.120 0.000 0.000 0.283 94 V C -0.435 175.861 176.094 0.337 0.000 1.023 94 V CA -0.423 61.996 62.300 0.199 0.000 0.857 94 V CB 1.018 32.900 31.823 0.099 0.000 0.985 94 V HN 0.823 nan 8.190 nan 0.000 0.443 95 F N 1.353 121.372 119.950 0.116 0.000 2.678 95 F HA 0.669 5.196 4.527 0.000 0.000 0.308 95 F C -0.477 175.391 175.800 0.114 0.000 1.118 95 F CA -0.890 57.170 58.000 0.101 0.000 0.959 95 F CB 1.207 40.253 39.000 0.077 0.000 1.305 95 F HN 0.207 nan 8.300 nan 0.000 0.443 96 T N 2.523 117.149 114.554 0.119 0.000 2.794 96 T HA 0.673 5.023 4.350 0.000 0.000 0.296 96 T C -0.005 174.743 174.700 0.080 0.000 0.949 96 T CA 0.104 62.220 62.100 0.026 0.000 1.101 96 T CB 0.835 69.746 68.868 0.071 0.000 0.905 96 T HN 0.904 nan 8.240 nan 0.000 0.516 97 A N 3.707 126.464 122.820 -0.106 0.000 2.324 97 A HA 0.640 4.961 4.320 0.000 0.000 0.330 97 A C 0.762 178.260 177.584 -0.143 0.000 1.165 97 A CA -0.793 51.095 52.037 -0.247 0.000 0.813 97 A CB 0.255 18.756 19.000 -0.832 0.000 1.197 97 A HN 0.858 nan 8.150 nan 0.000 0.484 98 N N 0.706 119.419 118.700 0.022 0.000 2.741 98 N HA -0.192 4.548 4.740 0.000 0.000 0.251 98 N C 0.245 175.754 175.510 -0.002 0.000 1.112 98 N CA 1.405 54.445 53.050 -0.017 0.000 0.750 98 N CB -0.845 37.517 38.487 -0.208 0.000 1.119 98 N HN 0.856 nan 8.380 nan 0.000 0.561 99 D N -0.147 120.273 120.400 0.034 0.000 2.264 99 D HA 0.073 4.713 4.640 0.000 0.000 0.208 99 D C 0.586 176.903 176.300 0.028 0.000 0.966 99 D CA 1.140 55.155 54.000 0.026 0.000 0.864 99 D CB 0.103 40.928 40.800 0.042 0.000 0.933 99 D HN 0.298 nan 8.370 nan 0.000 0.499 100 S N -0.569 115.155 115.700 0.040 0.000 2.651 100 S HA 0.568 5.038 4.470 0.000 0.000 0.246 100 S C 0.217 174.831 174.600 0.024 0.000 1.039 100 S CA 0.034 58.251 58.200 0.029 0.000 1.013 100 S CB 0.943 64.162 63.200 0.031 0.000 0.861 100 S HN 0.459 nan 8.310 nan 0.000 0.485 101 G N 2.488 111.301 108.800 0.023 0.000 2.570 101 G HA2 -0.032 3.928 3.960 0.000 0.000 0.686 101 G HA3 -0.032 3.928 3.960 0.000 0.000 0.686 101 G C -3.498 171.421 174.900 0.032 0.000 1.257 101 G CA -1.412 43.700 45.100 0.021 0.000 0.846 101 G HN 0.026 nan 8.290 nan 0.000 0.627 102 P HA 0.260 nan 4.420 nan 0.000 0.261 102 P C -0.088 177.260 177.300 0.079 0.000 1.173 102 P CA 0.373 63.511 63.100 0.064 0.000 0.760 102 P CB 0.434 32.175 31.700 0.068 0.000 0.783 103 R N 2.717 123.308 120.500 0.151 0.000 2.836 103 R HA 0.473 4.813 4.340 0.000 0.000 0.269 103 R C 0.065 176.455 176.300 0.150 0.000 1.010 103 R CA -0.965 55.151 56.100 0.027 0.000 0.930 103 R CB 1.847 32.004 30.300 -0.238 0.000 1.218 103 R HN 0.429 nan 8.270 nan 0.000 0.473 104 R N 1.496 121.978 120.500 -0.031 0.000 2.294 104 R HA 0.370 4.710 4.340 0.000 0.000 0.319 104 R C -0.843 175.365 176.300 -0.152 0.000 0.984 104 R CA -0.440 55.692 56.100 0.053 0.000 0.861 104 R CB 0.930 31.243 30.300 0.022 0.000 1.104 104 R HN 0.417 nan 8.270 nan 0.000 0.451 105 Y N 0.600 120.943 120.300 0.071 0.000 2.335 105 Y HA 0.265 4.816 4.550 0.000 0.000 0.338 105 Y C 0.331 176.195 175.900 -0.061 0.000 0.977 105 Y CA -0.674 57.423 58.100 -0.004 0.000 1.114 105 Y CB 2.200 40.670 38.460 0.017 0.000 1.182 105 Y HN 0.372 nan 8.280 nan 0.000 0.463 106 T N 5.256 119.832 114.554 0.038 0.000 2.788 106 T HA 0.516 4.866 4.350 0.000 0.000 0.296 106 T C -0.189 174.484 174.700 -0.045 0.000 1.009 106 T CA -0.475 61.618 62.100 -0.012 0.000 0.949 106 T CB 0.191 69.042 68.868 -0.028 0.000 0.946 106 T HN 0.393 nan 8.240 nan 0.000 0.453 107 I N 3.240 123.770 120.570 -0.067 0.000 2.297 107 I HA 0.494 4.664 4.170 0.000 0.000 0.291 107 I C 0.567 176.644 176.117 -0.066 0.000 1.033 107 I CA -0.576 60.670 61.300 -0.090 0.000 1.253 107 I CB 0.783 38.712 38.000 -0.119 0.000 1.396 107 I HN 0.633 nan 8.210 nan 0.000 0.476 108 A N 5.743 128.532 122.820 -0.051 0.000 2.301 108 A HA 0.878 5.198 4.320 0.000 0.000 0.312 108 A C -0.256 177.314 177.584 -0.024 0.000 1.182 108 A CA -0.426 51.587 52.037 -0.039 0.000 0.826 108 A CB 0.949 19.933 19.000 -0.026 0.000 1.134 108 A HN 0.758 nan 8.150 nan 0.000 0.501 109 A N 1.982 124.784 122.820 -0.031 0.000 2.356 109 A HA 0.661 4.981 4.320 0.000 0.000 0.310 109 A C -1.108 176.483 177.584 0.011 0.000 1.075 109 A CA -0.439 51.593 52.037 -0.009 0.000 0.746 109 A CB 1.040 19.997 19.000 -0.071 0.000 1.221 109 A HN 1.562 nan 8.150 nan 0.000 0.443 110 L N 3.314 124.584 121.223 0.077 0.000 2.333 110 L HA 0.772 5.112 4.340 0.000 0.000 0.280 110 L C -1.323 175.656 176.870 0.182 0.000 1.004 110 L CA -0.319 54.579 54.840 0.097 0.000 0.820 110 L CB 1.103 43.219 42.059 0.095 0.000 1.247 110 L HN 0.613 nan 8.230 nan 0.000 0.416 111 L N 4.312 125.668 121.223 0.222 0.000 2.365 111 L HA 0.760 5.100 4.340 0.000 0.000 0.273 111 L C -0.242 176.996 176.870 0.612 0.000 1.000 111 L CA -0.439 54.647 54.840 0.410 0.000 0.819 111 L CB 1.972 44.240 42.059 0.348 0.000 1.284 111 L HN 0.648 nan 8.230 nan 0.000 0.418 112 S N 1.281 117.311 115.700 0.551 0.000 2.618 112 S HA 0.446 4.916 4.470 0.000 0.000 0.277 112 S C -2.190 172.323 174.600 -0.146 0.000 1.138 112 S CA -0.835 57.479 58.200 0.189 0.000 0.844 112 S CB 2.525 65.788 63.200 0.104 0.000 1.127 112 S HN 0.348 nan 8.310 nan 0.000 0.474 113 P HA -0.023 nan 4.420 nan 0.000 0.216 113 P C 0.078 177.256 177.300 -0.204 0.000 1.150 113 P CA 1.289 63.898 63.100 -0.820 0.000 0.837 113 P CB 0.080 31.443 31.700 -0.562 0.000 0.786 114 Y N -1.798 118.414 120.300 -0.146 0.000 2.636 114 Y HA 0.485 5.036 4.550 0.000 0.000 0.260 114 Y C 0.403 176.327 175.900 0.041 0.000 1.177 114 Y CA -0.062 57.978 58.100 -0.100 0.000 1.209 114 Y CB 0.622 38.968 38.460 -0.190 0.000 1.166 114 Y HN -0.200 nan 8.280 nan 0.000 0.531 115 S N 0.137 116.024 115.700 0.312 0.000 2.560 115 S HA 0.544 5.015 4.470 0.000 0.000 0.283 115 S C -1.739 173.051 174.600 0.316 0.000 1.141 115 S CA -0.565 57.792 58.200 0.262 0.000 0.902 115 S CB 0.307 63.582 63.200 0.125 0.000 1.104 115 S HN 0.212 nan 8.310 nan 0.000 0.454 116 Y N 0.456 120.818 120.300 0.104 0.000 2.588 116 Y HA 0.867 5.417 4.550 0.000 0.000 0.343 116 Y C -0.401 175.514 175.900 0.024 0.000 1.065 116 Y CA -1.013 57.123 58.100 0.061 0.000 1.038 116 Y CB 1.139 39.615 38.460 0.026 0.000 1.297 116 Y HN 0.490 nan 8.280 nan 0.000 0.467 117 S N 0.505 116.338 115.700 0.222 0.000 2.568 117 S HA 0.764 5.234 4.470 0.000 0.000 0.302 117 S C -1.224 173.499 174.600 0.206 0.000 1.082 117 S CA -0.334 57.942 58.200 0.127 0.000 1.009 117 S CB 1.642 64.890 63.200 0.080 0.000 1.069 117 S HN 0.935 nan 8.310 nan 0.000 0.500 118 T N 2.664 117.301 114.554 0.137 0.000 3.109 118 T HA 0.581 4.931 4.350 0.000 0.000 0.311 118 T C -1.163 173.562 174.700 0.041 0.000 1.011 118 T CA -0.335 61.823 62.100 0.097 0.000 1.026 118 T CB 1.024 69.968 68.868 0.127 0.000 1.047 118 T HN 0.646 nan 8.240 nan 0.000 0.448 119 T N 3.076 117.637 114.554 0.012 0.000 2.940 119 T HA 0.837 5.187 4.350 0.000 0.000 0.288 119 T C -0.587 174.088 174.700 -0.042 0.000 1.033 119 T CA -0.758 61.335 62.100 -0.010 0.000 1.033 119 T CB 1.666 70.530 68.868 -0.007 0.000 1.079 119 T HN 0.822 nan 8.240 nan 0.000 0.496 120 A N 1.524 124.313 122.820 -0.053 0.000 2.330 120 A HA 0.696 5.016 4.320 0.000 0.000 0.313 120 A C -0.726 176.820 177.584 -0.064 0.000 1.124 120 A CA -0.644 51.344 52.037 -0.082 0.000 0.774 120 A CB 0.904 19.834 19.000 -0.117 0.000 1.198 120 A HN 0.651 nan 8.150 nan 0.000 0.465 121 V N 3.422 123.296 119.914 -0.065 0.000 2.350 121 V HA 0.381 4.501 4.120 0.000 0.000 0.276 121 V C -0.265 175.753 176.094 -0.126 0.000 1.028 121 V CA -0.385 61.871 62.300 -0.073 0.000 0.860 121 V CB 1.248 33.038 31.823 -0.055 0.000 0.990 121 V HN 0.609 nan 8.190 nan 0.000 0.453 122 V N 4.691 124.507 119.914 -0.163 0.000 2.357 122 V HA 0.630 4.750 4.120 0.000 0.000 0.284 122 V C 0.261 176.224 176.094 -0.218 0.000 1.018 122 V CA -0.336 61.782 62.300 -0.304 0.000 0.841 122 V CB 1.659 33.300 31.823 -0.302 0.000 0.991 122 V HN 0.994 nan 8.190 nan 0.000 0.437 123 T N 0.928 115.345 114.554 -0.229 0.000 2.876 123 T HA 0.436 4.786 4.350 0.000 0.000 0.289 123 T C -0.574 174.052 174.700 -0.123 0.000 1.014 123 T CA -0.787 61.234 62.100 -0.132 0.000 0.986 123 T CB 1.890 70.708 68.868 -0.084 0.000 1.021 123 T HN 0.474 nan 8.240 nan 0.000 0.458 124 N N 4.125 122.779 118.700 -0.078 0.000 2.408 124 N HA 0.325 5.065 4.740 0.000 0.000 0.257 124 N C -1.732 173.764 175.510 -0.023 0.000 1.064 124 N CA -1.103 51.917 53.050 -0.050 0.000 0.952 124 N CB 0.848 39.313 38.487 -0.037 0.000 1.093 124 N HN 0.651 nan 8.380 nan 0.000 0.490 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.106 63.100 0.010 0.000 0.800 125 P CB 0.000 31.719 31.700 0.032 0.000 0.726