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 5ttr_1_G 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 0.000 175.026 174.990 0.060 0.000 1.270 10 C CA 0.000 59.054 59.018 0.060 0.000 1.963 10 C CB 0.000 27.776 27.740 0.059 0.000 2.134 11 P HA -0.079 nan 4.420 nan 0.000 0.216 11 P C 0.173 177.532 177.300 0.100 0.000 1.153 11 P CA 1.181 64.406 63.100 0.209 0.000 0.848 11 P CB 0.731 32.772 31.700 0.567 0.000 0.787 12 L N 0.304 121.423 121.223 -0.174 0.000 2.298 12 L HA 0.403 4.743 4.340 0.000 0.000 0.284 12 L C -0.228 176.589 176.870 -0.089 0.000 1.013 12 L CA -0.582 54.121 54.840 -0.228 0.000 0.824 12 L CB 0.924 42.684 42.059 -0.498 0.000 1.221 12 L HN -0.145 nan 8.230 nan 0.000 0.418 13 M N 4.925 124.507 119.600 -0.030 0.000 2.321 13 M HA 0.472 4.952 4.480 0.000 0.000 0.315 13 M C -1.067 175.211 176.300 -0.036 0.000 1.052 13 M CA -0.716 54.568 55.300 -0.026 0.000 0.936 13 M CB 2.350 34.940 32.600 -0.018 0.000 1.639 13 M HN 0.164 nan 8.290 nan 0.000 0.433 14 V N 3.111 123.000 119.914 -0.040 0.000 2.448 14 V HA 0.460 4.580 4.120 0.000 0.000 0.295 14 V C -0.429 175.634 176.094 -0.052 0.000 1.025 14 V CA -0.722 61.548 62.300 -0.050 0.000 0.859 14 V CB 1.951 33.743 31.823 -0.051 0.000 0.988 14 V HN 0.740 nan 8.190 nan 0.000 0.431 15 K N 3.938 124.307 120.400 -0.053 0.000 2.323 15 K HA 0.705 5.025 4.320 0.000 0.000 0.259 15 K C -1.451 175.110 176.600 -0.065 0.000 0.947 15 K CA -0.480 55.775 56.287 -0.054 0.000 0.819 15 K CB 1.942 34.416 32.500 -0.043 0.000 1.109 15 K HN 0.484 nan 8.250 nan 0.000 0.429 16 V N 6.215 126.076 119.914 -0.089 0.000 2.394 16 V HA 0.428 4.548 4.120 0.000 0.000 0.282 16 V C -0.420 175.609 176.094 -0.108 0.000 1.031 16 V CA -0.772 61.457 62.300 -0.118 0.000 0.881 16 V CB 1.188 32.897 31.823 -0.190 0.000 0.982 16 V HN 0.666 nan 8.190 nan 0.000 0.451 17 L N 3.570 124.753 121.223 -0.066 0.000 2.354 17 L HA 0.586 4.926 4.340 0.000 0.000 0.269 17 L C -0.571 176.310 176.870 0.018 0.000 1.005 17 L CA -0.584 54.239 54.840 -0.028 0.000 0.819 17 L CB 2.143 44.207 42.059 0.009 0.000 1.311 17 L HN 0.591 nan 8.230 nan 0.000 0.423 18 D N 0.894 121.327 120.400 0.056 0.000 2.359 18 D HA 0.468 5.108 4.640 0.000 0.000 0.230 18 D C 0.564 176.984 176.300 0.199 0.000 1.118 18 D CA -0.170 53.940 54.000 0.183 0.000 0.844 18 D CB 1.922 42.843 40.800 0.201 0.000 1.059 18 D HN 0.599 nan 8.370 nan 0.000 0.493 19 A N 3.099 126.055 122.820 0.226 0.000 2.067 19 A HA 0.013 4.333 4.320 0.000 0.000 0.217 19 A C 1.875 179.544 177.584 0.143 0.000 1.156 19 A CA 0.549 52.679 52.037 0.155 0.000 0.683 19 A CB -0.122 18.959 19.000 0.135 0.000 0.808 19 A HN 0.515 nan 8.150 nan 0.000 0.455 20 V N -0.430 119.601 119.914 0.195 0.000 2.346 20 V HA -0.108 4.012 4.120 0.000 0.000 0.244 20 V C 2.559 178.742 176.094 0.148 0.000 1.037 20 V CA 2.021 64.415 62.300 0.155 0.000 1.029 20 V CB -0.590 31.355 31.823 0.203 0.000 0.663 20 V HN 0.587 nan 8.190 nan 0.000 0.454 21 R N -0.193 120.417 120.500 0.183 0.000 2.173 21 R HA 0.141 4.481 4.340 0.000 0.000 0.208 21 R C 1.345 177.705 176.300 0.101 0.000 1.035 21 R CA 0.802 56.983 56.100 0.136 0.000 1.004 21 R CB 0.303 30.696 30.300 0.154 0.000 0.917 21 R HN 0.601 nan 8.270 nan 0.000 0.462 22 G N 1.149 110.010 108.800 0.101 0.000 2.303 22 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 22 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 22 G C -0.318 174.617 174.900 0.058 0.000 1.106 22 G CA 0.438 45.581 45.100 0.072 0.000 0.900 22 G HN 0.579 nan 8.290 nan 0.000 0.495 23 S N -2.078 113.661 115.700 0.065 0.000 2.672 23 S HA 0.857 5.327 4.470 0.000 0.000 0.271 23 S C -3.365 171.256 174.600 0.034 0.000 1.171 23 S CA -1.122 57.104 58.200 0.043 0.000 0.817 23 S CB 2.152 65.379 63.200 0.044 0.000 1.150 23 S HN 0.114 nan 8.310 nan 0.000 0.478 24 P HA 0.404 nan 4.420 nan 0.000 0.269 24 P C -1.068 176.214 177.300 -0.031 0.000 1.209 24 P CA -0.051 63.038 63.100 -0.019 0.000 0.776 24 P CB 0.355 32.042 31.700 -0.022 0.000 0.876 25 A N 4.300 127.052 122.820 -0.114 0.000 2.343 25 A HA 0.337 4.657 4.320 0.000 0.000 0.305 25 A C 0.137 177.639 177.584 -0.136 0.000 1.308 25 A CA -0.408 51.491 52.037 -0.230 0.000 0.949 25 A CB -0.823 17.824 19.000 -0.589 0.000 1.148 25 A HN 0.492 nan 8.150 nan 0.000 0.545 26 I N 2.146 122.719 120.570 0.005 0.000 2.474 26 I HA 0.099 4.269 4.170 0.000 0.000 0.287 26 I C 0.775 176.922 176.117 0.049 0.000 1.048 26 I CA 0.049 61.360 61.300 0.019 0.000 1.383 26 I CB 0.672 38.694 38.000 0.037 0.000 1.412 26 I HN 0.856 nan 8.210 nan 0.000 0.531 27 N N 2.742 121.447 118.700 0.008 0.000 2.747 27 N HA -0.154 4.586 4.740 0.000 0.000 0.249 27 N C -0.852 174.665 175.510 0.012 0.000 1.107 27 N CA 0.334 53.392 53.050 0.012 0.000 0.707 27 N CB -0.697 37.807 38.487 0.028 0.000 1.054 27 N HN 0.256 nan 8.380 nan 0.000 0.555 28 V N 0.329 120.210 119.914 -0.055 0.000 2.509 28 V HA 0.704 4.824 4.120 0.000 0.000 0.284 28 V C 0.714 176.741 176.094 -0.110 0.000 1.047 28 V CA -0.170 62.063 62.300 -0.112 0.000 0.952 28 V CB 1.408 33.051 31.823 -0.300 0.000 0.988 28 V HN 0.346 nan 8.190 nan 0.000 0.469 29 A N 5.151 127.896 122.820 -0.125 0.000 2.328 29 A HA 0.680 5.000 4.320 0.000 0.000 0.284 29 A C -0.507 176.914 177.584 -0.272 0.000 1.160 29 A CA -0.299 51.641 52.037 -0.163 0.000 0.818 29 A CB 1.177 20.079 19.000 -0.164 0.000 1.087 29 A HN 1.158 nan 8.150 nan 0.000 0.504 30 V N 4.630 124.413 119.914 -0.219 0.000 2.577 30 V HA 0.575 4.695 4.120 0.000 0.000 0.303 30 V C -1.493 174.587 176.094 -0.023 0.000 1.042 30 V CA -0.699 61.486 62.300 -0.192 0.000 0.872 30 V CB 1.506 33.271 31.823 -0.096 0.000 0.998 30 V HN 0.926 nan 8.190 nan 0.000 0.423 31 H N 5.035 124.104 119.070 -0.001 0.000 2.476 31 H HA 0.644 5.200 4.556 0.000 0.000 0.328 31 H C -0.385 174.958 175.328 0.024 0.000 1.073 31 H CA -0.503 55.526 56.048 -0.032 0.000 1.229 31 H CB 1.806 31.627 29.762 0.098 0.000 1.432 31 H HN 0.588 nan 8.280 nan 0.000 0.477 32 V N 5.069 125.040 119.914 0.094 0.000 2.435 32 V HA 0.352 4.472 4.120 0.000 0.000 0.290 32 V C -0.307 175.857 176.094 0.117 0.000 1.030 32 V CA -0.641 61.788 62.300 0.215 0.000 0.881 32 V CB 0.594 32.576 31.823 0.266 0.000 0.983 32 V HN 0.414 nan 8.190 nan 0.000 0.445 33 F N 2.678 122.705 119.950 0.128 0.000 2.556 33 F HA 0.743 5.270 4.527 0.000 0.000 0.327 33 F C 0.236 176.133 175.800 0.162 0.000 1.059 33 F CA -1.016 57.070 58.000 0.144 0.000 0.953 33 F CB 1.678 40.675 39.000 -0.004 0.000 1.227 33 F HN 0.316 nan 8.300 nan 0.000 0.478 34 R N 1.279 121.999 120.500 0.365 0.000 2.621 34 R HA 0.447 4.787 4.340 0.000 0.000 0.292 34 R C -1.229 175.195 176.300 0.207 0.000 0.969 34 R CA -1.066 55.053 56.100 0.032 0.000 0.887 34 R CB 1.488 31.692 30.300 -0.161 0.000 1.180 34 R HN 0.418 nan 8.270 nan 0.000 0.450 35 K N 2.018 122.492 120.400 0.123 0.000 2.412 35 K HA 0.231 4.551 4.320 0.000 0.000 0.284 35 K C -0.470 176.067 176.600 -0.104 0.000 1.046 35 K CA 0.173 56.409 56.287 -0.086 0.000 0.999 35 K CB 1.286 33.582 32.500 -0.341 0.000 0.941 35 K HN 0.624 nan 8.250 nan 0.000 0.474 36 A N 2.573 125.345 122.820 -0.080 0.000 2.282 36 A HA 0.662 4.982 4.320 0.000 0.000 0.319 36 A C 1.308 178.838 177.584 -0.090 0.000 1.121 36 A CA -0.024 51.980 52.037 -0.055 0.000 0.836 36 A CB 0.646 19.645 19.000 -0.001 0.000 1.146 36 A HN 0.728 nan 8.150 nan 0.000 0.494 37 A N 1.266 124.047 122.820 -0.065 0.000 1.771 37 A HA -0.337 3.983 4.320 0.000 0.000 0.290 37 A C 1.349 178.884 177.584 -0.081 0.000 3.024 37 A CA 2.554 54.553 52.037 -0.063 0.000 0.911 37 A CB -1.589 17.387 19.000 -0.041 0.000 0.802 37 A HN 1.140 nan 8.150 nan 0.000 0.514 38 D N -0.936 119.417 120.400 -0.077 0.000 2.826 38 D HA 0.130 4.770 4.640 0.000 0.000 0.247 38 D C -0.430 175.793 176.300 -0.128 0.000 1.238 38 D CA 0.843 54.792 54.000 -0.085 0.000 0.894 38 D CB -0.571 40.193 40.800 -0.061 0.000 1.100 38 D HN 0.496 nan 8.370 nan 0.000 0.453 39 D N -0.918 119.373 120.400 -0.181 0.000 3.006 39 D HA -0.162 4.478 4.640 0.000 0.000 0.208 39 D C -0.152 175.923 176.300 -0.374 0.000 1.116 39 D CA 1.191 55.025 54.000 -0.277 0.000 0.998 39 D CB -1.626 39.045 40.800 -0.216 0.000 1.124 39 D HN 0.343 nan 8.370 nan 0.000 0.413 40 T N -0.421 113.968 114.554 -0.275 0.000 2.909 40 T HA 0.386 4.736 4.350 0.000 0.000 0.286 40 T C 0.070 174.655 174.700 -0.192 0.000 1.002 40 T CA -0.400 61.563 62.100 -0.228 0.000 1.074 40 T CB 0.591 69.408 68.868 -0.085 0.000 0.984 40 T HN 0.049 nan 8.240 nan 0.000 0.495 41 W N 2.464 123.784 121.300 0.033 0.000 2.335 41 W HA 0.458 5.118 4.660 0.000 0.000 0.306 41 W C 0.344 176.973 176.519 0.183 0.000 1.216 41 W CA -0.799 56.603 57.345 0.096 0.000 1.237 41 W CB 0.397 29.921 29.460 0.107 0.000 1.243 41 W HN 0.417 nan 8.180 nan 0.000 0.493 42 E N 5.085 125.516 120.200 0.385 0.000 2.156 42 E HA 0.305 4.655 4.350 0.000 0.000 0.279 42 E C -2.221 174.526 176.600 0.244 0.000 0.965 42 E CA -2.596 53.957 56.400 0.254 0.000 0.789 42 E CB 0.671 30.462 29.700 0.151 0.000 1.098 42 E HN -0.002 nan 8.360 nan 0.000 0.397 43 P HA -0.060 nan 4.420 nan 0.000 0.261 43 P C -0.348 176.946 177.300 -0.010 0.000 1.183 43 P CA 0.317 63.301 63.100 -0.194 0.000 0.761 43 P CB 0.318 31.852 31.700 -0.277 0.000 0.785 44 F N 3.404 123.263 119.950 -0.151 0.000 2.619 44 F HA 0.569 5.096 4.527 0.000 0.000 0.281 44 F C 0.130 175.894 175.800 -0.059 0.000 1.065 44 F CA 0.450 58.441 58.000 -0.015 0.000 1.304 44 F CB 0.454 39.551 39.000 0.162 0.000 1.059 44 F HN 0.426 nan 8.300 nan 0.000 0.648 45 A N -0.463 122.343 122.820 -0.022 0.000 2.557 45 A HA 0.769 5.089 4.320 0.000 0.000 0.292 45 A C -1.089 176.446 177.584 -0.082 0.000 1.139 45 A CA -0.263 51.698 52.037 -0.127 0.000 0.665 45 A CB 1.038 19.988 19.000 -0.083 0.000 1.285 45 A HN 0.060 nan 8.150 nan 0.000 0.433 46 S N -1.890 113.778 115.700 -0.054 0.000 2.556 46 S HA 0.723 5.193 4.470 0.000 0.000 0.280 46 S C -0.391 174.217 174.600 0.013 0.000 1.141 46 S CA 0.132 58.343 58.200 0.019 0.000 0.883 46 S CB 1.671 64.858 63.200 -0.022 0.000 1.103 46 S HN 2.263 nan 8.310 nan 0.000 0.453 47 G N 2.007 110.829 108.800 0.037 0.000 2.606 47 G HA2 0.669 4.629 3.960 0.000 0.000 0.300 47 G HA3 0.669 4.629 3.960 0.000 0.000 0.300 47 G C -2.279 172.617 174.900 -0.007 0.000 1.360 47 G CA -0.592 44.510 45.100 0.003 0.000 0.783 47 G HN 0.522 nan 8.290 nan 0.000 0.484 48 K N 0.679 121.069 120.400 -0.016 0.000 2.482 48 K HA 0.505 4.826 4.320 0.000 0.000 0.251 48 K C -0.083 176.498 176.600 -0.032 0.000 0.936 48 K CA -0.598 55.671 56.287 -0.031 0.000 0.791 48 K CB 2.136 34.625 32.500 -0.018 0.000 1.213 48 K HN 0.843 nan 8.250 nan 0.000 0.428 49 T N -0.715 113.807 114.554 -0.053 0.000 2.856 49 T HA 0.143 4.493 4.350 0.000 0.000 0.306 49 T C 0.800 175.484 174.700 -0.027 0.000 1.062 49 T CA -0.344 61.728 62.100 -0.046 0.000 1.083 49 T CB 1.061 69.880 68.868 -0.081 0.000 0.984 49 T HN 0.293 nan 8.240 nan 0.000 0.542 50 S N -0.237 115.452 115.700 -0.018 0.000 2.632 50 S HA 0.153 4.623 4.470 0.000 0.000 0.267 50 S C 1.587 176.177 174.600 -0.016 0.000 1.193 50 S CA -0.398 57.795 58.200 -0.010 0.000 1.003 50 S CB 0.784 63.978 63.200 -0.010 0.000 1.073 50 S HN 0.979 nan 8.310 nan 0.000 0.553 51 E N 0.445 120.638 120.200 -0.011 0.000 2.268 51 E HA -0.110 4.240 4.350 0.000 0.000 0.195 51 E C 1.290 177.880 176.600 -0.017 0.000 0.995 51 E CA 1.348 57.742 56.400 -0.009 0.000 0.836 51 E CB -0.141 29.556 29.700 -0.005 0.000 0.763 51 E HN 0.519 nan 8.360 nan 0.000 0.491 52 S N -0.877 114.807 115.700 -0.025 0.000 2.603 52 S HA 0.246 4.716 4.470 0.000 0.000 0.220 52 S C 1.581 176.158 174.600 -0.038 0.000 0.967 52 S CA 0.253 58.434 58.200 -0.032 0.000 0.920 52 S CB 0.332 63.505 63.200 -0.044 0.000 0.773 52 S HN 0.550 nan 8.310 nan 0.000 0.529 53 G N 1.095 109.869 108.800 -0.043 0.000 2.179 53 G HA2 -0.243 3.718 3.960 0.000 0.000 0.260 53 G HA3 -0.243 3.718 3.960 0.000 0.000 0.260 53 G C -0.296 174.565 174.900 -0.064 0.000 0.977 53 G CA 0.205 45.268 45.100 -0.061 0.000 0.641 53 G HN 0.643 nan 8.290 nan 0.000 0.533 54 E N 1.225 121.395 120.200 -0.051 0.000 2.179 54 E HA 0.455 4.806 4.350 0.000 0.000 0.275 54 E C -2.867 173.719 176.600 -0.023 0.000 0.945 54 E CA -2.285 54.088 56.400 -0.045 0.000 0.792 54 E CB 2.077 31.742 29.700 -0.057 0.000 1.125 54 E HN 0.130 nan 8.360 nan 0.000 0.397 55 P HA 0.033 nan 4.420 nan 0.000 0.276 55 P C -0.744 176.609 177.300 0.089 0.000 1.243 55 P CA -0.004 63.106 63.100 0.017 0.000 0.768 55 P CB 0.346 32.046 31.700 -0.000 0.000 0.856 56 H N 3.199 122.248 119.070 -0.036 0.000 2.525 56 H HA 0.437 4.993 4.556 0.000 0.000 0.339 56 H C 0.998 176.304 175.328 -0.036 0.000 1.109 56 H CA 0.430 56.458 56.048 -0.033 0.000 1.352 56 H CB 0.223 29.969 29.762 -0.027 0.000 1.461 56 H HN 0.727 nan 8.280 nan 0.000 0.533 57 G N 4.954 113.898 108.800 0.241 0.000 2.354 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.278 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.278 57 G C 0.560 175.406 174.900 -0.090 0.000 0.953 57 G CA 0.478 45.465 45.100 -0.189 0.000 1.346 57 G HN 0.577 nan 8.290 nan 0.000 0.467 58 L N 0.847 122.058 121.223 -0.020 0.000 2.007 58 L HA 0.266 4.606 4.340 0.000 0.000 0.205 58 L C 1.893 178.718 176.870 -0.074 0.000 1.073 58 L CA 2.743 57.559 54.840 -0.041 0.000 0.744 58 L CB -0.332 41.714 42.059 -0.021 0.000 0.898 58 L HN 0.639 nan 8.230 nan 0.000 0.435 59 T N -2.603 111.924 114.554 -0.046 0.000 2.887 59 T HA 0.490 4.840 4.350 0.000 0.000 0.292 59 T C -0.545 174.170 174.700 0.024 0.000 1.087 59 T CA -0.732 61.360 62.100 -0.014 0.000 1.009 59 T CB 1.622 70.631 68.868 0.235 0.000 1.203 59 T HN -0.039 nan 8.240 nan 0.000 0.518 60 T N 1.136 115.732 114.554 0.071 0.000 2.795 60 T HA 0.307 4.657 4.350 0.000 0.000 0.282 60 T C 1.124 175.931 174.700 0.178 0.000 0.980 60 T CA -0.757 61.397 62.100 0.090 0.000 1.012 60 T CB 1.794 70.697 68.868 0.058 0.000 0.936 60 T HN 0.712 nan 8.240 nan 0.000 0.457 61 E N 1.872 122.164 120.200 0.155 0.000 2.333 61 E HA -0.210 4.140 4.350 0.000 0.000 0.200 61 E C 2.151 178.855 176.600 0.173 0.000 1.010 61 E CA 1.458 57.972 56.400 0.190 0.000 0.841 61 E CB 0.149 29.926 29.700 0.129 0.000 0.757 61 E HN 0.904 nan 8.360 nan 0.000 0.508 62 E N 0.789 121.073 120.200 0.140 0.000 2.250 62 E HA -0.103 4.247 4.350 0.000 0.000 0.192 62 E C 1.531 178.221 176.600 0.150 0.000 0.986 62 E CA 0.894 57.364 56.400 0.116 0.000 0.849 62 E CB -0.251 29.496 29.700 0.078 0.000 0.797 62 E HN 0.379 nan 8.360 nan 0.000 0.482 63 E N -1.562 118.761 120.200 0.204 0.000 2.431 63 E HA 0.059 4.409 4.350 0.000 0.000 0.200 63 E C -0.211 176.692 176.600 0.505 0.000 0.995 63 E CA -0.434 56.128 56.400 0.270 0.000 0.915 63 E CB 0.089 29.877 29.700 0.146 0.000 0.930 63 E HN 0.361 nan 8.360 nan 0.000 0.496 64 F N 2.713 122.832 119.950 0.283 0.000 2.619 64 F HA 0.214 4.741 4.527 0.000 0.000 0.350 64 F C -0.129 175.768 175.800 0.162 0.000 1.259 64 F CA -0.671 57.463 58.000 0.224 0.000 1.204 64 F CB -0.018 39.061 39.000 0.132 0.000 1.556 64 F HN -0.266 nan 8.300 nan 0.000 0.650 65 V N 5.041 125.051 119.914 0.160 0.000 3.403 65 V HA 0.295 4.415 4.120 0.000 0.000 0.305 65 V C 0.059 176.113 176.094 -0.067 0.000 1.060 65 V CA -0.707 61.613 62.300 0.033 0.000 1.053 65 V CB 1.014 32.909 31.823 0.121 0.000 1.198 65 V HN 0.544 nan 8.190 nan 0.000 0.447 66 E N 1.958 122.120 120.200 -0.064 0.000 2.398 66 E HA 0.552 4.902 4.350 0.000 0.000 0.263 66 E C 0.110 176.664 176.600 -0.076 0.000 1.046 66 E CA 0.315 56.670 56.400 -0.075 0.000 0.908 66 E CB 0.563 30.229 29.700 -0.057 0.000 0.963 66 E HN 1.137 nan 8.360 nan 0.000 0.431 67 G N 0.632 109.355 108.800 -0.128 0.000 2.320 67 G HA2 0.263 4.223 3.960 0.000 0.000 0.297 67 G HA3 0.263 4.223 3.960 0.000 0.000 0.297 67 G C -1.297 173.375 174.900 -0.379 0.000 1.344 67 G CA -1.072 43.854 45.100 -0.289 0.000 0.851 67 G HN 0.387 nan 8.290 nan 0.000 0.567 68 I N 1.462 121.784 120.570 -0.413 0.000 2.291 68 I HA 0.338 4.508 4.170 0.000 0.000 0.290 68 I C -0.534 175.323 176.117 -0.434 0.000 1.050 68 I CA -0.493 60.627 61.300 -0.300 0.000 1.245 68 I CB 0.551 38.500 38.000 -0.086 0.000 1.405 68 I HN 0.351 nan 8.210 nan 0.000 0.478 69 Y N 5.503 125.601 120.300 -0.337 0.000 2.403 69 Y HA 0.428 4.978 4.550 0.000 0.000 0.323 69 Y C 0.365 176.164 175.900 -0.168 0.000 1.226 69 Y CA -0.510 57.424 58.100 -0.277 0.000 1.235 69 Y CB 1.235 39.403 38.460 -0.488 0.000 1.248 69 Y HN 0.385 nan 8.280 nan 0.000 0.489 70 K N 2.089 122.495 120.400 0.010 0.000 2.579 70 K HA 0.532 4.852 4.320 0.000 0.000 0.250 70 K C -1.918 174.696 176.600 0.023 0.000 0.952 70 K CA -0.711 55.453 56.287 -0.204 0.000 0.857 70 K CB 1.401 33.343 32.500 -0.932 0.000 1.123 70 K HN 0.558 nan 8.250 nan 0.000 0.433 71 V N 2.779 122.749 119.914 0.094 0.000 2.394 71 V HA 0.513 4.633 4.120 0.000 0.000 0.282 71 V C -0.815 175.283 176.094 0.007 0.000 1.031 71 V CA -0.277 62.088 62.300 0.108 0.000 0.881 71 V CB 1.184 33.072 31.823 0.109 0.000 0.982 71 V HN 0.897 nan 8.190 nan 0.000 0.451 72 E N 5.942 126.165 120.200 0.039 0.000 2.176 72 E HA 0.652 5.002 4.350 0.000 0.000 0.267 72 E C -1.304 175.210 176.600 -0.144 0.000 0.893 72 E CA -0.845 55.484 56.400 -0.118 0.000 0.761 72 E CB 1.862 31.415 29.700 -0.245 0.000 1.133 72 E HN 0.726 nan 8.360 nan 0.000 0.409 73 I N 3.155 123.625 120.570 -0.167 0.000 2.336 73 I HA 0.139 4.309 4.170 0.000 0.000 0.292 73 I C -0.253 175.777 176.117 -0.146 0.000 0.991 73 I CA -0.681 60.512 61.300 -0.179 0.000 1.227 73 I CB 1.500 39.393 38.000 -0.178 0.000 1.366 73 I HN 0.601 nan 8.210 nan 0.000 0.466 74 D N 4.611 124.913 120.400 -0.164 0.000 2.483 74 D HA 0.043 4.683 4.640 0.000 0.000 0.220 74 D C 1.329 177.603 176.300 -0.043 0.000 1.173 74 D CA -0.018 53.933 54.000 -0.082 0.000 0.964 74 D CB 0.707 41.428 40.800 -0.132 0.000 1.046 74 D HN 0.711 nan 8.370 nan 0.000 0.517 75 T N 1.143 115.704 114.554 0.012 0.000 2.732 75 T HA -0.184 4.166 4.350 0.000 0.000 0.261 75 T C 1.864 176.649 174.700 0.141 0.000 1.040 75 T CA 1.144 63.285 62.100 0.069 0.000 1.145 75 T CB -0.135 68.843 68.868 0.184 0.000 0.866 75 T HN 0.300 nan 8.240 nan 0.000 0.427 76 K N 1.155 121.657 120.400 0.170 0.000 2.074 76 K HA -0.118 4.202 4.320 0.000 0.000 0.209 76 K C 2.484 179.152 176.600 0.113 0.000 1.048 76 K CA 1.864 58.255 56.287 0.174 0.000 0.926 76 K CB -0.581 31.983 32.500 0.107 0.000 0.713 76 K HN 0.359 nan 8.250 nan 0.000 0.444 77 S N -0.491 115.243 115.700 0.057 0.000 2.383 77 S HA -0.141 4.329 4.470 0.000 0.000 0.227 77 S C 1.573 176.150 174.600 -0.038 0.000 1.026 77 S CA 1.131 59.341 58.200 0.017 0.000 0.981 77 S CB -0.478 62.727 63.200 0.008 0.000 0.818 77 S HN 0.477 nan 8.310 nan 0.000 0.472 78 Y N 0.562 120.725 120.300 -0.228 0.000 2.200 78 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 78 Y C 1.749 177.335 175.900 -0.523 0.000 1.137 78 Y CA 1.413 59.255 58.100 -0.431 0.000 1.163 78 Y CB -0.318 37.808 38.460 -0.556 0.000 0.988 78 Y HN 0.293 nan 8.280 nan 0.000 0.518 79 W N 0.382 121.679 121.300 -0.006 0.000 2.476 79 W HA 0.014 4.674 4.660 0.000 0.000 0.281 79 W C 2.338 178.816 176.519 -0.068 0.000 1.230 79 W CA 0.603 57.916 57.345 -0.052 0.000 1.287 79 W CB -0.075 29.420 29.460 0.058 0.000 1.108 79 W HN -0.178 nan 8.180 nan 0.000 0.567 80 K N 0.334 120.810 120.400 0.127 0.000 2.097 80 K HA -0.070 4.250 4.320 0.000 0.000 0.205 80 K C 2.121 178.721 176.600 -0.000 0.000 1.050 80 K CA 1.270 57.600 56.287 0.072 0.000 0.938 80 K CB -0.397 32.139 32.500 0.060 0.000 0.718 80 K HN 0.058 nan 8.250 nan 0.000 0.442 81 A N 0.824 123.602 122.820 -0.071 0.000 2.248 81 A HA -0.048 4.272 4.320 0.000 0.000 0.210 81 A C 1.508 179.033 177.584 -0.099 0.000 1.174 81 A CA 0.945 52.929 52.037 -0.089 0.000 0.750 81 A CB -0.391 18.523 19.000 -0.143 0.000 0.780 81 A HN 0.221 nan 8.150 nan 0.000 0.478 82 L N -3.832 117.337 121.223 -0.091 0.000 2.766 82 L HA 0.559 4.899 4.340 0.000 0.000 0.242 82 L C 1.340 178.222 176.870 0.021 0.000 1.136 82 L CA 0.641 55.447 54.840 -0.058 0.000 0.933 82 L CB -0.030 41.971 42.059 -0.096 0.000 1.241 82 L HN 0.282 nan 8.230 nan 0.000 0.522 83 G N 0.746 109.569 108.800 0.039 0.000 2.218 83 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 83 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 83 G C -0.047 174.903 174.900 0.082 0.000 0.994 83 G CA 0.052 45.183 45.100 0.053 0.000 0.637 83 G HN 0.225 nan 8.290 nan 0.000 0.505 84 I N 1.769 122.420 120.570 0.136 0.000 2.385 84 I HA 0.754 4.924 4.170 0.000 0.000 0.294 84 I C 0.326 176.543 176.117 0.167 0.000 0.988 84 I CA -0.469 60.923 61.300 0.153 0.000 1.265 84 I CB 1.946 40.041 38.000 0.159 0.000 1.388 84 I HN 0.201 nan 8.210 nan 0.000 0.480 85 S N 8.919 124.689 115.700 0.116 0.000 2.474 85 S HA 0.598 5.068 4.470 0.000 0.000 0.320 85 S C -2.425 172.205 174.600 0.050 0.000 1.067 85 S CA -1.373 56.881 58.200 0.091 0.000 1.127 85 S CB 0.230 63.471 63.200 0.069 0.000 0.971 85 S HN 0.574 nan 8.310 nan 0.000 0.472 86 P HA 0.194 nan 4.420 nan 0.000 0.276 86 P C 0.382 177.485 177.300 -0.329 0.000 1.252 86 P CA -0.594 62.416 63.100 -0.149 0.000 0.802 86 P CB 0.579 32.347 31.700 0.114 0.000 1.035 87 F N 0.822 120.291 119.950 -0.801 0.000 2.149 87 F HA -0.013 4.514 4.527 0.000 0.000 0.294 87 F C 1.340 176.841 175.800 -0.498 0.000 1.095 87 F CA 1.048 58.546 58.000 -0.836 0.000 1.276 87 F CB -0.245 38.031 39.000 -1.207 0.000 1.023 87 F HN 0.247 nan 8.300 nan 0.000 0.480 88 H N 0.669 119.661 119.070 -0.130 0.000 2.487 88 H HA 0.152 4.708 4.556 0.000 0.000 0.333 88 H C 0.956 176.202 175.328 -0.136 0.000 1.114 88 H CA -0.424 55.540 56.048 -0.140 0.000 1.310 88 H CB 1.112 30.907 29.762 0.055 0.000 1.462 88 H HN 0.157 nan 8.280 nan 0.000 0.516 89 E N 1.284 121.416 120.200 -0.113 0.000 2.106 89 E HA -0.083 4.267 4.350 0.000 0.000 0.192 89 E C 0.732 177.298 176.600 -0.057 0.000 0.984 89 E CA 1.263 57.583 56.400 -0.133 0.000 0.806 89 E CB 0.254 29.797 29.700 -0.262 0.000 0.750 89 E HN 0.798 nan 8.360 nan 0.000 0.458 90 H N -3.827 115.266 119.070 0.038 0.000 2.838 90 H HA 0.571 5.127 4.556 0.000 0.000 0.269 90 H C -1.474 173.743 175.328 -0.184 0.000 1.463 90 H CA -0.631 55.385 56.048 -0.053 0.000 1.141 90 H CB 0.628 30.348 29.762 -0.070 0.000 1.821 90 H HN -0.060 nan 8.280 nan 0.000 0.544 91 A N 0.781 123.560 122.820 -0.068 0.000 2.330 91 A HA 0.524 4.844 4.320 0.000 0.000 0.327 91 A C -0.537 176.988 177.584 -0.099 0.000 1.155 91 A CA -0.569 51.189 52.037 -0.466 0.000 0.803 91 A CB 1.679 20.194 19.000 -0.808 0.000 1.208 91 A HN 0.601 nan 8.150 nan 0.000 0.477 92 E N 1.221 121.409 120.200 -0.020 0.000 2.293 92 E HA 0.557 4.907 4.350 0.000 0.000 0.270 92 E C -1.724 174.885 176.600 0.014 0.000 0.879 92 E CA -0.574 55.811 56.400 -0.026 0.000 0.756 92 E CB 2.347 32.057 29.700 0.017 0.000 1.208 92 E HN 0.394 nan 8.360 nan 0.000 0.428 93 V N 3.833 123.756 119.914 0.015 0.000 2.350 93 V HA 0.271 4.391 4.120 0.000 0.000 0.285 93 V C -0.377 175.809 176.094 0.153 0.000 1.014 93 V CA -0.752 61.589 62.300 0.070 0.000 0.831 93 V CB 1.491 33.325 31.823 0.019 0.000 1.000 93 V HN 0.409 nan 8.190 nan 0.000 0.433 94 V N 7.130 127.146 119.914 0.170 0.000 2.350 94 V HA 0.664 4.784 4.120 0.000 0.000 0.276 94 V C -0.354 175.944 176.094 0.339 0.000 1.028 94 V CA -0.345 62.074 62.300 0.198 0.000 0.860 94 V CB 0.852 32.755 31.823 0.132 0.000 0.990 94 V HN 0.796 nan 8.190 nan 0.000 0.453 95 F N 1.698 121.678 119.950 0.051 0.000 2.686 95 F HA 0.725 5.252 4.527 0.000 0.000 0.311 95 F C -0.450 175.380 175.800 0.050 0.000 1.128 95 F CA -1.103 56.916 58.000 0.032 0.000 0.946 95 F CB 1.358 40.348 39.000 -0.017 0.000 1.336 95 F HN 0.178 nan 8.300 nan 0.000 0.457 96 T N 2.403 116.883 114.554 -0.124 0.000 2.743 96 T HA 0.725 5.075 4.350 0.000 0.000 0.293 96 T C -0.188 174.411 174.700 -0.167 0.000 0.945 96 T CA -0.036 61.971 62.100 -0.155 0.000 1.030 96 T CB 0.658 69.510 68.868 -0.025 0.000 0.912 96 T HN 0.910 nan 8.240 nan 0.000 0.483 97 A N 3.697 126.389 122.820 -0.214 0.000 2.337 97 A HA 0.676 4.996 4.320 0.000 0.000 0.329 97 A C 0.756 178.311 177.584 -0.048 0.000 1.146 97 A CA -0.739 51.209 52.037 -0.148 0.000 0.800 97 A CB 0.341 19.180 19.000 -0.268 0.000 1.220 97 A HN 0.777 nan 8.150 nan 0.000 0.472 98 N N 0.484 119.260 118.700 0.126 0.000 2.708 98 N HA -0.190 4.550 4.740 0.000 0.000 0.251 98 N C 0.684 176.202 175.510 0.014 0.000 1.123 98 N CA 1.431 54.503 53.050 0.036 0.000 0.739 98 N CB -0.642 37.738 38.487 -0.179 0.000 1.113 98 N HN 0.918 nan 8.380 nan 0.000 0.561 99 D N -1.468 118.954 120.400 0.037 0.000 2.149 99 D HA -0.004 4.636 4.640 0.000 0.000 0.201 99 D C 0.930 177.243 176.300 0.021 0.000 0.972 99 D CA 0.784 54.792 54.000 0.014 0.000 0.835 99 D CB -0.463 40.342 40.800 0.009 0.000 0.966 99 D HN 0.104 nan 8.370 nan 0.000 0.476 100 S N -0.284 115.440 115.700 0.040 0.000 2.743 100 S HA 0.472 4.942 4.470 0.000 0.000 0.230 100 S C 0.615 175.227 174.600 0.020 0.000 0.950 100 S CA 0.335 58.553 58.200 0.029 0.000 0.976 100 S CB -0.220 63.003 63.200 0.039 0.000 0.779 100 S HN 0.805 nan 8.310 nan 0.000 0.487 101 G N 1.994 110.803 108.800 0.014 0.000 2.515 101 G HA2 -0.032 3.928 3.960 0.000 0.000 0.686 101 G HA3 -0.032 3.928 3.960 0.000 0.000 0.686 101 G C -3.596 171.304 174.900 -0.001 0.000 1.274 101 G CA -1.394 43.708 45.100 0.003 0.000 0.874 101 G HN 0.039 nan 8.290 nan 0.000 0.631 102 P HA 0.469 nan 4.420 nan 0.000 0.271 102 P C -0.059 177.219 177.300 -0.037 0.000 1.220 102 P CA 0.090 63.178 63.100 -0.020 0.000 0.768 102 P CB 0.615 32.312 31.700 -0.006 0.000 0.848 103 R N 1.984 122.435 120.500 -0.082 0.000 2.855 103 R HA 0.641 4.981 4.340 0.000 0.000 0.266 103 R C -0.468 175.685 176.300 -0.246 0.000 1.034 103 R CA -1.137 54.834 56.100 -0.214 0.000 0.944 103 R CB 1.437 31.521 30.300 -0.361 0.000 1.219 103 R HN 0.207 nan 8.270 nan 0.000 0.474 104 R N 1.412 121.751 120.500 -0.268 0.000 2.265 104 R HA 0.318 4.658 4.340 0.000 0.000 0.328 104 R C -1.169 174.979 176.300 -0.253 0.000 0.969 104 R CA -0.543 55.477 56.100 -0.133 0.000 0.832 104 R CB 0.513 30.772 30.300 -0.068 0.000 1.139 104 R HN 0.529 nan 8.270 nan 0.000 0.457 105 Y N 0.370 120.753 120.300 0.139 0.000 2.342 105 Y HA 0.339 4.889 4.550 0.000 0.000 0.334 105 Y C 0.695 176.584 175.900 -0.017 0.000 1.067 105 Y CA -0.275 57.865 58.100 0.066 0.000 1.128 105 Y CB 1.920 40.458 38.460 0.129 0.000 1.200 105 Y HN 0.309 nan 8.280 nan 0.000 0.464 106 T N 5.064 119.673 114.554 0.092 0.000 2.792 106 T HA 0.587 4.937 4.350 0.000 0.000 0.280 106 T C -0.547 174.139 174.700 -0.023 0.000 0.990 106 T CA -0.503 61.608 62.100 0.018 0.000 0.960 106 T CB 0.525 69.391 68.868 -0.003 0.000 0.939 106 T HN 0.344 nan 8.240 nan 0.000 0.439 107 I N 2.778 123.313 120.570 -0.059 0.000 2.378 107 I HA 0.610 4.780 4.170 0.000 0.000 0.291 107 I C 0.134 176.215 176.117 -0.060 0.000 0.992 107 I CA -0.688 60.555 61.300 -0.095 0.000 1.154 107 I CB 1.480 39.387 38.000 -0.155 0.000 1.315 107 I HN 0.683 nan 8.210 nan 0.000 0.448 108 A N 5.431 128.224 122.820 -0.045 0.000 2.288 108 A HA 0.903 5.224 4.320 0.000 0.000 0.320 108 A C -0.454 177.121 177.584 -0.015 0.000 1.217 108 A CA -0.475 51.545 52.037 -0.029 0.000 0.840 108 A CB 0.984 19.974 19.000 -0.017 0.000 1.179 108 A HN 0.751 nan 8.150 nan 0.000 0.504 109 A N 2.097 124.907 122.820 -0.016 0.000 2.343 109 A HA 0.688 5.008 4.320 0.000 0.000 0.316 109 A C -1.088 176.514 177.584 0.029 0.000 1.104 109 A CA -0.440 51.606 52.037 0.014 0.000 0.768 109 A CB 0.961 19.942 19.000 -0.031 0.000 1.213 109 A HN 1.291 nan 8.150 nan 0.000 0.456 110 L N 3.480 124.754 121.223 0.085 0.000 2.298 110 L HA 0.598 4.938 4.340 0.000 0.000 0.284 110 L C -0.942 176.031 176.870 0.172 0.000 1.013 110 L CA -0.161 54.738 54.840 0.098 0.000 0.824 110 L CB 0.871 42.982 42.059 0.086 0.000 1.221 110 L HN 0.650 nan 8.230 nan 0.000 0.418 111 L N 3.991 125.342 121.223 0.213 0.000 2.343 111 L HA 0.768 5.108 4.340 0.000 0.000 0.275 111 L C -0.083 177.042 176.870 0.424 0.000 1.056 111 L CA -0.448 54.623 54.840 0.384 0.000 0.804 111 L CB 1.597 43.957 42.059 0.501 0.000 1.203 111 L HN 0.664 nan 8.230 nan 0.000 0.440 112 S N 0.324 116.189 115.700 0.275 0.000 2.596 112 S HA 0.383 4.853 4.470 0.000 0.000 0.270 112 S C -2.294 172.060 174.600 -0.410 0.000 1.155 112 S CA -0.923 57.217 58.200 -0.101 0.000 0.827 112 S CB 2.014 65.189 63.200 -0.040 0.000 1.130 112 S HN 0.306 nan 8.310 nan 0.000 0.467 113 P HA -0.152 nan 4.420 nan 0.000 0.216 113 P C 0.318 177.526 177.300 -0.153 0.000 1.167 113 P CA 1.739 64.449 63.100 -0.650 0.000 0.914 113 P CB -0.037 31.499 31.700 -0.273 0.000 0.793 114 Y N -1.530 118.682 120.300 -0.147 0.000 2.524 114 Y HA 0.326 4.876 4.550 0.000 0.000 0.266 114 Y C 1.064 176.986 175.900 0.036 0.000 1.180 114 Y CA -0.161 57.893 58.100 -0.075 0.000 1.244 114 Y CB -0.112 38.237 38.460 -0.186 0.000 1.125 114 Y HN -0.056 nan 8.280 nan 0.000 0.524 115 S N -0.341 115.519 115.700 0.267 0.000 2.596 115 S HA 0.738 5.208 4.470 0.000 0.000 0.270 115 S C -1.543 173.233 174.600 0.294 0.000 1.155 115 S CA -0.619 57.725 58.200 0.240 0.000 0.827 115 S CB 1.965 65.213 63.200 0.081 0.000 1.130 115 S HN 0.199 nan 8.310 nan 0.000 0.467 116 Y N -0.963 119.389 120.300 0.088 0.000 2.565 116 Y HA 0.796 5.346 4.550 0.000 0.000 0.330 116 Y C -1.474 174.429 175.900 0.004 0.000 1.150 116 Y CA -0.847 57.274 58.100 0.035 0.000 1.055 116 Y CB 0.969 39.424 38.460 -0.009 0.000 1.337 116 Y HN 0.718 nan 8.280 nan 0.000 0.457 117 S N 1.844 117.628 115.700 0.141 0.000 2.513 117 S HA 0.831 5.301 4.470 0.000 0.000 0.299 117 S C -1.007 173.673 174.600 0.134 0.000 1.087 117 S CA -0.664 57.572 58.200 0.059 0.000 1.012 117 S CB 1.785 65.012 63.200 0.045 0.000 1.044 117 S HN 0.855 nan 8.310 nan 0.000 0.485 118 T N -0.159 114.450 114.554 0.092 0.000 2.876 118 T HA 0.772 5.122 4.350 0.000 0.000 0.289 118 T C -0.729 173.981 174.700 0.017 0.000 1.014 118 T CA -0.760 61.380 62.100 0.066 0.000 0.986 118 T CB 1.644 70.551 68.868 0.064 0.000 1.021 118 T HN 0.413 nan 8.240 nan 0.000 0.458 119 T N 1.623 116.173 114.554 -0.005 0.000 2.916 119 T HA 0.743 5.093 4.350 0.000 0.000 0.298 119 T C -0.608 174.071 174.700 -0.035 0.000 1.031 119 T CA -0.657 61.436 62.100 -0.012 0.000 0.993 119 T CB 1.575 70.440 68.868 -0.005 0.000 1.045 119 T HN 1.055 nan 8.240 nan 0.000 0.454 120 A N 2.269 125.066 122.820 -0.038 0.000 2.325 120 A HA 0.845 5.165 4.320 0.000 0.000 0.333 120 A C -0.752 176.833 177.584 0.001 0.000 1.155 120 A CA -0.623 51.388 52.037 -0.044 0.000 0.814 120 A CB 1.035 19.998 19.000 -0.061 0.000 1.206 120 A HN 0.661 nan 8.150 nan 0.000 0.482 121 V N 3.046 122.968 119.914 0.013 0.000 2.409 121 V HA 0.360 4.480 4.120 0.000 0.000 0.290 121 V C -0.451 175.652 176.094 0.016 0.000 1.017 121 V CA -0.422 61.885 62.300 0.012 0.000 0.841 121 V CB 1.289 33.111 31.823 -0.002 0.000 1.003 121 V HN 0.671 nan 8.190 nan 0.000 0.426 122 V N 4.078 123.999 119.914 0.011 0.000 2.532 122 V HA 0.675 4.795 4.120 0.000 0.000 0.295 122 V C 0.271 176.312 176.094 -0.087 0.000 1.041 122 V CA -0.122 62.144 62.300 -0.057 0.000 0.926 122 V CB 2.073 33.900 31.823 0.007 0.000 0.992 122 V HN 0.892 nan 8.190 nan 0.000 0.457 123 T N 3.282 117.741 114.554 -0.158 0.000 2.912 123 T HA 0.347 4.697 4.350 0.000 0.000 0.299 123 T C -0.527 174.103 174.700 -0.117 0.000 1.052 123 T CA -0.550 61.490 62.100 -0.100 0.000 0.996 123 T CB 1.601 70.431 68.868 -0.063 0.000 1.070 123 T HN 0.604 nan 8.240 nan 0.000 0.465 124 N N 2.450 121.107 118.700 -0.071 0.000 2.530 124 N HA 0.536 5.276 4.740 0.000 0.000 0.277 124 N C -1.847 173.642 175.510 -0.036 0.000 1.168 124 N CA -1.199 51.821 53.050 -0.050 0.000 0.979 124 N CB 0.353 38.822 38.487 -0.030 0.000 1.141 124 N HN 0.403 nan 8.380 nan 0.000 0.459 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 125 P CB 0.000 31.694 31.700 -0.011 0.000 0.726