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 3ims_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTNP 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.324 177.300 0.040 0.000 1.155 11 P CA 0.000 63.165 63.100 0.109 0.000 0.800 11 P CB 0.000 31.852 31.700 0.253 0.000 0.726 12 L N 1.331 122.478 121.223 -0.126 0.000 2.611 12 L HA 0.634 4.976 4.340 0.004 0.000 0.263 12 L C -1.391 175.404 176.870 -0.125 0.000 0.969 12 L CA -0.293 54.431 54.840 -0.193 0.000 0.894 12 L CB 1.536 43.238 42.059 -0.595 0.000 1.229 12 L HN -0.040 nan 8.230 nan 0.000 0.416 13 M N 4.119 123.672 119.600 -0.079 0.000 2.591 13 M HA 0.781 5.264 4.480 0.004 0.000 0.306 13 M C -1.141 175.068 176.300 -0.152 0.000 1.190 13 M CA -0.876 54.333 55.300 -0.152 0.000 0.889 13 M CB 2.599 35.113 32.600 -0.143 0.000 1.728 13 M HN 0.211 nan 8.290 nan 0.000 0.458 14 V N 1.324 121.111 119.914 -0.211 0.000 2.735 14 V HA 0.611 4.733 4.120 0.004 0.000 0.310 14 V C -0.886 175.098 176.094 -0.183 0.000 1.061 14 V CA -0.819 61.385 62.300 -0.159 0.000 0.913 14 V CB 2.179 33.921 31.823 -0.135 0.000 1.005 14 V HN 0.764 nan 8.190 nan 0.000 0.428 15 K N 2.786 123.106 120.400 -0.133 0.000 2.471 15 K HA 0.813 5.135 4.320 0.004 0.000 0.252 15 K C -1.916 174.621 176.600 -0.106 0.000 0.938 15 K CA -0.453 55.763 56.287 -0.118 0.000 0.796 15 K CB 2.188 34.637 32.500 -0.085 0.000 1.161 15 K HN 0.497 nan 8.250 nan 0.000 0.425 16 V N 5.456 125.295 119.914 -0.125 0.000 2.588 16 V HA 0.501 4.623 4.120 0.004 0.000 0.304 16 V C -0.598 175.409 176.094 -0.145 0.000 1.042 16 V CA -0.893 61.316 62.300 -0.152 0.000 0.877 16 V CB 1.516 33.201 31.823 -0.230 0.000 0.996 16 V HN 0.695 nan 8.190 nan 0.000 0.425 17 L N 2.925 124.083 121.223 -0.109 0.000 2.333 17 L HA 0.678 5.020 4.340 0.004 0.000 0.269 17 L C -0.782 176.056 176.870 -0.054 0.000 1.010 17 L CA -0.590 54.210 54.840 -0.066 0.000 0.818 17 L CB 2.276 44.326 42.059 -0.015 0.000 1.306 17 L HN 0.577 nan 8.230 nan 0.000 0.430 18 D N 0.910 121.310 120.400 -0.001 0.000 2.381 18 D HA 0.365 5.007 4.640 0.004 0.000 0.235 18 D C 0.298 176.695 176.300 0.161 0.000 1.068 18 D CA -0.357 53.699 54.000 0.093 0.000 0.832 18 D CB 2.286 43.151 40.800 0.109 0.000 1.101 18 D HN 0.609 nan 8.370 nan 0.000 0.515 19 A N 3.298 126.253 122.820 0.224 0.000 2.206 19 A HA 0.048 4.370 4.320 0.004 0.000 0.211 19 A C 1.797 179.496 177.584 0.190 0.000 1.158 19 A CA 0.444 52.590 52.037 0.183 0.000 0.761 19 A CB 0.184 19.290 19.000 0.176 0.000 0.801 19 A HN 0.475 nan 8.150 nan 0.000 0.473 20 V N -0.658 119.420 119.914 0.272 0.000 2.426 20 V HA -0.049 4.073 4.120 0.004 0.000 0.242 20 V C 2.341 178.540 176.094 0.175 0.000 1.036 20 V CA 1.617 64.055 62.300 0.229 0.000 1.044 20 V CB -0.492 31.520 31.823 0.315 0.000 0.688 20 V HN 0.497 nan 8.190 nan 0.000 0.462 21 R N -0.074 120.538 120.500 0.187 0.000 2.290 21 R HA 0.273 4.615 4.340 0.004 0.000 0.197 21 R C 1.281 177.638 176.300 0.095 0.000 0.913 21 R CA 0.620 56.797 56.100 0.128 0.000 1.040 21 R CB 0.386 30.762 30.300 0.126 0.000 0.992 21 R HN 0.552 nan 8.270 nan 0.000 0.500 22 G N 1.910 110.768 108.800 0.097 0.000 2.324 22 G HA2 -0.274 3.688 3.960 0.004 0.000 0.292 22 G HA3 -0.274 3.688 3.960 0.004 0.000 0.292 22 G C -0.224 174.709 174.900 0.054 0.000 1.079 22 G CA 0.519 45.660 45.100 0.068 0.000 1.026 22 G HN 0.429 nan 8.290 nan 0.000 0.506 23 S N -1.561 114.173 115.700 0.055 0.000 2.625 23 S HA 0.887 5.359 4.470 0.004 0.000 0.271 23 S C -3.060 171.553 174.600 0.021 0.000 1.161 23 S CA -1.341 56.883 58.200 0.040 0.000 0.820 23 S CB 2.848 66.078 63.200 0.050 0.000 1.137 23 S HN 0.157 nan 8.310 nan 0.000 0.470 24 P HA 0.323 nan 4.420 nan 0.000 0.268 24 P C -0.906 176.374 177.300 -0.033 0.000 1.208 24 P CA -0.083 63.004 63.100 -0.022 0.000 0.777 24 P CB 0.132 31.822 31.700 -0.018 0.000 0.875 25 A N 3.768 126.514 122.820 -0.124 0.000 2.366 25 A HA 0.437 4.759 4.320 0.004 0.000 0.322 25 A C 0.145 177.632 177.584 -0.162 0.000 1.397 25 A CA -0.559 51.322 52.037 -0.259 0.000 0.984 25 A CB -0.837 17.756 19.000 -0.677 0.000 1.149 25 A HN 0.437 nan 8.150 nan 0.000 0.540 26 I N 1.810 122.395 120.570 0.024 0.000 2.440 26 I HA 0.209 4.382 4.170 0.004 0.000 0.294 26 I C 0.851 177.005 176.117 0.063 0.000 0.995 26 I CA -0.405 60.910 61.300 0.025 0.000 1.306 26 I CB 0.901 38.923 38.000 0.037 0.000 1.407 26 I HN 0.763 nan 8.210 nan 0.000 0.501 27 N N 3.116 121.823 118.700 0.011 0.000 2.740 27 N HA -0.152 4.590 4.740 0.004 0.000 0.248 27 N C -1.043 174.486 175.510 0.032 0.000 1.062 27 N CA 0.314 53.374 53.050 0.016 0.000 0.704 27 N CB -0.785 37.717 38.487 0.025 0.000 0.968 27 N HN 0.329 nan 8.380 nan 0.000 0.547 28 V N 0.590 120.485 119.914 -0.032 0.000 2.432 28 V HA 0.640 4.762 4.120 0.004 0.000 0.271 28 V C 1.114 177.170 176.094 -0.063 0.000 1.046 28 V CA -0.386 61.872 62.300 -0.070 0.000 0.945 28 V CB 1.044 32.725 31.823 -0.237 0.000 0.992 28 V HN 0.455 nan 8.190 nan 0.000 0.471 29 A N 5.522 128.330 122.820 -0.021 0.000 2.440 29 A HA 0.635 4.958 4.320 0.004 0.000 0.251 29 A C -0.350 177.217 177.584 -0.029 0.000 1.089 29 A CA -0.181 51.839 52.037 -0.028 0.000 0.779 29 A CB 0.482 19.514 19.000 0.054 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 4.325 124.170 119.914 -0.115 0.000 2.577 30 V HA 0.377 4.499 4.120 0.004 0.000 0.303 30 V C -0.606 175.352 176.094 -0.227 0.000 1.042 30 V CA -0.580 61.663 62.300 -0.094 0.000 0.872 30 V CB 1.677 33.432 31.823 -0.113 0.000 0.998 30 V HN 0.969 nan 8.190 nan 0.000 0.423 31 H N 2.826 121.822 119.070 -0.123 0.000 2.489 31 H HA 0.635 5.194 4.556 0.004 0.000 0.343 31 H C -1.134 174.010 175.328 -0.307 0.000 1.086 31 H CA -0.544 55.355 56.048 -0.250 0.000 1.198 31 H CB 2.591 32.205 29.762 -0.247 0.000 1.490 31 H HN 0.413 nan 8.280 nan 0.000 0.504 32 V N 4.721 124.465 119.914 -0.283 0.000 2.459 32 V HA 0.328 4.451 4.120 0.004 0.000 0.295 32 V C -0.468 175.437 176.094 -0.315 0.000 1.029 32 V CA -0.587 61.644 62.300 -0.115 0.000 0.874 32 V CB 0.940 32.839 31.823 0.127 0.000 0.985 32 V HN 0.482 nan 8.190 nan 0.000 0.438 33 F N 2.713 122.751 119.950 0.146 0.000 2.579 33 F HA 0.750 5.280 4.527 0.004 0.000 0.324 33 F C 0.206 176.117 175.800 0.185 0.000 1.058 33 F CA -0.849 57.271 58.000 0.199 0.000 0.944 33 F CB 1.876 40.934 39.000 0.098 0.000 1.245 33 F HN 0.316 nan 8.300 nan 0.000 0.477 34 R N 1.681 122.382 120.500 0.335 0.000 2.621 34 R HA 0.350 4.693 4.340 0.004 0.000 0.292 34 R C -1.052 175.246 176.300 -0.004 0.000 0.969 34 R CA -0.890 55.140 56.100 -0.117 0.000 0.887 34 R CB 1.722 31.739 30.300 -0.471 0.000 1.180 34 R HN 0.724 nan 8.270 nan 0.000 0.450 35 K N 2.730 122.969 120.400 -0.267 0.000 2.379 35 K HA 0.250 4.572 4.320 0.004 0.000 0.284 35 K C -0.594 175.813 176.600 -0.322 0.000 1.044 35 K CA -0.019 55.941 56.287 -0.544 0.000 0.974 35 K CB 1.012 33.039 32.500 -0.788 0.000 0.962 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 3.220 125.887 122.820 -0.254 0.000 2.246 36 A HA 0.480 4.802 4.320 0.004 0.000 0.291 36 A C 1.032 178.516 177.584 -0.166 0.000 1.103 36 A CA 0.254 52.198 52.037 -0.155 0.000 0.844 36 A CB 0.654 19.599 19.000 -0.092 0.000 1.136 36 A HN 0.908 nan 8.150 nan 0.000 0.500 37 A N -0.103 122.649 122.820 -0.112 0.000 2.019 37 A HA -0.119 4.203 4.320 0.004 0.000 0.219 37 A C 1.264 178.786 177.584 -0.102 0.000 1.164 37 A CA 2.085 54.062 52.037 -0.100 0.000 0.644 37 A CB -0.685 18.275 19.000 -0.067 0.000 0.805 37 A HN 0.862 nan 8.150 nan 0.000 0.449 38 D N -2.228 118.112 120.400 -0.100 0.000 2.328 38 D HA 0.126 4.768 4.640 0.004 0.000 0.226 38 D C -0.010 176.211 176.300 -0.132 0.000 1.066 38 D CA 0.619 54.562 54.000 -0.095 0.000 0.861 38 D CB -0.340 40.419 40.800 -0.069 0.000 0.912 38 D HN 0.345 nan 8.370 nan 0.000 0.521 39 D N -1.124 119.162 120.400 -0.191 0.000 3.006 39 D HA -0.161 4.481 4.640 0.004 0.000 0.205 39 D C -0.313 175.770 176.300 -0.362 0.000 1.075 39 D CA 1.516 55.349 54.000 -0.279 0.000 1.000 39 D CB -1.493 39.178 40.800 -0.215 0.000 1.097 39 D HN 0.553 nan 8.370 nan 0.000 0.426 40 T N -3.233 111.160 114.554 -0.267 0.000 2.849 40 T HA 0.425 4.778 4.350 0.004 0.000 0.284 40 T C 0.207 174.726 174.700 -0.301 0.000 1.004 40 T CA -0.528 61.431 62.100 -0.235 0.000 1.021 40 T CB 0.778 69.597 68.868 -0.082 0.000 1.013 40 T HN 0.220 nan 8.240 nan 0.000 0.527 41 W N 1.445 122.709 121.300 -0.060 0.000 2.367 41 W HA 0.377 5.041 4.660 0.006 0.000 0.329 41 W C 0.387 176.961 176.519 0.090 0.000 1.066 41 W CA -0.736 56.585 57.345 -0.040 0.000 1.435 41 W CB 0.295 29.631 29.460 -0.207 0.000 1.296 41 W HN 0.670 nan 8.180 nan 0.000 0.401 42 E N 4.646 125.059 120.200 0.356 0.000 2.301 42 E HA 0.210 4.563 4.350 0.004 0.000 0.275 42 E C -2.089 174.781 176.600 0.450 0.000 1.030 42 E CA -2.037 54.555 56.400 0.320 0.000 0.852 42 E CB 0.677 30.485 29.700 0.179 0.000 1.060 42 E HN -0.021 nan 8.360 nan 0.000 0.401 43 P HA -0.058 nan 4.420 nan 0.000 0.268 43 P C -0.805 176.597 177.300 0.171 0.000 1.204 43 P CA 0.371 63.582 63.100 0.185 0.000 0.768 43 P CB 0.387 32.158 31.700 0.118 0.000 0.842 44 F N 2.548 122.452 119.950 -0.077 0.000 2.531 44 F HA 0.600 5.127 4.527 0.001 0.000 0.273 44 F C -0.068 175.707 175.800 -0.043 0.000 0.960 44 F CA 0.535 58.539 58.000 0.007 0.000 1.207 44 F CB 0.420 39.499 39.000 0.131 0.000 1.012 44 F HN 0.417 nan 8.300 nan 0.000 0.738 45 A N -0.172 122.573 122.820 -0.125 0.000 2.597 45 A HA 0.643 4.965 4.320 0.004 0.000 0.292 45 A C -1.160 176.300 177.584 -0.207 0.000 1.057 45 A CA 0.071 51.976 52.037 -0.219 0.000 0.674 45 A CB 0.628 19.501 19.000 -0.212 0.000 1.278 45 A HN 0.548 nan 8.150 nan 0.000 0.416 46 S N -0.478 115.079 115.700 -0.238 0.000 2.596 46 S HA 0.988 5.460 4.470 0.004 0.000 0.270 46 S C -0.170 174.272 174.600 -0.263 0.000 1.155 46 S CA -0.005 57.998 58.200 -0.329 0.000 0.827 46 S CB 1.334 64.205 63.200 -0.547 0.000 1.130 46 S HN 2.657 nan 8.310 nan 0.000 0.467 47 G N 0.229 108.864 108.800 -0.275 0.000 2.428 47 G HA2 0.654 4.616 3.960 0.004 0.000 0.304 47 G HA3 0.654 4.616 3.960 0.004 0.000 0.304 47 G C -2.194 172.605 174.900 -0.169 0.000 1.303 47 G CA -0.666 44.321 45.100 -0.187 0.000 0.825 47 G HN 1.084 nan 8.290 nan 0.000 0.484 48 K N -1.304 119.025 120.400 -0.119 0.000 2.477 48 K HA 0.742 5.064 4.320 0.004 0.000 0.255 48 K C -0.160 176.389 176.600 -0.085 0.000 0.952 48 K CA -0.628 55.601 56.287 -0.097 0.000 0.826 48 K CB 1.850 34.309 32.500 -0.068 0.000 1.331 48 K HN 0.795 nan 8.250 nan 0.000 0.437 49 T N -0.536 113.964 114.554 -0.090 0.000 2.918 49 T HA 0.163 4.515 4.350 0.004 0.000 0.302 49 T C 0.690 175.358 174.700 -0.054 0.000 1.045 49 T CA -0.348 61.699 62.100 -0.088 0.000 1.114 49 T CB 0.805 69.604 68.868 -0.115 0.000 0.965 49 T HN 0.737 nan 8.240 nan 0.000 0.540 50 S N 1.729 117.406 115.700 -0.039 0.000 2.632 50 S HA 0.215 4.687 4.470 0.004 0.000 0.267 50 S C 1.160 175.752 174.600 -0.013 0.000 1.193 50 S CA -0.779 57.412 58.200 -0.016 0.000 1.003 50 S CB 0.299 63.503 63.200 0.007 0.000 1.073 50 S HN 0.729 nan 8.310 nan 0.000 0.553 51 E N 0.792 120.990 120.200 -0.003 0.000 2.265 51 E HA -0.077 4.275 4.350 0.004 0.000 0.196 51 E C 2.019 178.619 176.600 -0.000 0.000 0.996 51 E CA 1.343 57.743 56.400 0.001 0.000 0.832 51 E CB -0.538 29.164 29.700 0.003 0.000 0.756 51 E HN 0.759 nan 8.360 nan 0.000 0.491 52 S N -1.195 114.505 115.700 0.001 0.000 2.575 52 S HA 0.239 4.711 4.470 0.004 0.000 0.215 52 S C 1.530 176.120 174.600 -0.016 0.000 0.966 52 S CA 0.524 58.726 58.200 0.002 0.000 0.911 52 S CB 0.376 63.587 63.200 0.018 0.000 0.780 52 S HN 0.254 nan 8.310 nan 0.000 0.514 53 G N 0.632 109.411 108.800 -0.035 0.000 2.159 53 G HA2 -0.231 3.732 3.960 0.004 0.000 0.256 53 G HA3 -0.231 3.732 3.960 0.004 0.000 0.256 53 G C -0.286 174.560 174.900 -0.090 0.000 0.977 53 G CA 0.230 45.288 45.100 -0.071 0.000 0.652 53 G HN 0.618 nan 8.290 nan 0.000 0.531 54 E N -0.819 119.338 120.200 -0.073 0.000 2.202 54 E HA 0.688 5.040 4.350 0.004 0.000 0.272 54 E C -0.838 175.656 176.600 -0.176 0.000 0.951 54 E CA -1.028 55.288 56.400 -0.140 0.000 0.813 54 E CB 2.206 31.871 29.700 -0.058 0.000 1.151 54 E HN 0.232 nan 8.360 nan 0.000 0.398 55 L N 3.045 124.074 121.223 -0.324 0.000 2.406 55 L HA 0.319 4.662 4.340 0.004 0.000 0.270 55 L C -1.410 175.224 176.870 -0.393 0.000 0.982 55 L CA -0.316 54.371 54.840 -0.255 0.000 0.843 55 L CB 0.824 42.771 42.059 -0.186 0.000 1.225 55 L HN 0.555 nan 8.230 nan 0.000 0.412 56 H N 3.072 122.105 119.070 -0.062 0.000 2.676 56 H HA 0.616 5.162 4.556 -0.015 0.000 0.352 56 H C 0.721 176.008 175.328 -0.067 0.000 1.193 56 H CA -0.061 55.952 56.048 -0.059 0.000 1.243 56 H CB 2.049 31.783 29.762 -0.047 0.000 1.751 56 H HN 0.774 nan 8.280 nan 0.000 0.567 57 G N 0.716 109.558 108.800 0.071 0.000 2.143 57 G HA2 -0.269 3.693 3.960 0.004 0.000 0.248 57 G HA3 -0.269 3.693 3.960 0.004 0.000 0.248 57 G C 1.117 175.986 174.900 -0.051 0.000 0.991 57 G CA 0.613 45.714 45.100 0.002 0.000 0.689 57 G HN 0.524 nan 8.290 nan 0.000 0.522 58 L N -0.998 120.179 121.223 -0.077 0.000 2.046 58 L HA 0.147 4.490 4.340 0.004 0.000 0.208 58 L C 1.841 178.628 176.870 -0.138 0.000 1.077 58 L CA 2.148 56.920 54.840 -0.113 0.000 0.747 58 L CB -0.191 41.800 42.059 -0.112 0.000 0.896 58 L HN 0.484 nan 8.230 nan 0.000 0.432 59 T N -2.532 111.953 114.554 -0.114 0.000 2.647 59 T HA 0.456 4.808 4.350 0.004 0.000 0.295 59 T C -0.932 173.748 174.700 -0.033 0.000 1.126 59 T CA -0.114 61.926 62.100 -0.100 0.000 1.040 59 T CB 1.673 70.523 68.868 -0.030 0.000 1.472 59 T HN 0.198 nan 8.240 nan 0.000 0.500 60 T N -1.057 113.520 114.554 0.037 0.000 2.916 60 T HA 0.543 4.895 4.350 0.004 0.000 0.292 60 T C 0.801 175.598 174.700 0.162 0.000 1.055 60 T CA -0.641 61.500 62.100 0.069 0.000 1.009 60 T CB 1.697 70.593 68.868 0.047 0.000 1.118 60 T HN 0.624 nan 8.240 nan 0.000 0.497 61 E N 0.414 120.703 120.200 0.147 0.000 2.130 61 E HA -0.197 4.156 4.350 0.004 0.000 0.196 61 E C 1.844 178.553 176.600 0.180 0.000 0.998 61 E CA 1.656 58.166 56.400 0.184 0.000 0.806 61 E CB 0.020 29.793 29.700 0.122 0.000 0.738 61 E HN 0.745 nan 8.360 nan 0.000 0.459 62 E N 0.517 120.798 120.200 0.136 0.000 2.051 62 E HA -0.190 4.162 4.350 0.004 0.000 0.192 62 E C 1.984 178.683 176.600 0.164 0.000 0.991 62 E CA 0.972 57.444 56.400 0.120 0.000 0.799 62 E CB -0.000 29.749 29.700 0.082 0.000 0.748 62 E HN 0.305 nan 8.360 nan 0.000 0.449 63 E N -0.131 120.186 120.200 0.195 0.000 2.216 63 E HA -0.094 4.258 4.350 0.004 0.000 0.192 63 E C 0.342 177.242 176.600 0.499 0.000 0.988 63 E CA 0.016 56.572 56.400 0.259 0.000 0.834 63 E CB 0.066 29.848 29.700 0.137 0.000 0.772 63 E HN 0.052 nan 8.360 nan 0.000 0.479 64 F N 2.845 122.971 119.950 0.293 0.000 2.605 64 F HA 0.100 4.630 4.527 0.006 0.000 0.352 64 F C 0.211 176.114 175.800 0.171 0.000 1.236 64 F CA -1.261 56.905 58.000 0.278 0.000 1.267 64 F CB -0.464 38.634 39.000 0.163 0.000 1.632 64 F HN -0.323 nan 8.300 nan 0.000 0.639 65 V N 0.856 120.868 119.914 0.164 0.000 3.441 65 V HA 0.346 4.469 4.120 0.004 0.000 0.300 65 V C 0.757 176.805 176.094 -0.076 0.000 1.062 65 V CA -1.068 61.248 62.300 0.028 0.000 1.064 65 V CB 0.619 32.495 31.823 0.088 0.000 1.197 65 V HN 0.447 nan 8.190 nan 0.000 0.451 66 E N 0.605 120.766 120.200 -0.064 0.000 2.467 66 E HA 0.422 4.774 4.350 0.004 0.000 0.264 66 E C 0.088 176.658 176.600 -0.051 0.000 1.020 66 E CA 1.336 57.700 56.400 -0.060 0.000 0.945 66 E CB 0.564 30.239 29.700 -0.041 0.000 0.942 66 E HN 1.317 nan 8.360 nan 0.000 0.449 67 G N 2.540 111.303 108.800 -0.062 0.000 2.324 67 G HA2 0.200 4.163 3.960 0.004 0.000 0.293 67 G HA3 0.200 4.163 3.960 0.004 0.000 0.293 67 G C -1.214 173.534 174.900 -0.252 0.000 1.297 67 G CA -0.757 44.199 45.100 -0.240 0.000 0.853 67 G HN 0.464 nan 8.290 nan 0.000 0.535 68 I N 1.035 121.390 120.570 -0.358 0.000 2.312 68 I HA 0.417 4.589 4.170 0.004 0.000 0.290 68 I C -0.838 175.083 176.117 -0.328 0.000 1.008 68 I CA -0.559 60.602 61.300 -0.231 0.000 1.226 68 I CB 0.973 38.898 38.000 -0.126 0.000 1.371 68 I HN 0.356 nan 8.210 nan 0.000 0.468 69 Y N 5.106 125.210 120.300 -0.328 0.000 2.446 69 Y HA 0.470 5.025 4.550 0.008 0.000 0.338 69 Y C 0.092 175.839 175.900 -0.255 0.000 1.055 69 Y CA -0.846 57.054 58.100 -0.334 0.000 1.101 69 Y CB 1.714 39.759 38.460 -0.691 0.000 1.221 69 Y HN 0.390 nan 8.280 nan 0.000 0.460 70 K N 2.093 122.492 120.400 -0.002 0.000 2.450 70 K HA 0.637 4.960 4.320 0.004 0.000 0.257 70 K C -2.009 174.620 176.600 0.049 0.000 0.953 70 K CA -0.529 55.672 56.287 -0.144 0.000 0.844 70 K CB 1.056 33.109 32.500 -0.745 0.000 1.103 70 K HN 0.533 nan 8.250 nan 0.000 0.429 71 V N 4.659 124.635 119.914 0.102 0.000 2.333 71 V HA 0.193 4.315 4.120 0.004 0.000 0.274 71 V C -0.231 175.884 176.094 0.034 0.000 1.028 71 V CA -0.564 61.796 62.300 0.099 0.000 0.851 71 V CB 1.015 32.928 31.823 0.150 0.000 1.000 71 V HN 0.799 nan 8.190 nan 0.000 0.456 72 E N 6.200 126.416 120.200 0.026 0.000 2.109 72 E HA 0.462 4.814 4.350 0.004 0.000 0.278 72 E C -1.072 175.509 176.600 -0.031 0.000 0.954 72 E CA -0.607 55.756 56.400 -0.061 0.000 0.779 72 E CB 1.087 30.712 29.700 -0.124 0.000 1.093 72 E HN 0.667 nan 8.360 nan 0.000 0.401 73 I N 4.175 124.709 120.570 -0.060 0.000 2.312 73 I HA 0.135 4.308 4.170 0.004 0.000 0.290 73 I C -0.373 175.734 176.117 -0.017 0.000 1.008 73 I CA -0.777 60.486 61.300 -0.060 0.000 1.226 73 I CB 1.244 39.169 38.000 -0.124 0.000 1.371 73 I HN 0.423 nan 8.210 nan 0.000 0.468 74 D N 5.314 125.727 120.400 0.023 0.000 2.608 74 D HA 0.021 4.664 4.640 0.004 0.000 0.224 74 D C 1.643 177.988 176.300 0.075 0.000 1.123 74 D CA 0.098 54.146 54.000 0.080 0.000 1.030 74 D CB 0.606 41.468 40.800 0.103 0.000 1.093 74 D HN 0.629 nan 8.370 nan 0.000 0.497 75 T N -1.668 112.934 114.554 0.081 0.000 2.857 75 T HA -0.172 4.180 4.350 0.004 0.000 0.266 75 T C 1.752 176.616 174.700 0.274 0.000 1.048 75 T CA 0.648 62.817 62.100 0.114 0.000 1.139 75 T CB 0.217 69.177 68.868 0.152 0.000 0.874 75 T HN 0.201 nan 8.240 nan 0.000 0.455 76 K N 1.042 121.591 120.400 0.248 0.000 2.057 76 K HA -0.055 4.267 4.320 0.004 0.000 0.207 76 K C 2.547 179.266 176.600 0.199 0.000 1.049 76 K CA 1.419 57.854 56.287 0.248 0.000 0.931 76 K CB -0.342 32.238 32.500 0.133 0.000 0.714 76 K HN 0.318 nan 8.250 nan 0.000 0.440 77 S N 0.064 115.850 115.700 0.143 0.000 2.382 77 S HA -0.175 4.298 4.470 0.004 0.000 0.228 77 S C 1.550 176.205 174.600 0.091 0.000 1.027 77 S CA 1.271 59.532 58.200 0.103 0.000 0.991 77 S CB -0.462 62.791 63.200 0.089 0.000 0.823 77 S HN 0.444 nan 8.310 nan 0.000 0.469 78 Y N 0.803 121.069 120.300 -0.057 0.000 2.114 78 Y HA -0.188 4.369 4.550 0.012 0.000 0.284 78 Y C 1.859 177.665 175.900 -0.157 0.000 1.143 78 Y CA 1.361 59.349 58.100 -0.185 0.000 1.135 78 Y CB -0.646 37.586 38.460 -0.379 0.000 0.980 78 Y HN 0.281 nan 8.280 nan 0.000 0.499 79 W N 0.820 122.125 121.300 0.009 0.000 2.388 79 W HA -0.138 4.525 4.660 0.006 0.000 0.294 79 W C 2.289 178.754 176.519 -0.091 0.000 1.212 79 W CA 0.845 58.142 57.345 -0.079 0.000 1.271 79 W CB -0.125 29.374 29.460 0.066 0.000 1.126 79 W HN -0.154 nan 8.180 nan 0.000 0.535 80 K N 0.318 120.821 120.400 0.171 0.000 2.097 80 K HA -0.081 4.241 4.320 0.004 0.000 0.206 80 K C 2.069 178.681 176.600 0.020 0.000 1.049 80 K CA 1.456 57.796 56.287 0.088 0.000 0.933 80 K CB -1.192 31.353 32.500 0.075 0.000 0.717 80 K HN 0.167 nan 8.250 nan 0.000 0.442 81 A N 0.938 123.737 122.820 -0.034 0.000 2.070 81 A HA -0.067 4.255 4.320 0.004 0.000 0.220 81 A C 1.992 179.519 177.584 -0.095 0.000 1.159 81 A CA 0.998 52.995 52.037 -0.068 0.000 0.656 81 A CB -0.443 18.507 19.000 -0.084 0.000 0.800 81 A HN 0.212 nan 8.150 nan 0.000 0.453 82 L N -1.426 119.719 121.223 -0.130 0.000 2.592 82 L HA 0.238 4.580 4.340 0.004 0.000 0.227 82 L C 1.496 178.372 176.870 0.010 0.000 1.127 82 L CA 0.459 55.245 54.840 -0.089 0.000 0.884 82 L CB -0.140 41.829 42.059 -0.150 0.000 1.065 82 L HN 0.535 nan 8.230 nan 0.000 0.457 83 G N 1.106 109.921 108.800 0.026 0.000 2.137 83 G HA2 -0.250 3.713 3.960 0.004 0.000 0.237 83 G HA3 -0.250 3.713 3.960 0.004 0.000 0.237 83 G C 0.015 174.954 174.900 0.065 0.000 1.002 83 G CA -0.173 44.951 45.100 0.040 0.000 0.702 83 G HN 0.285 nan 8.290 nan 0.000 0.515 84 I N 0.428 121.063 120.570 0.108 0.000 2.530 84 I HA 0.484 4.657 4.170 0.004 0.000 0.297 84 I C 0.260 176.434 176.117 0.094 0.000 1.011 84 I CA -0.824 60.541 61.300 0.107 0.000 1.107 84 I CB 2.152 40.259 38.000 0.179 0.000 1.285 84 I HN 0.095 nan 8.210 nan 0.000 0.436 85 S N 7.354 123.077 115.700 0.039 0.000 2.415 85 S HA 0.444 4.916 4.470 0.004 0.000 0.313 85 S C -2.063 172.499 174.600 -0.063 0.000 1.067 85 S CA -1.186 57.023 58.200 0.014 0.000 1.099 85 S CB 0.122 63.333 63.200 0.017 0.000 0.991 85 S HN 0.399 nan 8.310 nan 0.000 0.491 86 P HA 0.335 nan 4.420 nan 0.000 0.287 86 P C 0.438 177.532 177.300 -0.342 0.000 1.296 86 P CA -0.736 62.200 63.100 -0.273 0.000 0.811 86 P CB 0.714 32.333 31.700 -0.135 0.000 1.211 87 F N 0.127 119.642 119.950 -0.724 0.000 2.147 87 F HA 0.047 4.576 4.527 0.002 0.000 0.291 87 F C 1.065 176.593 175.800 -0.452 0.000 1.093 87 F CA 1.046 58.594 58.000 -0.753 0.000 1.263 87 F CB -0.675 37.688 39.000 -1.063 0.000 1.036 87 F HN 0.280 nan 8.300 nan 0.000 0.481 88 H N 0.320 119.352 119.070 -0.063 0.000 2.505 88 H HA 0.158 4.718 4.556 0.007 0.000 0.351 88 H C 1.228 176.489 175.328 -0.112 0.000 1.151 88 H CA -0.130 55.879 56.048 -0.066 0.000 1.339 88 H CB 0.733 30.608 29.762 0.189 0.000 1.483 88 H HN 0.055 nan 8.280 nan 0.000 0.558 89 E N 1.292 121.430 120.200 -0.103 0.000 2.072 89 E HA -0.057 4.295 4.350 0.004 0.000 0.190 89 E C 0.344 176.925 176.600 -0.031 0.000 0.982 89 E CA 1.140 57.449 56.400 -0.153 0.000 0.803 89 E CB 0.175 29.664 29.700 -0.352 0.000 0.755 89 E HN 0.766 nan 8.360 nan 0.000 0.453 90 H N -3.073 116.029 119.070 0.052 0.000 2.932 90 H HA 0.685 5.243 4.556 0.003 0.000 0.307 90 H C -1.323 173.902 175.328 -0.170 0.000 1.391 90 H CA -0.968 55.060 56.048 -0.032 0.000 1.130 90 H CB 1.119 30.860 29.762 -0.036 0.000 1.836 90 H HN -0.038 nan 8.280 nan 0.000 0.522 91 A N 1.114 123.833 122.820 -0.168 0.000 2.318 91 A HA 0.453 4.775 4.320 0.004 0.000 0.324 91 A C -0.506 176.981 177.584 -0.162 0.000 1.170 91 A CA -0.705 50.967 52.037 -0.608 0.000 0.810 91 A CB 1.029 19.367 19.000 -1.103 0.000 1.198 91 A HN 0.631 nan 8.150 nan 0.000 0.484 92 E N 1.062 121.259 120.200 -0.005 0.000 2.199 92 E HA 0.556 4.909 4.350 0.004 0.000 0.269 92 E C -1.404 175.250 176.600 0.090 0.000 0.899 92 E CA -0.810 55.620 56.400 0.050 0.000 0.772 92 E CB 2.434 32.187 29.700 0.089 0.000 1.155 92 E HN 0.338 nan 8.360 nan 0.000 0.408 93 V N 2.921 122.890 119.914 0.092 0.000 2.447 93 V HA 0.272 4.394 4.120 0.004 0.000 0.292 93 V C -0.596 175.653 176.094 0.259 0.000 1.021 93 V CA -0.798 61.605 62.300 0.171 0.000 0.850 93 V CB 1.640 33.552 31.823 0.149 0.000 1.005 93 V HN 0.404 nan 8.190 nan 0.000 0.426 94 V N 6.595 126.665 119.914 0.260 0.000 2.448 94 V HA 0.751 4.874 4.120 0.004 0.000 0.295 94 V C -0.603 175.701 176.094 0.351 0.000 1.025 94 V CA -0.532 61.906 62.300 0.231 0.000 0.859 94 V CB 1.319 33.233 31.823 0.151 0.000 0.988 94 V HN 0.825 nan 8.190 nan 0.000 0.431 95 F N 1.019 121.042 119.950 0.122 0.000 2.678 95 F HA 0.702 5.236 4.527 0.013 0.000 0.308 95 F C -0.388 175.475 175.800 0.105 0.000 1.118 95 F CA -0.915 57.141 58.000 0.094 0.000 0.959 95 F CB 1.147 40.180 39.000 0.054 0.000 1.305 95 F HN 0.233 nan 8.300 nan 0.000 0.443 96 T N 2.452 117.100 114.554 0.156 0.000 2.832 96 T HA 0.663 5.016 4.350 0.004 0.000 0.296 96 T C -0.055 174.733 174.700 0.148 0.000 0.968 96 T CA 0.139 62.280 62.100 0.069 0.000 1.107 96 T CB 0.813 69.727 68.868 0.077 0.000 0.916 96 T HN 0.918 nan 8.240 nan 0.000 0.517 97 A N 3.682 126.513 122.820 0.019 0.000 2.350 97 A HA 0.673 4.995 4.320 0.004 0.000 0.324 97 A C 0.621 178.179 177.584 -0.043 0.000 1.118 97 A CA -0.853 51.147 52.037 -0.062 0.000 0.783 97 A CB 0.430 19.122 19.000 -0.514 0.000 1.236 97 A HN 0.836 nan 8.150 nan 0.000 0.457 98 N N 0.714 119.471 118.700 0.094 0.000 2.782 98 N HA -0.173 4.569 4.740 0.004 0.000 0.251 98 N C 0.104 175.629 175.510 0.025 0.000 1.101 98 N CA 1.328 54.395 53.050 0.029 0.000 0.764 98 N CB -0.732 37.669 38.487 -0.144 0.000 1.122 98 N HN 0.837 nan 8.380 nan 0.000 0.561 99 D N 0.349 120.782 120.400 0.055 0.000 2.347 99 D HA 0.064 4.706 4.640 0.004 0.000 0.215 99 D C 0.175 176.494 176.300 0.032 0.000 0.976 99 D CA 0.907 54.928 54.000 0.034 0.000 0.884 99 D CB 0.122 40.945 40.800 0.038 0.000 0.915 99 D HN 0.418 nan 8.370 nan 0.000 0.526 100 S N -0.509 115.216 115.700 0.042 0.000 2.384 100 S HA 0.623 5.095 4.470 0.004 0.000 0.227 100 S C 0.492 175.107 174.600 0.025 0.000 1.257 100 S CA -0.357 57.860 58.200 0.029 0.000 1.249 100 S CB 0.652 63.869 63.200 0.029 0.000 1.018 100 S HN 0.330 nan 8.310 nan 0.000 0.478 101 G N 2.286 111.099 108.800 0.022 0.000 2.746 101 G HA2 -0.048 3.914 3.960 0.004 0.000 0.685 101 G HA3 -0.048 3.914 3.960 0.004 0.000 0.685 101 G C -3.387 171.530 174.900 0.028 0.000 1.350 101 G CA -1.258 43.854 45.100 0.020 0.000 0.837 101 G HN 0.300 nan 8.290 nan 0.000 0.564 102 P HA 0.325 nan 4.420 nan 0.000 0.265 102 P C -0.119 177.206 177.300 0.042 0.000 1.193 102 P CA 0.253 63.384 63.100 0.051 0.000 0.765 102 P CB 0.579 32.316 31.700 0.062 0.000 0.823 103 R N 2.650 123.190 120.500 0.068 0.000 2.867 103 R HA 0.515 4.858 4.340 0.004 0.000 0.268 103 R C 0.177 176.444 176.300 -0.055 0.000 1.014 103 R CA -0.986 55.056 56.100 -0.097 0.000 0.946 103 R CB 1.849 31.928 30.300 -0.369 0.000 1.208 103 R HN 0.470 nan 8.270 nan 0.000 0.477 104 R N 1.095 121.485 120.500 -0.184 0.000 2.393 104 R HA 0.429 4.772 4.340 0.004 0.000 0.310 104 R C -0.868 175.279 176.300 -0.254 0.000 0.968 104 R CA -0.503 55.559 56.100 -0.063 0.000 0.867 104 R CB 1.137 31.429 30.300 -0.013 0.000 1.124 104 R HN 0.446 nan 8.270 nan 0.000 0.450 105 Y N 0.330 120.669 120.300 0.064 0.000 2.364 105 Y HA 0.301 4.851 4.550 -0.001 0.000 0.340 105 Y C 0.225 176.091 175.900 -0.057 0.000 0.975 105 Y CA -0.641 57.454 58.100 -0.007 0.000 1.089 105 Y CB 2.499 40.966 38.460 0.012 0.000 1.192 105 Y HN 0.412 nan 8.280 nan 0.000 0.454 106 T N 5.176 119.755 114.554 0.042 0.000 2.770 106 T HA 0.471 4.824 4.350 0.004 0.000 0.283 106 T C -0.536 174.141 174.700 -0.037 0.000 0.988 106 T CA -0.530 61.565 62.100 -0.008 0.000 0.957 106 T CB 0.402 69.257 68.868 -0.022 0.000 0.930 106 T HN 0.247 nan 8.240 nan 0.000 0.443 107 I N 3.468 124.002 120.570 -0.060 0.000 2.307 107 I HA 0.544 4.716 4.170 0.004 0.000 0.289 107 I C 0.456 176.536 176.117 -0.063 0.000 1.021 107 I CA -0.973 60.281 61.300 -0.077 0.000 1.224 107 I CB 0.336 38.291 38.000 -0.076 0.000 1.376 107 I HN 0.654 nan 8.210 nan 0.000 0.470 108 A N 5.573 128.365 122.820 -0.047 0.000 2.324 108 A HA 0.948 5.270 4.320 0.004 0.000 0.330 108 A C -0.344 177.228 177.584 -0.020 0.000 1.165 108 A CA -0.458 51.555 52.037 -0.040 0.000 0.813 108 A CB 1.475 20.458 19.000 -0.028 0.000 1.197 108 A HN 0.805 nan 8.150 nan 0.000 0.484 109 A N 1.039 123.843 122.820 -0.027 0.000 2.475 109 A HA 0.729 5.052 4.320 0.004 0.000 0.301 109 A C -1.520 176.067 177.584 0.005 0.000 1.059 109 A CA -0.433 51.605 52.037 0.003 0.000 0.710 109 A CB 1.423 20.402 19.000 -0.035 0.000 1.288 109 A HN 1.691 nan 8.150 nan 0.000 0.408 110 L N 2.249 123.511 121.223 0.065 0.000 2.376 110 L HA 0.708 5.050 4.340 0.004 0.000 0.275 110 L C -1.457 175.507 176.870 0.156 0.000 0.987 110 L CA -0.234 54.654 54.840 0.079 0.000 0.828 110 L CB 1.156 43.261 42.059 0.077 0.000 1.249 110 L HN 0.625 nan 8.230 nan 0.000 0.409 111 L N 4.116 125.446 121.223 0.179 0.000 2.329 111 L HA 0.750 5.093 4.340 0.004 0.000 0.279 111 L C -0.094 177.112 176.870 0.559 0.000 1.014 111 L CA -0.416 54.639 54.840 0.359 0.000 0.814 111 L CB 1.848 44.066 42.059 0.265 0.000 1.257 111 L HN 0.634 nan 8.230 nan 0.000 0.424 112 S N 1.435 117.456 115.700 0.536 0.000 2.627 112 S HA 0.449 4.921 4.470 0.004 0.000 0.283 112 S C -2.117 172.459 174.600 -0.039 0.000 1.127 112 S CA -0.946 57.439 58.200 0.308 0.000 0.863 112 S CB 2.375 65.677 63.200 0.170 0.000 1.121 112 S HN 0.357 nan 8.310 nan 0.000 0.479 113 P HA -0.046 nan 4.420 nan 0.000 0.218 113 P C 0.041 177.227 177.300 -0.191 0.000 1.148 113 P CA 1.377 64.039 63.100 -0.729 0.000 0.822 113 P CB 0.054 31.428 31.700 -0.542 0.000 0.784 114 Y N -2.060 118.204 120.300 -0.060 0.000 2.612 114 Y HA 0.454 5.006 4.550 0.003 0.000 0.250 114 Y C 0.686 176.697 175.900 0.185 0.000 1.175 114 Y CA -0.114 58.000 58.100 0.024 0.000 1.205 114 Y CB 0.599 38.972 38.460 -0.144 0.000 1.201 114 Y HN -0.177 nan 8.280 nan 0.000 0.532 115 S N -0.023 115.893 115.700 0.361 0.000 2.547 115 S HA 0.664 5.137 4.470 0.004 0.000 0.270 115 S C -1.807 172.936 174.600 0.238 0.000 1.150 115 S CA -0.501 57.844 58.200 0.243 0.000 0.850 115 S CB 0.890 64.162 63.200 0.120 0.000 1.118 115 S HN 0.186 nan 8.310 nan 0.000 0.461 116 Y N 0.003 120.308 120.300 0.008 0.000 2.597 116 Y HA 0.836 5.386 4.550 -0.000 0.000 0.340 116 Y C -0.769 175.129 175.900 -0.002 0.000 1.097 116 Y CA -0.837 57.270 58.100 0.012 0.000 1.037 116 Y CB 1.031 39.476 38.460 -0.025 0.000 1.305 116 Y HN 0.682 nan 8.280 nan 0.000 0.463 117 S N 0.687 116.499 115.700 0.186 0.000 2.570 117 S HA 0.836 5.308 4.470 0.004 0.000 0.286 117 S C -1.077 173.623 174.600 0.167 0.000 1.099 117 S CA -0.596 57.664 58.200 0.099 0.000 0.913 117 S CB 2.022 65.248 63.200 0.043 0.000 1.085 117 S HN 1.096 nan 8.310 nan 0.000 0.480 118 T N 0.477 115.104 114.554 0.122 0.000 2.900 118 T HA 0.741 5.093 4.350 0.004 0.000 0.303 118 T C -1.163 173.565 174.700 0.046 0.000 1.142 118 T CA -0.218 61.939 62.100 0.095 0.000 1.007 118 T CB 2.020 70.967 68.868 0.132 0.000 1.156 118 T HN 0.910 nan 8.240 nan 0.000 0.490 119 T N 1.250 115.814 114.554 0.018 0.000 2.864 119 T HA 0.797 5.149 4.350 0.004 0.000 0.299 119 T C -1.538 173.145 174.700 -0.028 0.000 1.166 119 T CA -0.242 61.857 62.100 -0.001 0.000 1.007 119 T CB 1.382 70.250 68.868 0.000 0.000 1.219 119 T HN 0.973 nan 8.240 nan 0.000 0.506 120 A N 1.862 124.659 122.820 -0.038 0.000 2.350 120 A HA 0.789 5.111 4.320 0.004 0.000 0.324 120 A C -1.092 176.468 177.584 -0.039 0.000 1.118 120 A CA -0.536 51.465 52.037 -0.061 0.000 0.783 120 A CB 1.400 20.340 19.000 -0.100 0.000 1.236 120 A HN 0.694 nan 8.150 nan 0.000 0.457 121 V N 2.675 122.564 119.914 -0.041 0.000 2.378 121 V HA 0.480 4.603 4.120 0.004 0.000 0.288 121 V C -0.532 175.514 176.094 -0.081 0.000 1.016 121 V CA -0.462 61.810 62.300 -0.047 0.000 0.840 121 V CB 1.298 33.099 31.823 -0.036 0.000 0.994 121 V HN 0.633 nan 8.190 nan 0.000 0.431 122 V N 4.385 124.231 119.914 -0.114 0.000 2.444 122 V HA 0.721 4.843 4.120 0.004 0.000 0.294 122 V C 0.196 176.178 176.094 -0.187 0.000 1.022 122 V CA -0.326 61.831 62.300 -0.239 0.000 0.850 122 V CB 1.996 33.676 31.823 -0.238 0.000 0.992 122 V HN 1.011 nan 8.190 nan 0.000 0.426 123 T N 0.636 115.064 114.554 -0.210 0.000 2.916 123 T HA 0.548 4.900 4.350 0.004 0.000 0.292 123 T C -0.748 173.876 174.700 -0.127 0.000 1.055 123 T CA -0.822 61.201 62.100 -0.128 0.000 1.009 123 T CB 2.164 70.982 68.868 -0.083 0.000 1.118 123 T HN 0.446 nan 8.240 nan 0.000 0.497 124 N N 2.917 121.570 118.700 -0.077 0.000 2.446 124 N HA 0.461 5.203 4.740 0.004 0.000 0.265 124 N C -2.015 173.475 175.510 -0.033 0.000 0.975 124 N CA -1.515 51.502 53.050 -0.055 0.000 0.928 124 N CB 0.881 39.344 38.487 -0.040 0.000 1.160 124 N HN 0.669 nan 8.380 nan 0.000 0.495 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.703 31.700 0.005 0.000 0.726