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 3dk2_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPHSYSTT 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 0.000 175.019 174.990 0.048 0.000 1.270 10 C CA 0.000 59.040 59.018 0.036 0.000 1.963 10 C CB 0.000 27.772 27.740 0.053 0.000 2.134 11 P HA 0.225 nan 4.420 nan 0.000 0.251 11 P C -0.161 177.196 177.300 0.096 0.000 1.223 11 P CA 0.294 63.493 63.100 0.165 0.000 0.796 11 P CB 0.326 32.232 31.700 0.343 0.000 1.068 12 L N -0.182 120.959 121.223 -0.137 0.000 2.439 12 L HA 0.649 4.996 4.340 0.011 0.000 0.270 12 L C -1.153 175.627 176.870 -0.149 0.000 0.972 12 L CA -0.616 54.085 54.840 -0.231 0.000 0.836 12 L CB 2.095 43.735 42.059 -0.698 0.000 1.255 12 L HN -0.239 nan 8.230 nan 0.000 0.404 13 M N 4.734 124.272 119.600 -0.104 0.000 2.593 13 M HA 0.699 5.186 4.480 0.011 0.000 0.290 13 M C -1.896 174.312 176.300 -0.154 0.000 1.244 13 M CA -0.640 54.566 55.300 -0.156 0.000 0.857 13 M CB 2.499 35.003 32.600 -0.160 0.000 1.738 13 M HN 0.375 nan 8.290 nan 0.000 0.461 14 V N 2.777 122.571 119.914 -0.200 0.000 2.709 14 V HA 0.584 4.711 4.120 0.011 0.000 0.308 14 V C -0.875 175.111 176.094 -0.179 0.000 1.062 14 V CA -0.848 61.357 62.300 -0.159 0.000 0.901 14 V CB 2.194 33.933 31.823 -0.141 0.000 1.003 14 V HN 0.838 nan 8.190 nan 0.000 0.425 15 K N 2.965 123.285 120.400 -0.134 0.000 2.541 15 K HA 0.772 5.098 4.320 0.011 0.000 0.250 15 K C -1.755 174.784 176.600 -0.102 0.000 0.950 15 K CA -0.455 55.758 56.287 -0.124 0.000 0.805 15 K CB 2.161 34.600 32.500 -0.101 0.000 1.166 15 K HN 0.519 nan 8.250 nan 0.000 0.430 16 V N 5.412 125.251 119.914 -0.125 0.000 2.495 16 V HA 0.525 4.651 4.120 0.011 0.000 0.298 16 V C -0.498 175.514 176.094 -0.137 0.000 1.031 16 V CA -0.904 61.310 62.300 -0.143 0.000 0.871 16 V CB 1.323 33.011 31.823 -0.225 0.000 0.988 16 V HN 0.654 nan 8.190 nan 0.000 0.432 17 L N 3.051 124.219 121.223 -0.092 0.000 2.362 17 L HA 0.613 4.960 4.340 0.011 0.000 0.271 17 L C -0.676 176.184 176.870 -0.018 0.000 1.002 17 L CA -0.589 54.220 54.840 -0.051 0.000 0.818 17 L CB 2.262 44.320 42.059 -0.002 0.000 1.298 17 L HN 0.573 nan 8.230 nan 0.000 0.420 18 D N 1.583 121.995 120.400 0.019 0.000 2.359 18 D HA 0.324 4.971 4.640 0.011 0.000 0.230 18 D C 0.562 176.986 176.300 0.207 0.000 1.118 18 D CA -0.283 53.809 54.000 0.153 0.000 0.844 18 D CB 2.126 43.029 40.800 0.170 0.000 1.059 18 D HN 0.602 nan 8.370 nan 0.000 0.493 19 A N 3.307 126.285 122.820 0.263 0.000 2.168 19 A HA 0.019 4.345 4.320 0.011 0.000 0.215 19 A C 1.821 179.519 177.584 0.190 0.000 1.152 19 A CA 0.542 52.695 52.037 0.194 0.000 0.716 19 A CB 0.136 19.246 19.000 0.182 0.000 0.794 19 A HN 0.487 nan 8.150 nan 0.000 0.465 20 V N -0.970 119.109 119.914 0.276 0.000 2.492 20 V HA -0.025 4.101 4.120 0.011 0.000 0.241 20 V C 2.351 178.555 176.094 0.183 0.000 1.041 20 V CA 1.593 64.028 62.300 0.226 0.000 1.057 20 V CB -0.444 31.559 31.823 0.299 0.000 0.711 20 V HN 0.468 nan 8.190 nan 0.000 0.468 21 R N 0.203 120.828 120.500 0.208 0.000 2.276 21 R HA 0.263 4.609 4.340 0.011 0.000 0.196 21 R C 1.330 177.693 176.300 0.104 0.000 0.961 21 R CA 0.657 56.842 56.100 0.142 0.000 1.024 21 R CB 0.114 30.498 30.300 0.141 0.000 0.940 21 R HN 0.549 nan 8.270 nan 0.000 0.480 22 G N 1.436 110.301 108.800 0.108 0.000 2.333 22 G HA2 -0.286 3.681 3.960 0.011 0.000 0.296 22 G HA3 -0.286 3.681 3.960 0.011 0.000 0.296 22 G C -0.247 174.688 174.900 0.059 0.000 1.059 22 G CA 0.556 45.702 45.100 0.076 0.000 1.050 22 G HN 0.434 nan 8.290 nan 0.000 0.508 23 S N -1.219 114.517 115.700 0.060 0.000 2.638 23 S HA 0.892 5.368 4.470 0.011 0.000 0.274 23 S C -2.989 171.619 174.600 0.012 0.000 1.157 23 S CA -1.199 57.023 58.200 0.037 0.000 0.826 23 S CB 3.208 66.436 63.200 0.046 0.000 1.139 23 S HN 0.294 nan 8.310 nan 0.000 0.474 24 P HA 0.336 nan 4.420 nan 0.000 0.271 24 P C -0.702 176.545 177.300 -0.088 0.000 1.216 24 P CA -0.034 63.038 63.100 -0.048 0.000 0.776 24 P CB 0.467 32.144 31.700 -0.039 0.000 0.881 25 A N 4.779 127.477 122.820 -0.202 0.000 2.347 25 A HA 0.400 4.726 4.320 0.011 0.000 0.287 25 A C 0.453 177.887 177.584 -0.250 0.000 1.199 25 A CA -0.525 51.288 52.037 -0.374 0.000 0.851 25 A CB -0.682 17.755 19.000 -0.937 0.000 1.118 25 A HN 0.474 nan 8.150 nan 0.000 0.525 26 I N 1.823 122.327 120.570 -0.110 0.000 2.428 26 I HA 0.217 4.394 4.170 0.011 0.000 0.296 26 I C 0.757 176.846 176.117 -0.046 0.000 0.985 26 I CA -0.399 60.862 61.300 -0.065 0.000 1.260 26 I CB 0.939 38.929 38.000 -0.016 0.000 1.389 26 I HN 0.918 nan 8.210 nan 0.000 0.484 27 N N 1.783 120.449 118.700 -0.056 0.000 2.780 27 N HA -0.138 4.609 4.740 0.011 0.000 0.248 27 N C -0.836 174.644 175.510 -0.048 0.000 1.102 27 N CA -0.195 52.831 53.050 -0.039 0.000 0.697 27 N CB -0.493 37.989 38.487 -0.007 0.000 1.028 27 N HN 0.228 nan 8.380 nan 0.000 0.554 28 V N 1.077 120.925 119.914 -0.110 0.000 2.432 28 V HA 0.536 4.662 4.120 0.011 0.000 0.275 28 V C 0.782 176.810 176.094 -0.110 0.000 1.043 28 V CA -0.349 61.870 62.300 -0.135 0.000 0.925 28 V CB 1.415 33.075 31.823 -0.272 0.000 0.985 28 V HN 0.302 nan 8.190 nan 0.000 0.466 29 A N 5.671 128.452 122.820 -0.064 0.000 2.409 29 A HA 0.633 4.960 4.320 0.011 0.000 0.262 29 A C -0.392 177.145 177.584 -0.078 0.000 1.113 29 A CA -0.190 51.805 52.037 -0.069 0.000 0.790 29 A CB 0.394 19.412 19.000 0.030 0.000 1.046 29 A HN 0.693 nan 8.150 nan 0.000 0.496 30 V N 4.428 124.220 119.914 -0.204 0.000 2.656 30 V HA 0.412 4.538 4.120 0.011 0.000 0.307 30 V C -0.544 175.310 176.094 -0.400 0.000 1.051 30 V CA -0.614 61.572 62.300 -0.192 0.000 0.893 30 V CB 1.740 33.456 31.823 -0.178 0.000 0.999 30 V HN 0.945 nan 8.190 nan 0.000 0.426 31 H N 2.778 121.712 119.070 -0.228 0.000 2.547 31 H HA 0.575 5.137 4.556 0.011 0.000 0.342 31 H C -1.157 173.815 175.328 -0.593 0.000 1.048 31 H CA -0.470 55.329 56.048 -0.415 0.000 1.204 31 H CB 2.425 31.955 29.762 -0.386 0.000 1.493 31 H HN 0.409 nan 8.280 nan 0.000 0.511 32 V N 5.017 124.617 119.914 -0.523 0.000 2.435 32 V HA 0.367 4.494 4.120 0.011 0.000 0.290 32 V C -0.392 175.426 176.094 -0.459 0.000 1.030 32 V CA -0.509 61.586 62.300 -0.341 0.000 0.881 32 V CB 0.851 32.662 31.823 -0.020 0.000 0.983 32 V HN 0.493 nan 8.190 nan 0.000 0.445 33 F N 2.612 122.647 119.950 0.143 0.000 2.593 33 F HA 0.708 5.242 4.527 0.011 0.000 0.320 33 F C 0.144 176.112 175.800 0.280 0.000 1.060 33 F CA -0.899 57.230 58.000 0.215 0.000 0.940 33 F CB 1.943 40.994 39.000 0.085 0.000 1.268 33 F HN 0.276 nan 8.300 nan 0.000 0.475 34 R N 1.398 122.199 120.500 0.501 0.000 2.599 34 R HA 0.393 4.739 4.340 0.011 0.000 0.295 34 R C -1.062 175.290 176.300 0.087 0.000 0.963 34 R CA -1.114 55.028 56.100 0.069 0.000 0.883 34 R CB 1.613 31.816 30.300 -0.162 0.000 1.171 34 R HN 0.489 nan 8.270 nan 0.000 0.450 35 K N 2.889 123.142 120.400 -0.245 0.000 2.361 35 K HA 0.117 4.444 4.320 0.011 0.000 0.283 35 K C -0.581 175.774 176.600 -0.408 0.000 1.078 35 K CA 0.199 56.079 56.287 -0.678 0.000 1.041 35 K CB 0.387 32.464 32.500 -0.705 0.000 0.932 35 K HN 0.626 nan 8.250 nan 0.000 0.462 36 A N 3.900 126.514 122.820 -0.343 0.000 2.520 36 A HA 0.287 4.614 4.320 0.011 0.000 0.235 36 A C 1.396 178.852 177.584 -0.213 0.000 1.065 36 A CA 0.567 52.481 52.037 -0.205 0.000 0.764 36 A CB 0.109 19.020 19.000 -0.148 0.000 1.002 36 A HN 0.908 nan 8.150 nan 0.000 0.502 37 A N 1.382 124.116 122.820 -0.144 0.000 2.076 37 A HA -0.123 4.204 4.320 0.011 0.000 0.220 37 A C 1.137 178.648 177.584 -0.121 0.000 1.160 37 A CA 1.683 53.645 52.037 -0.124 0.000 0.653 37 A CB -0.435 18.514 19.000 -0.084 0.000 0.801 37 A HN 0.866 nan 8.150 nan 0.000 0.455 38 D N -1.149 119.178 120.400 -0.121 0.000 2.722 38 D HA 0.156 4.802 4.640 0.011 0.000 0.239 38 D C -0.834 175.377 176.300 -0.150 0.000 1.249 38 D CA -0.070 53.863 54.000 -0.111 0.000 0.830 38 D CB -0.287 40.465 40.800 -0.081 0.000 1.025 38 D HN 0.147 nan 8.370 nan 0.000 0.486 39 D N 1.305 121.581 120.400 -0.205 0.000 2.692 39 D HA -0.161 4.486 4.640 0.011 0.000 0.233 39 D C 0.013 176.107 176.300 -0.343 0.000 1.172 39 D CA 1.401 55.230 54.000 -0.286 0.000 0.636 39 D CB -1.125 39.550 40.800 -0.209 0.000 1.028 39 D HN 0.599 nan 8.370 nan 0.000 0.419 40 T N -4.113 110.228 114.554 -0.355 0.000 2.910 40 T HA 0.654 5.011 4.350 0.011 0.000 0.287 40 T C -0.396 174.058 174.700 -0.410 0.000 1.050 40 T CA -0.970 60.938 62.100 -0.320 0.000 1.011 40 T CB 1.231 70.016 68.868 -0.139 0.000 1.195 40 T HN 0.162 nan 8.240 nan 0.000 0.540 41 W N 1.187 122.430 121.300 -0.094 0.000 2.283 41 W HA 0.470 5.138 4.660 0.013 0.000 0.317 41 W C 0.195 176.702 176.519 -0.020 0.000 1.042 41 W CA -0.602 56.683 57.345 -0.101 0.000 1.348 41 W CB 0.767 30.072 29.460 -0.258 0.000 1.216 41 W HN 0.682 nan 8.180 nan 0.000 0.404 42 E N 5.044 125.441 120.200 0.328 0.000 2.223 42 E HA 0.140 4.497 4.350 0.011 0.000 0.282 42 E C -2.023 174.890 176.600 0.522 0.000 1.046 42 E CA -1.904 54.685 56.400 0.315 0.000 0.857 42 E CB 0.712 30.532 29.700 0.199 0.000 1.055 42 E HN -0.056 nan 8.360 nan 0.000 0.409 43 P HA -0.103 nan 4.420 nan 0.000 0.264 43 P C -0.749 176.770 177.300 0.365 0.000 1.183 43 P CA 0.522 63.942 63.100 0.534 0.000 0.763 43 P CB 0.390 32.309 31.700 0.364 0.000 0.807 44 F N 2.775 122.764 119.950 0.065 0.000 2.658 44 F HA 0.582 5.115 4.527 0.010 0.000 0.293 44 F C 0.188 175.980 175.800 -0.012 0.000 0.986 44 F CA 0.594 58.642 58.000 0.080 0.000 1.182 44 F CB 0.483 39.594 39.000 0.186 0.000 0.965 44 F HN 0.415 nan 8.300 nan 0.000 0.659 45 A N -0.381 122.397 122.820 -0.070 0.000 2.540 45 A HA 0.691 5.018 4.320 0.011 0.000 0.291 45 A C -1.017 176.439 177.584 -0.213 0.000 1.083 45 A CA 0.088 52.011 52.037 -0.190 0.000 0.650 45 A CB 0.547 19.428 19.000 -0.197 0.000 1.292 45 A HN 0.753 nan 8.150 nan 0.000 0.435 46 S N -1.294 114.268 115.700 -0.231 0.000 2.633 46 S HA 0.855 5.332 4.470 0.011 0.000 0.271 46 S C -0.401 174.039 174.600 -0.267 0.000 1.112 46 S CA 0.594 58.597 58.200 -0.328 0.000 0.828 46 S CB 0.633 63.584 63.200 -0.414 0.000 1.086 46 S HN 2.974 nan 8.310 nan 0.000 0.461 47 G N 0.750 109.367 108.800 -0.304 0.000 2.321 47 G HA2 0.470 4.437 3.960 0.011 0.000 0.298 47 G HA3 0.470 4.437 3.960 0.011 0.000 0.298 47 G C -2.337 172.444 174.900 -0.198 0.000 1.385 47 G CA -0.913 44.063 45.100 -0.207 0.000 0.856 47 G HN 0.719 nan 8.290 nan 0.000 0.584 48 K N 0.238 120.555 120.400 -0.138 0.000 2.203 48 K HA 0.679 5.006 4.320 0.011 0.000 0.251 48 K C 0.555 177.092 176.600 -0.105 0.000 0.944 48 K CA -0.537 55.681 56.287 -0.116 0.000 0.829 48 K CB 1.750 34.201 32.500 -0.082 0.000 1.125 48 K HN 0.796 nan 8.250 nan 0.000 0.430 49 T N -0.939 113.547 114.554 -0.114 0.000 2.856 49 T HA 0.105 4.462 4.350 0.011 0.000 0.306 49 T C 0.684 175.340 174.700 -0.074 0.000 1.062 49 T CA -0.805 61.230 62.100 -0.109 0.000 1.083 49 T CB 0.964 69.748 68.868 -0.140 0.000 0.984 49 T HN 0.566 nan 8.240 nan 0.000 0.542 50 S N 0.230 115.899 115.700 -0.052 0.000 2.713 50 S HA 0.301 4.778 4.470 0.011 0.000 0.277 50 S C 1.202 175.786 174.600 -0.027 0.000 1.168 50 S CA -0.556 57.629 58.200 -0.025 0.000 0.994 50 S CB 0.841 64.046 63.200 0.009 0.000 1.054 50 S HN 0.805 nan 8.310 nan 0.000 0.555 51 E N 0.823 121.015 120.200 -0.014 0.000 2.169 51 E HA -0.188 4.168 4.350 0.011 0.000 0.202 51 E C 1.786 178.379 176.600 -0.012 0.000 1.016 51 E CA 2.014 58.407 56.400 -0.011 0.000 0.817 51 E CB -0.405 29.292 29.700 -0.005 0.000 0.736 51 E HN 0.745 nan 8.360 nan 0.000 0.462 52 S N -1.872 113.824 115.700 -0.007 0.000 2.605 52 S HA 0.246 4.722 4.470 0.011 0.000 0.217 52 S C 1.422 176.005 174.600 -0.028 0.000 0.958 52 S CA 0.329 58.525 58.200 -0.006 0.000 0.919 52 S CB 0.318 63.530 63.200 0.019 0.000 0.780 52 S HN 0.468 nan 8.310 nan 0.000 0.507 53 G N 0.524 109.292 108.800 -0.054 0.000 2.153 53 G HA2 -0.240 3.726 3.960 0.011 0.000 0.252 53 G HA3 -0.240 3.726 3.960 0.011 0.000 0.252 53 G C -0.304 174.530 174.900 -0.110 0.000 0.994 53 G CA 0.341 45.383 45.100 -0.097 0.000 0.698 53 G HN 0.630 nan 8.290 nan 0.000 0.521 54 E N -1.077 119.067 120.200 -0.094 0.000 2.256 54 E HA 0.660 5.016 4.350 0.011 0.000 0.267 54 E C -0.965 175.517 176.600 -0.197 0.000 0.892 54 E CA -1.130 55.165 56.400 -0.175 0.000 0.775 54 E CB 2.199 31.801 29.700 -0.164 0.000 1.207 54 E HN 0.144 nan 8.360 nan 0.000 0.420 55 L N 3.527 124.567 121.223 -0.306 0.000 2.342 55 L HA 0.330 4.677 4.340 0.011 0.000 0.276 55 L C -1.202 175.479 176.870 -0.315 0.000 0.997 55 L CA -0.280 54.424 54.840 -0.226 0.000 0.838 55 L CB 0.500 42.451 42.059 -0.181 0.000 1.224 55 L HN 0.574 nan 8.230 nan 0.000 0.416 56 H N 3.114 122.139 119.070 -0.076 0.000 2.676 56 H HA 0.527 5.088 4.556 0.009 0.000 0.352 56 H C 0.629 175.911 175.328 -0.076 0.000 1.193 56 H CA -0.297 55.709 56.048 -0.070 0.000 1.243 56 H CB 1.801 31.530 29.762 -0.055 0.000 1.751 56 H HN 0.758 nan 8.280 nan 0.000 0.567 57 G N 0.838 109.680 108.800 0.069 0.000 2.198 57 G HA2 -0.274 3.692 3.960 0.011 0.000 0.260 57 G HA3 -0.274 3.692 3.960 0.011 0.000 0.260 57 G C 1.010 175.877 174.900 -0.054 0.000 1.025 57 G CA 0.645 45.745 45.100 -0.001 0.000 0.769 57 G HN 0.530 nan 8.290 nan 0.000 0.507 58 L N -1.231 119.941 121.223 -0.084 0.000 1.976 58 L HA 0.096 4.443 4.340 0.011 0.000 0.209 58 L C 2.035 178.816 176.870 -0.147 0.000 1.071 58 L CA 2.317 57.081 54.840 -0.127 0.000 0.746 58 L CB -0.215 41.756 42.059 -0.147 0.000 0.890 58 L HN 0.524 nan 8.230 nan 0.000 0.432 59 T N -2.729 111.747 114.554 -0.130 0.000 2.645 59 T HA 0.434 4.791 4.350 0.011 0.000 0.273 59 T C -0.605 174.075 174.700 -0.034 0.000 0.960 59 T CA -0.024 62.009 62.100 -0.111 0.000 1.051 59 T CB 1.642 70.500 68.868 -0.016 0.000 1.366 59 T HN 0.281 nan 8.240 nan 0.000 0.536 60 T N -1.489 113.088 114.554 0.039 0.000 2.916 60 T HA 0.528 4.885 4.350 0.011 0.000 0.292 60 T C 0.835 175.633 174.700 0.164 0.000 1.064 60 T CA -0.591 61.553 62.100 0.074 0.000 1.011 60 T CB 1.643 70.539 68.868 0.048 0.000 1.152 60 T HN 0.625 nan 8.240 nan 0.000 0.510 61 E N 0.178 120.467 120.200 0.147 0.000 2.118 61 E HA -0.169 4.187 4.350 0.011 0.000 0.195 61 E C 1.767 178.476 176.600 0.182 0.000 0.992 61 E CA 1.399 57.911 56.400 0.186 0.000 0.804 61 E CB 0.024 29.802 29.700 0.130 0.000 0.741 61 E HN 0.770 nan 8.360 nan 0.000 0.458 62 E N -0.023 120.259 120.200 0.136 0.000 2.204 62 E HA -0.194 4.163 4.350 0.011 0.000 0.194 62 E C 1.798 178.495 176.600 0.162 0.000 0.989 62 E CA 0.930 57.402 56.400 0.120 0.000 0.824 62 E CB 0.089 29.838 29.700 0.082 0.000 0.756 62 E HN 0.261 nan 8.360 nan 0.000 0.477 63 E N -0.260 120.069 120.200 0.216 0.000 2.476 63 E HA -0.045 4.312 4.350 0.011 0.000 0.199 63 E C -0.033 176.913 176.600 0.578 0.000 1.021 63 E CA -0.255 56.324 56.400 0.298 0.000 0.907 63 E CB 0.295 30.093 29.700 0.164 0.000 0.974 63 E HN 0.023 nan 8.360 nan 0.000 0.489 64 F N 3.621 123.754 119.950 0.305 0.000 2.573 64 F HA 0.199 4.733 4.527 0.013 0.000 0.349 64 F C -0.082 175.801 175.800 0.138 0.000 1.213 64 F CA -1.402 56.737 58.000 0.232 0.000 1.300 64 F CB -0.225 38.848 39.000 0.123 0.000 1.661 64 F HN -0.158 nan 8.300 nan 0.000 0.616 65 V N 0.490 120.469 119.914 0.107 0.000 3.036 65 V HA 0.399 4.525 4.120 0.011 0.000 0.308 65 V C 0.574 176.601 176.094 -0.111 0.000 1.070 65 V CA -1.208 61.086 62.300 -0.011 0.000 1.056 65 V CB 0.700 32.558 31.823 0.058 0.000 1.084 65 V HN 0.449 nan 8.190 nan 0.000 0.471 66 E N 0.826 120.964 120.200 -0.103 0.000 2.641 66 E HA 0.357 4.714 4.350 0.011 0.000 0.272 66 E C 0.467 177.001 176.600 -0.109 0.000 0.990 66 E CA 1.595 57.938 56.400 -0.094 0.000 0.971 66 E CB 0.120 29.786 29.700 -0.057 0.000 0.967 66 E HN 1.312 nan 8.360 nan 0.000 0.464 67 G N 1.380 110.097 108.800 -0.139 0.000 2.362 67 G HA2 0.064 4.031 3.960 0.011 0.000 0.288 67 G HA3 0.064 4.031 3.960 0.011 0.000 0.288 67 G C -1.295 173.385 174.900 -0.366 0.000 1.305 67 G CA -1.021 43.904 45.100 -0.293 0.000 0.910 67 G HN 0.410 nan 8.290 nan 0.000 0.518 68 I N 0.888 121.170 120.570 -0.480 0.000 2.336 68 I HA 0.490 4.667 4.170 0.011 0.000 0.292 68 I C -0.737 175.104 176.117 -0.460 0.000 0.991 68 I CA -0.539 60.558 61.300 -0.339 0.000 1.227 68 I CB 1.219 39.116 38.000 -0.171 0.000 1.366 68 I HN 0.426 nan 8.210 nan 0.000 0.466 69 Y N 4.620 124.703 120.300 -0.361 0.000 2.524 69 Y HA 0.484 5.041 4.550 0.011 0.000 0.344 69 Y C -0.036 175.652 175.900 -0.353 0.000 1.012 69 Y CA -0.877 56.990 58.100 -0.389 0.000 1.068 69 Y CB 2.047 40.037 38.460 -0.783 0.000 1.249 69 Y HN 0.383 nan 8.280 nan 0.000 0.468 70 K N 1.717 122.060 120.400 -0.094 0.000 2.502 70 K HA 0.650 4.976 4.320 0.011 0.000 0.254 70 K C -2.064 174.529 176.600 -0.010 0.000 0.947 70 K CA -0.511 55.648 56.287 -0.213 0.000 0.834 70 K CB 1.209 33.198 32.500 -0.852 0.000 1.112 70 K HN 0.508 nan 8.250 nan 0.000 0.427 71 V N 4.246 124.202 119.914 0.070 0.000 2.347 71 V HA 0.294 4.420 4.120 0.011 0.000 0.280 71 V C -0.429 175.669 176.094 0.007 0.000 1.021 71 V CA -0.601 61.730 62.300 0.053 0.000 0.847 71 V CB 1.335 33.233 31.823 0.126 0.000 0.990 71 V HN 0.770 nan 8.190 nan 0.000 0.444 72 E N 4.672 124.851 120.200 -0.035 0.000 2.145 72 E HA 0.496 4.852 4.350 0.011 0.000 0.270 72 E C -1.238 175.324 176.600 -0.065 0.000 0.906 72 E CA -0.652 55.691 56.400 -0.093 0.000 0.761 72 E CB 2.388 31.980 29.700 -0.181 0.000 1.116 72 E HN 0.516 nan 8.360 nan 0.000 0.408 73 I N 3.179 123.709 120.570 -0.067 0.000 2.307 73 I HA 0.059 4.236 4.170 0.011 0.000 0.289 73 I C -0.295 175.826 176.117 0.007 0.000 1.021 73 I CA -0.454 60.815 61.300 -0.053 0.000 1.224 73 I CB 0.961 38.900 38.000 -0.102 0.000 1.376 73 I HN 0.250 nan 8.210 nan 0.000 0.470 74 D N 5.381 125.807 120.400 0.042 0.000 2.455 74 D HA 0.029 4.676 4.640 0.011 0.000 0.234 74 D C 1.469 177.823 176.300 0.090 0.000 1.224 74 D CA 0.164 54.223 54.000 0.099 0.000 0.999 74 D CB 0.532 41.396 40.800 0.107 0.000 1.072 74 D HN 0.615 nan 8.370 nan 0.000 0.514 75 T N -1.517 113.110 114.554 0.122 0.000 3.067 75 T HA -0.068 4.288 4.350 0.011 0.000 0.261 75 T C 1.606 176.481 174.700 0.291 0.000 1.110 75 T CA 0.204 62.403 62.100 0.165 0.000 1.113 75 T CB 0.391 69.382 68.868 0.205 0.000 0.917 75 T HN 0.181 nan 8.240 nan 0.000 0.499 76 K N 1.592 122.129 120.400 0.228 0.000 2.097 76 K HA -0.066 4.260 4.320 0.011 0.000 0.205 76 K C 2.340 179.044 176.600 0.172 0.000 1.050 76 K CA 1.398 57.812 56.287 0.212 0.000 0.938 76 K CB -0.175 32.395 32.500 0.117 0.000 0.718 76 K HN 0.469 nan 8.250 nan 0.000 0.442 77 S N 0.071 115.850 115.700 0.131 0.000 2.402 77 S HA -0.160 4.317 4.470 0.011 0.000 0.229 77 S C 1.704 176.351 174.600 0.078 0.000 1.021 77 S CA 0.788 59.044 58.200 0.093 0.000 0.974 77 S CB -0.569 62.679 63.200 0.079 0.000 0.800 77 S HN 0.411 nan 8.310 nan 0.000 0.484 78 Y N 1.564 121.820 120.300 -0.074 0.000 2.070 78 Y HA -0.137 4.414 4.550 0.002 0.000 0.279 78 Y C 1.963 177.729 175.900 -0.225 0.000 1.134 78 Y CA 1.008 58.970 58.100 -0.231 0.000 1.113 78 Y CB -0.946 37.245 38.460 -0.448 0.000 0.981 78 Y HN 0.223 nan 8.280 nan 0.000 0.487 79 W N 0.982 122.166 121.300 -0.195 0.000 2.338 79 W HA -0.192 4.477 4.660 0.014 0.000 0.304 79 W C 2.533 178.945 176.519 -0.178 0.000 1.212 79 W CA 1.639 58.832 57.345 -0.254 0.000 1.264 79 W CB -0.338 29.098 29.460 -0.040 0.000 1.142 79 W HN -0.028 nan 8.180 nan 0.000 0.512 80 K N 0.123 120.599 120.400 0.127 0.000 2.009 80 K HA -0.174 4.153 4.320 0.011 0.000 0.210 80 K C 2.281 178.884 176.600 0.003 0.000 1.049 80 K CA 1.614 57.942 56.287 0.067 0.000 0.929 80 K CB -0.716 31.821 32.500 0.062 0.000 0.714 80 K HN 0.114 nan 8.250 nan 0.000 0.440 81 A N 1.102 123.897 122.820 -0.041 0.000 2.032 81 A HA -0.147 4.179 4.320 0.011 0.000 0.221 81 A C 1.876 179.406 177.584 -0.090 0.000 1.165 81 A CA 1.292 53.293 52.037 -0.061 0.000 0.645 81 A CB -0.525 18.435 19.000 -0.066 0.000 0.807 81 A HN 0.225 nan 8.150 nan 0.000 0.453 82 L N -1.584 119.552 121.223 -0.146 0.000 2.591 82 L HA 0.153 4.500 4.340 0.011 0.000 0.228 82 L C 1.580 178.439 176.870 -0.017 0.000 1.133 82 L CA 0.616 55.383 54.840 -0.122 0.000 0.880 82 L CB -0.247 41.679 42.059 -0.222 0.000 1.033 82 L HN 0.624 nan 8.230 nan 0.000 0.450 83 G N 0.431 109.232 108.800 0.002 0.000 2.131 83 G HA2 -0.208 3.759 3.960 0.011 0.000 0.223 83 G HA3 -0.208 3.759 3.960 0.011 0.000 0.223 83 G C 0.201 175.128 174.900 0.045 0.000 0.990 83 G CA -0.118 44.995 45.100 0.022 0.000 0.671 83 G HN 0.192 nan 8.290 nan 0.000 0.521 84 I N -0.328 120.289 120.570 0.078 0.000 3.217 84 I HA 0.780 4.957 4.170 0.011 0.000 0.308 84 I C 0.399 176.566 176.117 0.084 0.000 1.091 84 I CA -0.766 60.588 61.300 0.090 0.000 1.013 84 I CB 1.831 39.923 38.000 0.153 0.000 1.250 84 I HN 0.305 nan 8.210 nan 0.000 0.496 85 S N 3.956 119.686 115.700 0.051 0.000 2.746 85 S HA 0.538 5.015 4.470 0.011 0.000 0.273 85 S C -2.460 172.132 174.600 -0.013 0.000 1.172 85 S CA -0.927 57.295 58.200 0.037 0.000 1.116 85 S CB 0.897 64.110 63.200 0.022 0.000 1.057 85 S HN 0.442 nan 8.310 nan 0.000 0.483 86 P HA 0.331 nan 4.420 nan 0.000 0.297 86 P C 0.318 177.527 177.300 -0.151 0.000 1.303 86 P CA -0.593 62.437 63.100 -0.117 0.000 0.753 86 P CB 0.449 32.192 31.700 0.072 0.000 1.281 87 F N -0.963 118.724 119.950 -0.438 0.000 2.399 87 F HA 0.158 4.690 4.527 0.009 0.000 0.282 87 F C 1.204 176.802 175.800 -0.337 0.000 1.027 87 F CA 0.518 58.200 58.000 -0.531 0.000 1.333 87 F CB -0.626 37.779 39.000 -0.991 0.000 1.132 87 F HN 0.207 nan 8.300 nan 0.000 0.590 88 H N 0.624 119.669 119.070 -0.042 0.000 2.660 88 H HA 0.119 4.680 4.556 0.010 0.000 0.374 88 H C 1.222 176.452 175.328 -0.163 0.000 1.291 88 H CA 0.327 56.313 56.048 -0.104 0.000 1.437 88 H CB 0.497 30.308 29.762 0.081 0.000 1.509 88 H HN 0.075 nan 8.280 nan 0.000 0.614 89 E N 0.569 120.697 120.200 -0.119 0.000 2.086 89 E HA -0.018 4.338 4.350 0.011 0.000 0.190 89 E C 0.407 176.970 176.600 -0.062 0.000 0.975 89 E CA 1.067 57.361 56.400 -0.177 0.000 0.813 89 E CB 0.247 29.728 29.700 -0.366 0.000 0.768 89 E HN 0.746 nan 8.360 nan 0.000 0.457 90 H N -2.804 116.288 119.070 0.035 0.000 2.917 90 H HA 0.690 5.252 4.556 0.010 0.000 0.269 90 H C -1.112 174.097 175.328 -0.198 0.000 1.488 90 H CA -0.796 55.227 56.048 -0.042 0.000 1.173 90 H CB 0.859 30.599 29.762 -0.037 0.000 1.868 90 H HN -0.013 nan 8.280 nan 0.000 0.600 91 A N 0.304 123.047 122.820 -0.130 0.000 2.337 91 A HA 0.547 4.874 4.320 0.011 0.000 0.331 91 A C -0.675 176.872 177.584 -0.062 0.000 1.137 91 A CA -0.698 51.014 52.037 -0.542 0.000 0.807 91 A CB 1.297 19.603 19.000 -1.157 0.000 1.250 91 A HN 0.605 nan 8.150 nan 0.000 0.468 92 E N 1.094 121.337 120.200 0.072 0.000 2.283 92 E HA 0.397 4.754 4.350 0.011 0.000 0.258 92 E C -1.660 175.045 176.600 0.176 0.000 0.893 92 E CA -0.458 56.022 56.400 0.134 0.000 0.798 92 E CB 2.037 31.833 29.700 0.160 0.000 1.242 92 E HN 0.319 nan 8.360 nan 0.000 0.414 93 V N 3.324 123.331 119.914 0.156 0.000 2.328 93 V HA 0.264 4.390 4.120 0.011 0.000 0.278 93 V C 0.007 176.267 176.094 0.277 0.000 1.021 93 V CA -0.737 61.697 62.300 0.223 0.000 0.838 93 V CB 1.428 33.379 31.823 0.213 0.000 0.999 93 V HN 0.387 nan 8.190 nan 0.000 0.447 94 V N 7.078 127.148 119.914 0.259 0.000 2.398 94 V HA 0.707 4.834 4.120 0.011 0.000 0.286 94 V C -0.392 175.913 176.094 0.351 0.000 1.026 94 V CA -0.402 62.032 62.300 0.223 0.000 0.868 94 V CB 1.117 33.040 31.823 0.167 0.000 0.982 94 V HN 0.821 nan 8.190 nan 0.000 0.443 95 F N 1.351 121.391 119.950 0.150 0.000 2.686 95 F HA 0.742 5.276 4.527 0.011 0.000 0.311 95 F C -0.357 175.524 175.800 0.136 0.000 1.128 95 F CA -0.950 57.127 58.000 0.128 0.000 0.946 95 F CB 1.227 40.290 39.000 0.105 0.000 1.336 95 F HN 0.241 nan 8.300 nan 0.000 0.457 96 T N 2.008 116.681 114.554 0.199 0.000 2.817 96 T HA 0.704 5.060 4.350 0.011 0.000 0.293 96 T C -0.064 174.750 174.700 0.190 0.000 0.964 96 T CA -0.067 62.087 62.100 0.090 0.000 1.085 96 T CB 1.125 70.040 68.868 0.078 0.000 0.921 96 T HN 0.918 nan 8.240 nan 0.000 0.502 97 A N 2.987 125.838 122.820 0.052 0.000 2.325 97 A HA 0.628 4.954 4.320 0.011 0.000 0.333 97 A C 0.523 178.067 177.584 -0.068 0.000 1.155 97 A CA -1.128 50.839 52.037 -0.117 0.000 0.814 97 A CB -0.074 18.591 19.000 -0.558 0.000 1.206 97 A HN 0.933 nan 8.150 nan 0.000 0.482 98 N N 1.094 119.852 118.700 0.097 0.000 2.701 98 N HA -0.224 4.523 4.740 0.011 0.000 0.252 98 N C 0.266 175.810 175.510 0.057 0.000 1.002 98 N CA 1.080 54.203 53.050 0.121 0.000 0.758 98 N CB -0.752 37.731 38.487 -0.007 0.000 0.937 98 N HN 0.776 nan 8.380 nan 0.000 0.538 99 D N -1.973 118.472 120.400 0.075 0.000 2.371 99 D HA -0.047 4.600 4.640 0.011 0.000 0.221 99 D C 0.802 177.129 176.300 0.045 0.000 0.986 99 D CA 0.648 54.674 54.000 0.044 0.000 0.899 99 D CB 0.041 40.869 40.800 0.046 0.000 0.902 99 D HN 0.322 nan 8.370 nan 0.000 0.530 100 S N -0.716 115.021 115.700 0.061 0.000 2.663 100 S HA 0.492 4.969 4.470 0.011 0.000 0.243 100 S C 0.356 174.980 174.600 0.040 0.000 1.009 100 S CA 0.293 58.521 58.200 0.046 0.000 0.988 100 S CB -0.306 62.923 63.200 0.049 0.000 0.896 100 S HN 0.707 nan 8.310 nan 0.000 0.502 101 G N 2.335 111.161 108.800 0.042 0.000 2.629 101 G HA2 -0.064 3.902 3.960 0.011 0.000 0.686 101 G HA3 -0.064 3.902 3.960 0.011 0.000 0.686 101 G C -3.499 171.439 174.900 0.062 0.000 1.232 101 G CA -0.978 44.147 45.100 0.041 0.000 0.803 101 G HN 0.141 nan 8.290 nan 0.000 0.638 102 P HA 0.391 nan 4.420 nan 0.000 0.282 102 P C -0.208 177.149 177.300 0.095 0.000 1.274 102 P CA -0.165 63.003 63.100 0.114 0.000 0.770 102 P CB 1.002 32.769 31.700 0.112 0.000 0.867 103 R N 2.989 123.544 120.500 0.093 0.000 2.700 103 R HA 0.487 4.834 4.340 0.011 0.000 0.253 103 R C 0.705 176.971 176.300 -0.056 0.000 1.091 103 R CA -1.034 55.007 56.100 -0.098 0.000 1.104 103 R CB 1.065 31.144 30.300 -0.367 0.000 1.202 103 R HN 0.494 nan 8.270 nan 0.000 0.532 104 R N 0.940 121.363 120.500 -0.129 0.000 2.308 104 R HA 0.281 4.628 4.340 0.011 0.000 0.305 104 R C -0.734 175.442 176.300 -0.206 0.000 1.053 104 R CA -0.203 55.874 56.100 -0.037 0.000 0.957 104 R CB 0.424 30.713 30.300 -0.017 0.000 1.022 104 R HN 0.429 nan 8.270 nan 0.000 0.461 105 Y N 0.719 121.045 120.300 0.044 0.000 2.328 105 Y HA 0.232 4.788 4.550 0.010 0.000 0.337 105 Y C 0.214 176.063 175.900 -0.086 0.000 0.966 105 Y CA -0.518 57.569 58.100 -0.023 0.000 1.136 105 Y CB 2.156 40.621 38.460 0.008 0.000 1.170 105 Y HN 0.450 nan 8.280 nan 0.000 0.470 106 T N 5.291 119.846 114.554 0.001 0.000 2.758 106 T HA 0.427 4.784 4.350 0.011 0.000 0.285 106 T C -0.445 174.219 174.700 -0.059 0.000 0.981 106 T CA -0.513 61.563 62.100 -0.039 0.000 0.965 106 T CB 0.489 69.326 68.868 -0.053 0.000 0.927 106 T HN 0.186 nan 8.240 nan 0.000 0.448 107 I N 3.594 124.119 120.570 -0.075 0.000 2.291 107 I HA 0.498 4.675 4.170 0.011 0.000 0.290 107 I C 0.550 176.630 176.117 -0.062 0.000 1.050 107 I CA -1.436 59.816 61.300 -0.080 0.000 1.245 107 I CB -0.063 37.892 38.000 -0.075 0.000 1.405 107 I HN 0.687 nan 8.210 nan 0.000 0.478 108 A N 5.484 128.279 122.820 -0.043 0.000 2.312 108 A HA 0.932 5.259 4.320 0.011 0.000 0.326 108 A C -0.225 177.360 177.584 0.002 0.000 1.172 108 A CA -0.493 51.525 52.037 -0.032 0.000 0.821 108 A CB 1.111 20.096 19.000 -0.026 0.000 1.166 108 A HN 0.758 nan 8.150 nan 0.000 0.493 109 A N 1.409 124.229 122.820 -0.000 0.000 2.355 109 A HA 0.664 4.990 4.320 0.011 0.000 0.317 109 A C -1.192 176.420 177.584 0.047 0.000 1.094 109 A CA -0.430 51.634 52.037 0.045 0.000 0.764 109 A CB 1.056 20.060 19.000 0.006 0.000 1.230 109 A HN 1.425 nan 8.150 nan 0.000 0.448 110 L N 3.516 124.802 121.223 0.106 0.000 2.294 110 L HA 0.637 4.983 4.340 0.011 0.000 0.283 110 L C -1.158 175.831 176.870 0.198 0.000 1.015 110 L CA -0.143 54.766 54.840 0.115 0.000 0.831 110 L CB 0.674 42.790 42.059 0.096 0.000 1.217 110 L HN 0.621 nan 8.230 nan 0.000 0.420 111 L N 3.839 125.199 121.223 0.229 0.000 2.334 111 L HA 0.738 5.085 4.340 0.011 0.000 0.275 111 L C 0.079 177.288 176.870 0.566 0.000 1.036 111 L CA -0.406 54.676 54.840 0.403 0.000 0.807 111 L CB 1.736 44.039 42.059 0.406 0.000 1.231 111 L HN 0.572 nan 8.230 nan 0.000 0.438 112 S N 0.936 116.922 115.700 0.477 0.000 2.564 112 S HA 0.401 4.877 4.470 0.011 0.000 0.274 112 S C -2.106 172.431 174.600 -0.106 0.000 1.124 112 S CA -0.878 57.439 58.200 0.194 0.000 0.869 112 S CB 2.371 65.641 63.200 0.117 0.000 1.105 112 S HN 0.347 nan 8.310 nan 0.000 0.472 113 P HA -0.112 nan 4.420 nan 0.000 0.217 113 P C 0.214 177.376 177.300 -0.230 0.000 1.148 113 P CA 1.575 64.244 63.100 -0.719 0.000 0.834 113 P CB 0.075 31.428 31.700 -0.577 0.000 0.783 114 H N -2.911 116.131 119.070 -0.047 0.000 2.767 114 H HA 0.488 5.050 4.556 0.010 0.000 0.260 114 H C -0.298 175.136 175.328 0.176 0.000 1.172 114 H CA -0.067 55.969 56.048 -0.020 0.000 1.048 114 H CB 0.628 30.273 29.762 -0.195 0.000 1.697 114 H HN -0.095 nan 8.280 nan 0.000 0.606 115 S N 0.190 116.133 115.700 0.406 0.000 2.543 115 S HA 0.471 4.947 4.470 0.011 0.000 0.274 115 S C -2.119 172.674 174.600 0.322 0.000 1.149 115 S CA -0.747 57.651 58.200 0.330 0.000 0.866 115 S CB 0.766 64.058 63.200 0.154 0.000 1.111 115 S HN 0.320 nan 8.310 nan 0.000 0.457 116 Y N 0.245 120.575 120.300 0.050 0.000 2.609 116 Y HA 0.840 5.397 4.550 0.011 0.000 0.336 116 Y C -0.858 175.053 175.900 0.018 0.000 1.129 116 Y CA -0.759 57.358 58.100 0.028 0.000 1.040 116 Y CB 1.100 39.542 38.460 -0.030 0.000 1.310 116 Y HN 0.602 nan 8.280 nan 0.000 0.460 117 S N 1.135 116.886 115.700 0.085 0.000 2.548 117 S HA 0.757 5.234 4.470 0.011 0.000 0.286 117 S C -1.526 173.147 174.600 0.122 0.000 1.098 117 S CA -0.192 58.002 58.200 -0.012 0.000 0.930 117 S CB 1.891 65.091 63.200 0.001 0.000 1.070 117 S HN 1.107 nan 8.310 nan 0.000 0.480 118 T N 1.977 116.576 114.554 0.074 0.000 2.991 118 T HA 0.583 4.939 4.350 0.011 0.000 0.303 118 T C -1.086 173.638 174.700 0.040 0.000 1.015 118 T CA -0.306 61.855 62.100 0.102 0.000 1.007 118 T CB 1.479 70.456 68.868 0.181 0.000 1.034 118 T HN 0.692 nan 8.240 nan 0.000 0.446 119 T N 2.841 117.406 114.554 0.017 0.000 2.887 119 T HA 0.752 5.108 4.350 0.011 0.000 0.288 119 T C -0.588 174.093 174.700 -0.031 0.000 1.021 119 T CA -0.488 61.609 62.100 -0.005 0.000 1.000 119 T CB 1.055 69.919 68.868 -0.007 0.000 1.034 119 T HN 0.845 nan 8.240 nan 0.000 0.467 120 A N 4.287 127.082 122.820 -0.042 0.000 2.341 120 A HA 0.625 4.951 4.320 0.011 0.000 0.326 120 A C -0.262 177.288 177.584 -0.057 0.000 1.402 120 A CA -0.514 51.478 52.037 -0.073 0.000 0.957 120 A CB 0.146 19.088 19.000 -0.096 0.000 1.151 120 A HN 0.725 nan 8.150 nan 0.000 0.533 121 V N 4.139 124.016 119.914 -0.062 0.000 2.385 121 V HA 0.271 4.397 4.120 0.011 0.000 0.269 121 V C -0.094 175.932 176.094 -0.113 0.000 1.043 121 V CA -0.157 62.102 62.300 -0.068 0.000 0.906 121 V CB 1.121 32.911 31.823 -0.054 0.000 0.995 121 V HN 0.572 nan 8.190 nan 0.000 0.467 122 V N 4.977 124.806 119.914 -0.142 0.000 2.417 122 V HA 0.688 4.815 4.120 0.011 0.000 0.291 122 V C 0.239 176.218 176.094 -0.192 0.000 1.024 122 V CA -0.373 61.771 62.300 -0.260 0.000 0.861 122 V CB 1.870 33.524 31.823 -0.281 0.000 0.985 122 V HN 0.979 nan 8.190 nan 0.000 0.436 123 T N 0.952 115.383 114.554 -0.205 0.000 2.906 123 T HA 0.536 4.893 4.350 0.011 0.000 0.295 123 T C -0.602 174.031 174.700 -0.111 0.000 1.075 123 T CA -0.881 61.145 62.100 -0.123 0.000 1.005 123 T CB 2.138 70.956 68.868 -0.083 0.000 1.136 123 T HN 0.406 nan 8.240 nan 0.000 0.498 124 N N 1.675 120.335 118.700 -0.067 0.000 2.492 124 N HA 0.538 5.285 4.740 0.011 0.000 0.289 124 N C -2.082 173.412 175.510 -0.026 0.000 1.133 124 N CA -1.084 51.941 53.050 -0.042 0.000 0.961 124 N CB 0.957 39.426 38.487 -0.029 0.000 1.186 124 N HN 0.564 nan 8.380 nan 0.000 0.493 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 125 P CB 0.000 31.704 31.700 0.006 0.000 0.726