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 3djz_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.975 174.990 -0.025 0.000 1.270 10 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 10 C CB 0.000 27.730 27.740 -0.016 0.000 2.134 11 P HA 0.057 nan 4.420 nan 0.000 0.233 11 P C 0.039 177.281 177.300 -0.096 0.000 1.167 11 P CA 0.568 63.678 63.100 0.016 0.000 0.770 11 P CB 0.580 32.364 31.700 0.139 0.000 0.837 12 L N 0.247 121.306 121.223 -0.273 0.000 2.415 12 L HA 0.479 4.820 4.340 0.001 0.000 0.268 12 L C -0.918 175.855 176.870 -0.162 0.000 0.984 12 L CA -0.740 53.917 54.840 -0.306 0.000 0.853 12 L CB 1.214 42.885 42.059 -0.647 0.000 1.215 12 L HN -0.242 nan 8.230 nan 0.000 0.419 13 M N 4.637 124.182 119.600 -0.092 0.000 2.465 13 M HA 0.682 5.163 4.480 0.001 0.000 0.316 13 M C -1.150 175.099 176.300 -0.085 0.000 1.121 13 M CA -0.885 54.364 55.300 -0.085 0.000 0.934 13 M CB 2.468 35.035 32.600 -0.056 0.000 1.692 13 M HN 0.230 nan 8.290 nan 0.000 0.444 14 V N 2.189 122.039 119.914 -0.106 0.000 2.588 14 V HA 0.525 4.645 4.120 0.001 0.000 0.304 14 V C -0.730 175.292 176.094 -0.118 0.000 1.042 14 V CA -0.785 61.453 62.300 -0.103 0.000 0.877 14 V CB 2.136 33.895 31.823 -0.107 0.000 0.996 14 V HN 0.761 nan 8.190 nan 0.000 0.425 15 K N 3.596 123.938 120.400 -0.098 0.000 2.463 15 K HA 0.767 5.088 4.320 0.001 0.000 0.255 15 K C -1.727 174.814 176.600 -0.099 0.000 0.942 15 K CA -0.446 55.782 56.287 -0.098 0.000 0.814 15 K CB 2.008 34.467 32.500 -0.068 0.000 1.122 15 K HN 0.497 nan 8.250 nan 0.000 0.425 16 V N 5.833 125.669 119.914 -0.130 0.000 2.448 16 V HA 0.486 4.606 4.120 0.001 0.000 0.295 16 V C -0.431 175.570 176.094 -0.154 0.000 1.025 16 V CA -0.883 61.324 62.300 -0.156 0.000 0.859 16 V CB 1.360 33.042 31.823 -0.234 0.000 0.988 16 V HN 0.684 nan 8.190 nan 0.000 0.431 17 L N 3.163 124.321 121.223 -0.110 0.000 2.354 17 L HA 0.640 4.981 4.340 0.001 0.000 0.269 17 L C -0.679 176.163 176.870 -0.046 0.000 1.005 17 L CA -0.593 54.208 54.840 -0.066 0.000 0.819 17 L CB 2.269 44.322 42.059 -0.011 0.000 1.311 17 L HN 0.552 nan 8.230 nan 0.000 0.423 18 D N 1.350 121.749 120.400 -0.003 0.000 2.373 18 D HA 0.340 4.981 4.640 0.001 0.000 0.227 18 D C 0.473 176.888 176.300 0.192 0.000 1.091 18 D CA -0.308 53.761 54.000 0.116 0.000 0.840 18 D CB 2.212 43.093 40.800 0.135 0.000 1.060 18 D HN 0.622 nan 8.370 nan 0.000 0.502 19 A N 3.348 126.320 122.820 0.253 0.000 2.168 19 A HA -0.000 4.320 4.320 0.001 0.000 0.215 19 A C 1.897 179.602 177.584 0.201 0.000 1.152 19 A CA 0.563 52.718 52.037 0.197 0.000 0.716 19 A CB 0.142 19.250 19.000 0.180 0.000 0.794 19 A HN 0.487 nan 8.150 nan 0.000 0.465 20 V N -0.609 119.481 119.914 0.294 0.000 2.500 20 V HA -0.074 4.047 4.120 0.001 0.000 0.243 20 V C 2.334 178.540 176.094 0.187 0.000 1.039 20 V CA 1.699 64.141 62.300 0.237 0.000 1.053 20 V CB -0.510 31.502 31.823 0.316 0.000 0.695 20 V HN 0.514 nan 8.190 nan 0.000 0.463 21 R N 0.056 120.679 120.500 0.205 0.000 2.312 21 R HA 0.278 4.618 4.340 0.001 0.000 0.205 21 R C 1.383 177.745 176.300 0.104 0.000 0.904 21 R CA 0.606 56.791 56.100 0.141 0.000 1.052 21 R CB 0.263 30.648 30.300 0.143 0.000 1.014 21 R HN 0.523 nan 8.270 nan 0.000 0.503 22 G N 2.003 110.866 108.800 0.106 0.000 2.314 22 G HA2 -0.294 3.667 3.960 0.001 0.000 0.292 22 G HA3 -0.294 3.667 3.960 0.001 0.000 0.292 22 G C -0.160 174.775 174.900 0.059 0.000 1.059 22 G CA 0.622 45.767 45.100 0.074 0.000 0.982 22 G HN 0.444 nan 8.290 nan 0.000 0.505 23 S N -1.712 114.025 115.700 0.061 0.000 2.638 23 S HA 0.874 5.344 4.470 0.001 0.000 0.274 23 S C -3.093 171.518 174.600 0.018 0.000 1.157 23 S CA -1.581 56.644 58.200 0.041 0.000 0.826 23 S CB 2.863 66.093 63.200 0.051 0.000 1.139 23 S HN 0.076 nan 8.310 nan 0.000 0.474 24 P HA 0.334 nan 4.420 nan 0.000 0.267 24 P C -0.980 176.279 177.300 -0.068 0.000 1.200 24 P CA -0.055 63.020 63.100 -0.041 0.000 0.772 24 P CB 0.233 31.914 31.700 -0.031 0.000 0.855 25 A N 4.077 126.787 122.820 -0.184 0.000 2.310 25 A HA 0.433 4.753 4.320 0.001 0.000 0.300 25 A C 0.042 177.474 177.584 -0.252 0.000 1.269 25 A CA -0.422 51.389 52.037 -0.377 0.000 0.909 25 A CB -0.692 17.789 19.000 -0.864 0.000 1.144 25 A HN 0.453 nan 8.150 nan 0.000 0.540 26 I N 1.604 122.150 120.570 -0.040 0.000 2.498 26 I HA 0.253 4.424 4.170 0.001 0.000 0.301 26 I C 0.510 176.647 176.117 0.033 0.000 0.984 26 I CA -0.526 60.769 61.300 -0.009 0.000 1.204 26 I CB 1.166 39.182 38.000 0.028 0.000 1.362 26 I HN 0.916 nan 8.210 nan 0.000 0.471 27 N N 1.439 120.132 118.700 -0.012 0.000 2.776 27 N HA -0.135 4.605 4.740 0.001 0.000 0.249 27 N C -0.890 174.620 175.510 0.000 0.000 1.111 27 N CA -0.119 52.931 53.050 -0.000 0.000 0.711 27 N CB -0.820 37.684 38.487 0.028 0.000 1.065 27 N HN 0.199 nan 8.380 nan 0.000 0.556 28 V N 0.719 120.591 119.914 -0.070 0.000 2.439 28 V HA 0.639 4.759 4.120 0.001 0.000 0.282 28 V C 0.762 176.797 176.094 -0.098 0.000 1.039 28 V CA -0.497 61.744 62.300 -0.098 0.000 0.913 28 V CB 1.531 33.200 31.823 -0.257 0.000 0.983 28 V HN 0.300 nan 8.190 nan 0.000 0.460 29 A N 5.089 127.875 122.820 -0.056 0.000 2.401 29 A HA 0.652 4.972 4.320 0.001 0.000 0.259 29 A C -0.434 177.085 177.584 -0.107 0.000 1.103 29 A CA -0.250 51.736 52.037 -0.086 0.000 0.789 29 A CB 0.571 19.579 19.000 0.013 0.000 1.035 29 A HN 0.695 nan 8.150 nan 0.000 0.491 30 V N 4.819 124.595 119.914 -0.230 0.000 2.483 30 V HA 0.346 4.467 4.120 0.001 0.000 0.297 30 V C -0.586 175.305 176.094 -0.338 0.000 1.027 30 V CA -0.527 61.658 62.300 -0.192 0.000 0.855 30 V CB 1.309 33.032 31.823 -0.168 0.000 0.995 30 V HN 0.937 nan 8.190 nan 0.000 0.424 31 H N 3.274 122.278 119.070 -0.111 0.000 2.489 31 H HA 0.632 5.189 4.556 0.001 0.000 0.343 31 H C -1.005 174.163 175.328 -0.267 0.000 1.086 31 H CA -0.423 55.491 56.048 -0.223 0.000 1.198 31 H CB 2.494 32.142 29.762 -0.190 0.000 1.490 31 H HN 0.405 nan 8.280 nan 0.000 0.504 32 V N 4.908 124.658 119.914 -0.273 0.000 2.555 32 V HA 0.370 4.491 4.120 0.001 0.000 0.302 32 V C -0.565 175.373 176.094 -0.261 0.000 1.038 32 V CA -0.643 61.603 62.300 -0.090 0.000 0.887 32 V CB 1.208 33.132 31.823 0.169 0.000 0.991 32 V HN 0.475 nan 8.190 nan 0.000 0.434 33 F N 2.561 122.592 119.950 0.135 0.000 2.593 33 F HA 0.762 5.289 4.527 0.001 0.000 0.320 33 F C 0.113 176.018 175.800 0.176 0.000 1.060 33 F CA -0.875 57.227 58.000 0.169 0.000 0.940 33 F CB 1.898 40.911 39.000 0.022 0.000 1.268 33 F HN 0.339 nan 8.300 nan 0.000 0.475 34 R N 2.026 122.763 120.500 0.396 0.000 2.538 34 R HA 0.339 4.680 4.340 0.001 0.000 0.292 34 R C -1.160 175.177 176.300 0.061 0.000 1.008 34 R CA -0.853 55.221 56.100 -0.043 0.000 0.896 34 R CB 1.747 31.770 30.300 -0.461 0.000 1.187 34 R HN 0.789 nan 8.270 nan 0.000 0.440 35 K N 3.137 123.449 120.400 -0.146 0.000 2.436 35 K HA 0.176 4.497 4.320 0.001 0.000 0.282 35 K C -0.533 175.886 176.600 -0.302 0.000 1.044 35 K CA 0.134 56.126 56.287 -0.493 0.000 1.028 35 K CB 0.757 32.809 32.500 -0.747 0.000 0.919 35 K HN 0.639 nan 8.250 nan 0.000 0.474 36 A N 3.716 126.394 122.820 -0.237 0.000 2.257 36 A HA 0.496 4.816 4.320 0.001 0.000 0.289 36 A C 1.204 178.692 177.584 -0.161 0.000 1.095 36 A CA 0.177 52.128 52.037 -0.144 0.000 0.836 36 A CB 0.681 19.637 19.000 -0.073 0.000 1.111 36 A HN 0.954 nan 8.150 nan 0.000 0.497 37 A N 0.559 123.312 122.820 -0.112 0.000 1.927 37 A HA -0.219 4.102 4.320 0.001 0.000 0.220 37 A C 1.267 178.786 177.584 -0.108 0.000 1.185 37 A CA 2.346 54.322 52.037 -0.101 0.000 0.639 37 A CB -0.868 18.092 19.000 -0.068 0.000 0.820 37 A HN 0.924 nan 8.150 nan 0.000 0.451 38 D N -1.663 118.677 120.400 -0.100 0.000 2.344 38 D HA 0.183 4.823 4.640 0.001 0.000 0.242 38 D C -0.150 176.070 176.300 -0.134 0.000 1.159 38 D CA 0.533 54.474 54.000 -0.097 0.000 0.859 38 D CB -0.747 40.012 40.800 -0.069 0.000 0.925 38 D HN 0.459 nan 8.370 nan 0.000 0.510 39 D N -1.091 119.194 120.400 -0.191 0.000 3.059 39 D HA -0.165 4.475 4.640 0.001 0.000 0.220 39 D C -0.453 175.651 176.300 -0.327 0.000 1.169 39 D CA 1.625 55.465 54.000 -0.266 0.000 0.902 39 D CB -1.261 39.420 40.800 -0.197 0.000 1.116 39 D HN 0.588 nan 8.370 nan 0.000 0.417 40 T N -3.831 110.557 114.554 -0.277 0.000 2.945 40 T HA 0.585 4.936 4.350 0.001 0.000 0.286 40 T C -0.051 174.478 174.700 -0.285 0.000 1.025 40 T CA -0.847 61.107 62.100 -0.243 0.000 1.039 40 T CB 1.075 69.891 68.868 -0.086 0.000 1.068 40 T HN 0.195 nan 8.240 nan 0.000 0.497 41 W N 1.104 122.363 121.300 -0.069 0.000 2.335 41 W HA 0.443 5.103 4.660 0.001 0.000 0.306 41 W C 0.658 177.227 176.519 0.084 0.000 1.216 41 W CA -0.541 56.779 57.345 -0.042 0.000 1.237 41 W CB 0.655 29.986 29.460 -0.214 0.000 1.243 41 W HN 0.815 nan 8.180 nan 0.000 0.493 42 E N 5.605 126.058 120.200 0.420 0.000 2.175 42 E HA 0.346 4.696 4.350 0.001 0.000 0.278 42 E C -2.326 174.549 176.600 0.459 0.000 0.969 42 E CA -2.586 54.026 56.400 0.353 0.000 0.796 42 E CB 1.245 31.068 29.700 0.204 0.000 1.104 42 E HN 0.002 nan 8.360 nan 0.000 0.395 43 P HA -0.024 nan 4.420 nan 0.000 0.261 43 P C -1.086 176.300 177.300 0.143 0.000 1.183 43 P CA 0.425 63.597 63.100 0.121 0.000 0.761 43 P CB 0.265 32.015 31.700 0.084 0.000 0.785 44 F N 3.688 123.592 119.950 -0.077 0.000 2.581 44 F HA 0.600 5.128 4.527 0.001 0.000 0.278 44 F C 0.003 175.788 175.800 -0.025 0.000 1.000 44 F CA 0.473 58.488 58.000 0.024 0.000 1.230 44 F CB 0.512 39.605 39.000 0.156 0.000 1.008 44 F HN 0.380 nan 8.300 nan 0.000 0.695 45 A N -0.148 122.579 122.820 -0.155 0.000 2.583 45 A HA 0.642 4.962 4.320 0.001 0.000 0.292 45 A C -1.128 176.330 177.584 -0.211 0.000 1.045 45 A CA 0.049 51.940 52.037 -0.243 0.000 0.672 45 A CB 0.491 19.324 19.000 -0.279 0.000 1.283 45 A HN 0.635 nan 8.150 nan 0.000 0.419 46 S N -0.643 114.918 115.700 -0.232 0.000 2.588 46 S HA 0.969 5.439 4.470 0.001 0.000 0.269 46 S C -0.262 174.175 174.600 -0.271 0.000 1.157 46 S CA 0.046 58.051 58.200 -0.324 0.000 0.824 46 S CB 1.155 64.083 63.200 -0.453 0.000 1.126 46 S HN 2.686 nan 8.310 nan 0.000 0.464 47 G N 0.212 108.829 108.800 -0.305 0.000 2.488 47 G HA2 0.600 4.561 3.960 0.001 0.000 0.301 47 G HA3 0.600 4.561 3.960 0.001 0.000 0.301 47 G C -2.313 172.460 174.900 -0.212 0.000 1.339 47 G CA -0.852 44.119 45.100 -0.215 0.000 0.803 47 G HN 0.730 nan 8.290 nan 0.000 0.482 48 K N 0.373 120.681 120.400 -0.155 0.000 2.371 48 K HA 0.653 4.973 4.320 0.001 0.000 0.251 48 K C 0.255 176.774 176.600 -0.135 0.000 0.934 48 K CA -0.503 55.706 56.287 -0.130 0.000 0.798 48 K CB 1.741 34.189 32.500 -0.086 0.000 1.204 48 K HN 0.799 nan 8.250 nan 0.000 0.427 49 T N -0.203 114.265 114.554 -0.144 0.000 2.916 49 T HA 0.154 4.504 4.350 0.001 0.000 0.303 49 T C 0.672 175.307 174.700 -0.108 0.000 1.025 49 T CA -0.600 61.402 62.100 -0.163 0.000 1.142 49 T CB 0.772 69.535 68.868 -0.175 0.000 0.947 49 T HN 0.542 nan 8.240 nan 0.000 0.544 50 S N 2.107 117.742 115.700 -0.107 0.000 2.632 50 S HA 0.242 4.713 4.470 0.001 0.000 0.267 50 S C 1.124 175.723 174.600 -0.002 0.000 1.193 50 S CA -0.790 57.407 58.200 -0.007 0.000 1.003 50 S CB 0.309 63.582 63.200 0.122 0.000 1.073 50 S HN 0.782 nan 8.310 nan 0.000 0.553 51 E N 0.558 120.778 120.200 0.032 0.000 2.265 51 E HA -0.102 4.249 4.350 0.001 0.000 0.196 51 E C 1.816 178.428 176.600 0.019 0.000 0.996 51 E CA 1.201 57.614 56.400 0.021 0.000 0.832 51 E CB -0.229 29.486 29.700 0.025 0.000 0.756 51 E HN 0.750 nan 8.360 nan 0.000 0.491 52 S N -1.045 114.680 115.700 0.041 0.000 2.593 52 S HA 0.152 4.622 4.470 0.001 0.000 0.217 52 S C 1.531 176.115 174.600 -0.027 0.000 0.966 52 S CA 0.296 58.514 58.200 0.030 0.000 0.914 52 S CB 0.521 63.777 63.200 0.094 0.000 0.776 52 S HN 0.325 nan 8.310 nan 0.000 0.523 53 G N 0.453 109.214 108.800 -0.066 0.000 2.143 53 G HA2 -0.225 3.736 3.960 0.001 0.000 0.249 53 G HA3 -0.225 3.736 3.960 0.001 0.000 0.249 53 G C -0.351 174.450 174.900 -0.165 0.000 0.981 53 G CA 0.212 45.242 45.100 -0.117 0.000 0.665 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N 0.437 120.500 120.200 -0.228 0.000 2.238 54 E HA 0.519 4.869 4.350 0.001 0.000 0.267 54 E C -2.860 173.414 176.600 -0.544 0.000 0.887 54 E CA -2.287 53.896 56.400 -0.361 0.000 0.769 54 E CB 2.705 32.166 29.700 -0.399 0.000 1.187 54 E HN 0.124 nan 8.360 nan 0.000 0.416 55 P HA 0.156 nan 4.420 nan 0.000 0.293 55 P C -1.097 175.973 177.300 -0.384 0.000 1.300 55 P CA -0.303 62.591 63.100 -0.344 0.000 0.792 55 P CB 0.617 32.184 31.700 -0.222 0.000 0.925 56 H N 1.845 120.871 119.070 -0.074 0.000 2.502 56 H HA 0.354 4.910 4.556 0.001 0.000 0.327 56 H C 1.315 176.599 175.328 -0.073 0.000 1.099 56 H CA 0.308 56.316 56.048 -0.067 0.000 1.323 56 H CB 0.829 30.559 29.762 -0.054 0.000 1.450 56 H HN 0.792 nan 8.280 nan 0.000 0.502 57 G N 3.376 112.200 108.800 0.039 0.000 2.324 57 G HA2 -0.245 3.716 3.960 0.001 0.000 0.292 57 G HA3 -0.245 3.716 3.960 0.001 0.000 0.292 57 G C 0.959 175.819 174.900 -0.067 0.000 1.079 57 G CA 0.299 45.389 45.100 -0.016 0.000 1.026 57 G HN 0.634 nan 8.290 nan 0.000 0.506 58 L N -1.147 120.020 121.223 -0.092 0.000 2.056 58 L HA 0.141 4.482 4.340 0.001 0.000 0.207 58 L C 1.856 178.640 176.870 -0.144 0.000 1.078 58 L CA 2.108 56.874 54.840 -0.123 0.000 0.749 58 L CB -0.084 41.902 42.059 -0.121 0.000 0.901 58 L HN 0.563 nan 8.230 nan 0.000 0.433 59 T N -2.423 112.061 114.554 -0.117 0.000 2.681 59 T HA 0.442 4.793 4.350 0.001 0.000 0.296 59 T C -0.838 173.842 174.700 -0.033 0.000 1.157 59 T CA -0.180 61.859 62.100 -0.101 0.000 1.025 59 T CB 1.669 70.549 68.868 0.021 0.000 1.441 59 T HN 0.203 nan 8.240 nan 0.000 0.504 60 T N -1.326 113.254 114.554 0.043 0.000 2.907 60 T HA 0.532 4.883 4.350 0.001 0.000 0.290 60 T C 0.873 175.672 174.700 0.164 0.000 1.066 60 T CA -0.608 61.535 62.100 0.073 0.000 1.012 60 T CB 1.690 70.588 68.868 0.050 0.000 1.184 60 T HN 0.663 nan 8.240 nan 0.000 0.522 61 E N -0.065 120.219 120.200 0.141 0.000 2.150 61 E HA -0.154 4.196 4.350 0.001 0.000 0.193 61 E C 1.816 178.529 176.600 0.189 0.000 0.985 61 E CA 1.060 57.571 56.400 0.185 0.000 0.814 61 E CB 0.070 29.846 29.700 0.126 0.000 0.752 61 E HN 0.806 nan 8.360 nan 0.000 0.466 62 E N 0.371 120.657 120.200 0.145 0.000 2.072 62 E HA -0.226 4.125 4.350 0.001 0.000 0.191 62 E C 1.949 178.652 176.600 0.172 0.000 0.985 62 E CA 1.085 57.561 56.400 0.127 0.000 0.801 62 E CB 0.048 29.800 29.700 0.087 0.000 0.750 62 E HN 0.258 nan 8.360 nan 0.000 0.452 63 E N -0.557 119.773 120.200 0.217 0.000 2.216 63 E HA -0.132 4.219 4.350 0.001 0.000 0.192 63 E C 0.158 177.075 176.600 0.529 0.000 0.988 63 E CA 0.067 56.652 56.400 0.310 0.000 0.834 63 E CB 0.032 29.858 29.700 0.210 0.000 0.772 63 E HN 0.103 nan 8.360 nan 0.000 0.479 64 F N 3.331 123.466 119.950 0.309 0.000 2.605 64 F HA 0.166 4.693 4.527 0.001 0.000 0.352 64 F C 0.003 175.888 175.800 0.142 0.000 1.236 64 F CA -1.080 57.062 58.000 0.236 0.000 1.267 64 F CB -0.212 38.869 39.000 0.135 0.000 1.632 64 F HN -0.189 nan 8.300 nan 0.000 0.639 65 V N 1.017 120.955 119.914 0.041 0.000 3.403 65 V HA 0.405 4.525 4.120 0.001 0.000 0.305 65 V C 0.467 176.471 176.094 -0.150 0.000 1.060 65 V CA -1.107 61.171 62.300 -0.037 0.000 1.053 65 V CB 0.519 32.365 31.823 0.038 0.000 1.198 65 V HN 0.456 nan 8.190 nan 0.000 0.447 66 E N 0.527 120.668 120.200 -0.099 0.000 2.437 66 E HA 0.472 4.823 4.350 0.001 0.000 0.263 66 E C 0.268 176.800 176.600 -0.114 0.000 1.030 66 E CA 0.930 57.273 56.400 -0.094 0.000 0.934 66 E CB 0.542 30.207 29.700 -0.058 0.000 0.943 66 E HN 1.203 nan 8.360 nan 0.000 0.444 67 G N 1.157 109.876 108.800 -0.134 0.000 2.320 67 G HA2 0.223 4.183 3.960 0.001 0.000 0.297 67 G HA3 0.223 4.183 3.960 0.001 0.000 0.297 67 G C -1.392 173.301 174.900 -0.345 0.000 1.344 67 G CA -1.075 43.830 45.100 -0.325 0.000 0.851 67 G HN 0.383 nan 8.290 nan 0.000 0.567 68 I N 0.955 121.267 120.570 -0.430 0.000 2.321 68 I HA 0.430 4.600 4.170 0.001 0.000 0.291 68 I C -0.785 175.099 176.117 -0.389 0.000 0.998 68 I CA -0.571 60.560 61.300 -0.282 0.000 1.227 68 I CB 1.018 38.933 38.000 -0.141 0.000 1.368 68 I HN 0.381 nan 8.210 nan 0.000 0.466 69 Y N 5.091 125.169 120.300 -0.370 0.000 2.446 69 Y HA 0.486 5.037 4.550 0.001 0.000 0.338 69 Y C 0.050 175.740 175.900 -0.349 0.000 1.055 69 Y CA -0.781 57.086 58.100 -0.389 0.000 1.101 69 Y CB 1.836 39.841 38.460 -0.759 0.000 1.221 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.921 122.240 120.400 -0.135 0.000 2.413 70 K HA 0.675 4.995 4.320 0.001 0.000 0.257 70 K C -2.064 174.553 176.600 0.027 0.000 0.946 70 K CA -0.562 55.557 56.287 -0.279 0.000 0.823 70 K CB 1.227 33.087 32.500 -1.066 0.000 1.109 70 K HN 0.524 nan 8.250 nan 0.000 0.427 71 V N 4.217 124.192 119.914 0.103 0.000 2.347 71 V HA 0.267 4.388 4.120 0.001 0.000 0.280 71 V C -0.453 175.673 176.094 0.054 0.000 1.021 71 V CA -0.625 61.746 62.300 0.119 0.000 0.847 71 V CB 1.220 33.136 31.823 0.156 0.000 0.990 71 V HN 0.809 nan 8.190 nan 0.000 0.444 72 E N 5.263 125.501 120.200 0.063 0.000 2.129 72 E HA 0.536 4.887 4.350 0.001 0.000 0.268 72 E C -1.245 175.360 176.600 0.008 0.000 0.900 72 E CA -0.611 55.781 56.400 -0.014 0.000 0.755 72 E CB 1.354 31.000 29.700 -0.090 0.000 1.117 72 E HN 0.641 nan 8.360 nan 0.000 0.410 73 I N 3.793 124.343 120.570 -0.032 0.000 2.336 73 I HA 0.140 4.311 4.170 0.001 0.000 0.292 73 I C -0.512 175.603 176.117 -0.003 0.000 0.991 73 I CA -0.753 60.521 61.300 -0.043 0.000 1.227 73 I CB 1.398 39.333 38.000 -0.110 0.000 1.366 73 I HN 0.426 nan 8.210 nan 0.000 0.466 74 D N 4.300 124.716 120.400 0.027 0.000 2.608 74 D HA 0.016 4.657 4.640 0.001 0.000 0.224 74 D C 1.588 177.922 176.300 0.057 0.000 1.123 74 D CA 0.104 54.147 54.000 0.071 0.000 1.030 74 D CB 0.342 41.200 40.800 0.096 0.000 1.093 74 D HN 0.612 nan 8.370 nan 0.000 0.497 75 T N -2.129 112.463 114.554 0.064 0.000 2.904 75 T HA -0.164 4.187 4.350 0.001 0.000 0.267 75 T C 1.763 176.593 174.700 0.216 0.000 1.059 75 T CA 0.557 62.705 62.100 0.081 0.000 1.137 75 T CB 0.136 69.086 68.868 0.136 0.000 0.879 75 T HN 0.190 nan 8.240 nan 0.000 0.467 76 K N 1.169 121.697 120.400 0.213 0.000 2.026 76 K HA -0.085 4.236 4.320 0.001 0.000 0.208 76 K C 2.532 179.239 176.600 0.178 0.000 1.048 76 K CA 1.578 57.998 56.287 0.221 0.000 0.929 76 K CB -0.351 32.232 32.500 0.138 0.000 0.713 76 K HN 0.332 nan 8.250 nan 0.000 0.439 77 S N -0.001 115.774 115.700 0.124 0.000 2.399 77 S HA -0.161 4.309 4.470 0.001 0.000 0.231 77 S C 1.541 176.184 174.600 0.072 0.000 1.022 77 S CA 1.133 59.387 58.200 0.089 0.000 0.983 77 S CB -0.446 62.798 63.200 0.073 0.000 0.803 77 S HN 0.416 nan 8.310 nan 0.000 0.480 78 Y N 0.884 121.132 120.300 -0.088 0.000 2.097 78 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 78 Y C 1.861 177.645 175.900 -0.194 0.000 1.152 78 Y CA 1.400 59.364 58.100 -0.226 0.000 1.136 78 Y CB -0.592 37.605 38.460 -0.440 0.000 0.975 78 Y HN 0.279 nan 8.280 nan 0.000 0.498 79 W N 0.604 121.926 121.300 0.037 0.000 2.388 79 W HA -0.084 4.577 4.660 0.001 0.000 0.294 79 W C 2.428 178.902 176.519 -0.076 0.000 1.212 79 W CA 1.145 58.459 57.345 -0.053 0.000 1.271 79 W CB -0.150 29.355 29.460 0.076 0.000 1.126 79 W HN -0.090 nan 8.180 nan 0.000 0.535 80 K N 0.115 120.623 120.400 0.179 0.000 2.097 80 K HA -0.102 4.218 4.320 0.001 0.000 0.205 80 K C 2.156 178.771 176.600 0.025 0.000 1.050 80 K CA 1.330 57.676 56.287 0.097 0.000 0.938 80 K CB -0.446 32.105 32.500 0.085 0.000 0.718 80 K HN 0.077 nan 8.250 nan 0.000 0.442 81 A N 0.639 123.438 122.820 -0.035 0.000 2.172 81 A HA -0.041 4.279 4.320 0.001 0.000 0.216 81 A C 1.671 179.194 177.584 -0.102 0.000 1.154 81 A CA 0.981 52.975 52.037 -0.070 0.000 0.701 81 A CB -0.265 18.679 19.000 -0.093 0.000 0.789 81 A HN 0.184 nan 8.150 nan 0.000 0.465 82 L N -1.808 119.345 121.223 -0.118 0.000 2.640 82 L HA 0.277 4.617 4.340 0.001 0.000 0.230 82 L C 1.450 178.334 176.870 0.023 0.000 1.123 82 L CA 0.503 55.297 54.840 -0.077 0.000 0.900 82 L CB 0.192 42.177 42.059 -0.123 0.000 1.146 82 L HN 0.515 nan 8.230 nan 0.000 0.484 83 G N 1.137 109.962 108.800 0.043 0.000 2.132 83 G HA2 -0.237 3.723 3.960 0.001 0.000 0.234 83 G HA3 -0.237 3.723 3.960 0.001 0.000 0.234 83 G C -0.012 174.935 174.900 0.079 0.000 0.989 83 G CA -0.268 44.865 45.100 0.054 0.000 0.676 83 G HN 0.257 nan 8.290 nan 0.000 0.522 84 I N 1.090 121.737 120.570 0.127 0.000 2.474 84 I HA 0.425 4.595 4.170 0.001 0.000 0.294 84 I C 0.123 176.314 176.117 0.123 0.000 1.005 84 I CA -0.808 60.564 61.300 0.120 0.000 1.113 84 I CB 2.134 40.217 38.000 0.138 0.000 1.289 84 I HN 0.031 nan 8.210 nan 0.000 0.436 85 S N 7.456 123.202 115.700 0.078 0.000 2.399 85 S HA 0.352 4.822 4.470 0.001 0.000 0.301 85 S C -2.095 172.512 174.600 0.011 0.000 1.093 85 S CA -1.003 57.234 58.200 0.063 0.000 1.077 85 S CB 0.336 63.570 63.200 0.057 0.000 0.980 85 S HN 0.434 nan 8.310 nan 0.000 0.494 86 P HA 0.317 nan 4.420 nan 0.000 0.280 86 P C 0.538 177.652 177.300 -0.310 0.000 1.272 86 P CA -0.750 62.231 63.100 -0.197 0.000 0.819 86 P CB 0.729 32.419 31.700 -0.017 0.000 1.122 87 F N 0.490 119.946 119.950 -0.822 0.000 2.149 87 F HA 0.009 4.536 4.527 0.001 0.000 0.294 87 F C 0.992 176.477 175.800 -0.525 0.000 1.095 87 F CA 1.013 58.486 58.000 -0.879 0.000 1.276 87 F CB -0.821 37.404 39.000 -1.292 0.000 1.023 87 F HN 0.294 nan 8.300 nan 0.000 0.480 88 H N 0.541 119.549 119.070 -0.104 0.000 2.582 88 H HA 0.141 4.698 4.556 0.001 0.000 0.345 88 H C 1.215 176.461 175.328 -0.136 0.000 1.104 88 H CA -0.109 55.872 56.048 -0.112 0.000 1.390 88 H CB 0.674 30.519 29.762 0.137 0.000 1.461 88 H HN 0.045 nan 8.280 nan 0.000 0.551 89 E N 1.706 121.831 120.200 -0.126 0.000 2.152 89 E HA -0.062 4.289 4.350 0.001 0.000 0.192 89 E C 0.422 177.013 176.600 -0.014 0.000 0.983 89 E CA 1.071 57.396 56.400 -0.125 0.000 0.818 89 E CB 0.109 29.674 29.700 -0.225 0.000 0.758 89 E HN 0.801 nan 8.360 nan 0.000 0.467 90 H N -3.472 115.631 119.070 0.055 0.000 2.904 90 H HA 0.633 5.190 4.556 0.001 0.000 0.290 90 H C -1.459 173.782 175.328 -0.146 0.000 1.437 90 H CA -0.822 55.215 56.048 -0.019 0.000 1.147 90 H CB 0.772 30.517 29.762 -0.028 0.000 1.824 90 H HN -0.071 nan 8.280 nan 0.000 0.505 91 A N 1.091 123.857 122.820 -0.090 0.000 2.330 91 A HA 0.475 4.795 4.320 0.001 0.000 0.313 91 A C -0.401 177.121 177.584 -0.103 0.000 1.124 91 A CA -0.502 51.242 52.037 -0.489 0.000 0.774 91 A CB 1.537 19.906 19.000 -1.051 0.000 1.198 91 A HN 0.703 nan 8.150 nan 0.000 0.465 92 E N 1.873 122.092 120.200 0.031 0.000 2.256 92 E HA 0.683 5.033 4.350 0.001 0.000 0.267 92 E C -1.784 174.873 176.600 0.094 0.000 0.892 92 E CA -0.615 55.821 56.400 0.060 0.000 0.775 92 E CB 2.064 31.817 29.700 0.088 0.000 1.207 92 E HN 0.374 nan 8.360 nan 0.000 0.420 93 V N 3.874 123.848 119.914 0.099 0.000 2.525 93 V HA 0.344 4.465 4.120 0.001 0.000 0.299 93 V C -0.823 175.417 176.094 0.243 0.000 1.034 93 V CA -0.786 61.619 62.300 0.174 0.000 0.863 93 V CB 1.680 33.596 31.823 0.157 0.000 0.999 93 V HN 0.555 nan 8.190 nan 0.000 0.423 94 V N 6.441 126.505 119.914 0.249 0.000 2.495 94 V HA 0.748 4.868 4.120 0.001 0.000 0.298 94 V C -0.590 175.722 176.094 0.362 0.000 1.031 94 V CA -0.535 61.904 62.300 0.232 0.000 0.871 94 V CB 1.354 33.277 31.823 0.166 0.000 0.988 94 V HN 0.826 nan 8.190 nan 0.000 0.432 95 F N 0.914 120.944 119.950 0.134 0.000 2.654 95 F HA 0.720 5.247 4.527 0.001 0.000 0.308 95 F C -0.403 175.470 175.800 0.122 0.000 1.108 95 F CA -0.921 57.146 58.000 0.112 0.000 0.957 95 F CB 1.201 40.249 39.000 0.081 0.000 1.309 95 F HN 0.249 nan 8.300 nan 0.000 0.446 96 T N 2.281 116.939 114.554 0.174 0.000 2.832 96 T HA 0.691 5.042 4.350 0.001 0.000 0.296 96 T C -0.125 174.673 174.700 0.163 0.000 0.968 96 T CA 0.058 62.203 62.100 0.075 0.000 1.107 96 T CB 0.941 69.857 68.868 0.080 0.000 0.916 96 T HN 0.922 nan 8.240 nan 0.000 0.517 97 A N 3.462 126.303 122.820 0.034 0.000 2.350 97 A HA 0.668 4.989 4.320 0.001 0.000 0.324 97 A C 0.694 178.277 177.584 -0.001 0.000 1.118 97 A CA -0.843 51.175 52.037 -0.030 0.000 0.783 97 A CB 0.451 19.164 19.000 -0.479 0.000 1.236 97 A HN 0.858 nan 8.150 nan 0.000 0.457 98 N N 0.567 119.377 118.700 0.184 0.000 2.753 98 N HA -0.196 4.545 4.740 0.001 0.000 0.251 98 N C 0.199 175.750 175.510 0.069 0.000 1.097 98 N CA 1.429 54.551 53.050 0.121 0.000 0.786 98 N CB -0.776 37.691 38.487 -0.034 0.000 1.137 98 N HN 0.946 nan 8.380 nan 0.000 0.566 99 D N -0.827 119.620 120.400 0.079 0.000 2.352 99 D HA 0.064 4.705 4.640 0.001 0.000 0.232 99 D C 0.487 176.814 176.300 0.045 0.000 1.055 99 D CA 0.398 54.424 54.000 0.043 0.000 0.891 99 D CB -0.064 40.757 40.800 0.035 0.000 0.897 99 D HN 0.138 nan 8.370 nan 0.000 0.529 100 S N -0.880 114.855 115.700 0.059 0.000 2.730 100 S HA 0.584 5.054 4.470 0.001 0.000 0.244 100 S C 0.498 175.122 174.600 0.041 0.000 1.022 100 S CA -0.168 58.059 58.200 0.045 0.000 1.014 100 S CB 1.072 64.300 63.200 0.047 0.000 0.963 100 S HN 0.736 nan 8.310 nan 0.000 0.540 101 G N 2.299 111.127 108.800 0.046 0.000 2.440 101 G HA2 0.036 3.996 3.960 0.001 0.000 0.684 101 G HA3 0.036 3.996 3.960 0.001 0.000 0.684 101 G C -3.601 171.338 174.900 0.065 0.000 1.309 101 G CA -1.320 43.806 45.100 0.044 0.000 0.931 101 G HN 0.010 nan 8.290 nan 0.000 0.612 102 P HA 0.473 nan 4.420 nan 0.000 0.268 102 P C -0.196 177.160 177.300 0.094 0.000 1.205 102 P CA -0.022 63.141 63.100 0.104 0.000 0.771 102 P CB 0.622 32.380 31.700 0.095 0.000 0.858 103 R N 2.071 122.658 120.500 0.145 0.000 2.855 103 R HA 0.507 4.847 4.340 0.001 0.000 0.266 103 R C -0.195 176.104 176.300 -0.002 0.000 1.034 103 R CA -1.028 55.047 56.100 -0.042 0.000 0.944 103 R CB 1.691 31.802 30.300 -0.316 0.000 1.219 103 R HN 0.445 nan 8.270 nan 0.000 0.474 104 R N 0.737 121.151 120.500 -0.143 0.000 2.393 104 R HA 0.454 4.794 4.340 0.001 0.000 0.310 104 R C -0.852 175.301 176.300 -0.245 0.000 0.968 104 R CA -0.439 55.629 56.100 -0.054 0.000 0.867 104 R CB 1.030 31.314 30.300 -0.027 0.000 1.124 104 R HN 0.416 nan 8.270 nan 0.000 0.450 105 Y N 0.393 120.695 120.300 0.003 0.000 2.364 105 Y HA 0.335 4.886 4.550 0.001 0.000 0.340 105 Y C 0.144 175.982 175.900 -0.104 0.000 0.975 105 Y CA -0.648 57.418 58.100 -0.057 0.000 1.089 105 Y CB 2.450 40.876 38.460 -0.057 0.000 1.192 105 Y HN 0.436 nan 8.280 nan 0.000 0.454 106 T N 5.227 119.787 114.554 0.009 0.000 2.786 106 T HA 0.464 4.815 4.350 0.001 0.000 0.283 106 T C -0.555 174.114 174.700 -0.050 0.000 0.992 106 T CA -0.534 61.549 62.100 -0.028 0.000 0.954 106 T CB 0.410 69.256 68.868 -0.037 0.000 0.934 106 T HN 0.236 nan 8.240 nan 0.000 0.440 107 I N 3.424 123.952 120.570 -0.070 0.000 2.307 107 I HA 0.516 4.686 4.170 0.001 0.000 0.289 107 I C 0.527 176.610 176.117 -0.057 0.000 1.021 107 I CA -1.101 60.149 61.300 -0.082 0.000 1.224 107 I CB 0.311 38.254 38.000 -0.096 0.000 1.376 107 I HN 0.654 nan 8.210 nan 0.000 0.470 108 A N 5.750 128.546 122.820 -0.040 0.000 2.305 108 A HA 0.885 5.205 4.320 0.001 0.000 0.322 108 A C -0.168 177.411 177.584 -0.009 0.000 1.187 108 A CA -0.498 51.521 52.037 -0.030 0.000 0.825 108 A CB 1.082 20.070 19.000 -0.020 0.000 1.164 108 A HN 0.803 nan 8.150 nan 0.000 0.498 109 A N 2.017 124.827 122.820 -0.016 0.000 2.343 109 A HA 0.626 4.947 4.320 0.001 0.000 0.308 109 A C -1.107 176.490 177.584 0.022 0.000 1.092 109 A CA -0.422 51.623 52.037 0.014 0.000 0.751 109 A CB 0.903 19.882 19.000 -0.036 0.000 1.203 109 A HN 1.463 nan 8.150 nan 0.000 0.452 110 L N 3.839 125.112 121.223 0.085 0.000 2.280 110 L HA 0.652 4.993 4.340 0.001 0.000 0.287 110 L C -1.167 175.815 176.870 0.187 0.000 1.023 110 L CA -0.212 54.689 54.840 0.102 0.000 0.819 110 L CB 0.759 42.874 42.059 0.093 0.000 1.212 110 L HN 0.596 nan 8.230 nan 0.000 0.420 111 L N 4.768 126.119 121.223 0.214 0.000 2.296 111 L HA 0.640 4.981 4.340 0.001 0.000 0.286 111 L C -0.020 177.211 176.870 0.602 0.000 1.023 111 L CA -0.321 54.764 54.840 0.407 0.000 0.812 111 L CB 1.527 43.793 42.059 0.345 0.000 1.223 111 L HN 0.629 nan 8.230 nan 0.000 0.421 112 S N 2.469 118.475 115.700 0.511 0.000 2.634 112 S HA 0.462 4.933 4.470 0.001 0.000 0.296 112 S C -1.986 172.537 174.600 -0.127 0.000 1.104 112 S CA -1.068 57.272 58.200 0.233 0.000 0.920 112 S CB 2.359 65.639 63.200 0.133 0.000 1.111 112 S HN 0.358 nan 8.310 nan 0.000 0.493 113 P HA -0.064 nan 4.420 nan 0.000 0.216 113 P C 0.037 177.227 177.300 -0.184 0.000 1.150 113 P CA 1.390 64.039 63.100 -0.751 0.000 0.837 113 P CB 0.065 31.464 31.700 -0.503 0.000 0.786 114 Y N -1.935 118.306 120.300 -0.099 0.000 2.696 114 Y HA 0.477 5.028 4.550 0.001 0.000 0.260 114 Y C 0.506 176.476 175.900 0.117 0.000 1.165 114 Y CA -0.138 57.942 58.100 -0.032 0.000 1.189 114 Y CB 0.550 38.908 38.460 -0.170 0.000 1.180 114 Y HN -0.190 nan 8.280 nan 0.000 0.538 115 S N 0.156 116.059 115.700 0.338 0.000 2.535 115 S HA 0.638 5.109 4.470 0.001 0.000 0.272 115 S C -1.711 173.052 174.600 0.271 0.000 1.149 115 S CA -0.503 57.852 58.200 0.259 0.000 0.888 115 S CB 0.728 64.002 63.200 0.123 0.000 1.110 115 S HN 0.204 nan 8.310 nan 0.000 0.463 116 Y N 0.261 120.589 120.300 0.047 0.000 2.625 116 Y HA 0.857 5.408 4.550 0.001 0.000 0.338 116 Y C -0.647 175.258 175.900 0.009 0.000 1.123 116 Y CA -0.968 57.148 58.100 0.026 0.000 1.046 116 Y CB 1.209 39.659 38.460 -0.017 0.000 1.299 116 Y HN 0.540 nan 8.280 nan 0.000 0.464 117 S N 0.900 116.719 115.700 0.198 0.000 2.536 117 S HA 0.689 5.159 4.470 0.001 0.000 0.287 117 S C -1.447 173.264 174.600 0.185 0.000 1.101 117 S CA -0.330 57.928 58.200 0.096 0.000 0.950 117 S CB 1.745 64.978 63.200 0.054 0.000 1.056 117 S HN 1.020 nan 8.310 nan 0.000 0.481 118 T N 2.421 117.061 114.554 0.143 0.000 2.848 118 T HA 0.668 5.018 4.350 0.001 0.000 0.285 118 T C -0.981 173.752 174.700 0.056 0.000 0.995 118 T CA -0.249 61.921 62.100 0.116 0.000 0.970 118 T CB 1.535 70.495 68.868 0.153 0.000 0.976 118 T HN 0.672 nan 8.240 nan 0.000 0.441 119 T N 2.455 117.024 114.554 0.025 0.000 2.903 119 T HA 0.776 5.127 4.350 0.001 0.000 0.299 119 T C -1.257 173.430 174.700 -0.022 0.000 1.093 119 T CA -0.425 61.678 62.100 0.005 0.000 1.002 119 T CB 1.270 70.141 68.868 0.005 0.000 1.127 119 T HN 0.875 nan 8.240 nan 0.000 0.488 120 A N 2.869 125.670 122.820 -0.031 0.000 2.330 120 A HA 0.778 5.099 4.320 0.001 0.000 0.327 120 A C -0.918 176.643 177.584 -0.039 0.000 1.155 120 A CA -0.544 51.460 52.037 -0.055 0.000 0.803 120 A CB 1.223 20.173 19.000 -0.083 0.000 1.208 120 A HN 0.718 nan 8.150 nan 0.000 0.477 121 V N 3.041 122.927 119.914 -0.047 0.000 2.409 121 V HA 0.459 4.580 4.120 0.001 0.000 0.291 121 V C -0.512 175.523 176.094 -0.099 0.000 1.020 121 V CA -0.461 61.805 62.300 -0.056 0.000 0.848 121 V CB 1.408 33.203 31.823 -0.047 0.000 0.990 121 V HN 0.635 nan 8.190 nan 0.000 0.430 122 V N 4.487 124.322 119.914 -0.131 0.000 2.409 122 V HA 0.685 4.805 4.120 0.001 0.000 0.291 122 V C 0.163 176.137 176.094 -0.200 0.000 1.020 122 V CA -0.340 61.800 62.300 -0.266 0.000 0.848 122 V CB 2.073 33.718 31.823 -0.297 0.000 0.990 122 V HN 1.017 nan 8.190 nan 0.000 0.430 123 T N 0.794 115.222 114.554 -0.210 0.000 2.893 123 T HA 0.434 4.784 4.350 0.001 0.000 0.291 123 T C -0.400 174.229 174.700 -0.119 0.000 1.028 123 T CA -0.812 61.212 62.100 -0.126 0.000 0.995 123 T CB 1.763 70.579 68.868 -0.087 0.000 1.051 123 T HN 0.444 nan 8.240 nan 0.000 0.470 124 N N 3.648 122.303 118.700 -0.075 0.000 2.452 124 N HA 0.197 4.937 4.740 0.001 0.000 0.266 124 N C -1.706 173.784 175.510 -0.033 0.000 1.175 124 N CA -0.870 52.150 53.050 -0.051 0.000 0.945 124 N CB 0.657 39.126 38.487 -0.031 0.000 1.063 124 N HN 0.566 nan 8.380 nan 0.000 0.472 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.100 63.100 0.001 0.000 0.800 125 P CB 0.000 31.717 31.700 0.028 0.000 0.726