REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dk2_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPHSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.015 174.990 0.041 0.000 1.270 10 C CA 0.000 59.034 59.018 0.027 0.000 1.963 10 C CB 0.000 27.762 27.740 0.036 0.000 2.134 11 P HA 0.187 nan 4.420 nan 0.000 0.240 11 P C -0.115 177.227 177.300 0.070 0.000 1.190 11 P CA 0.427 63.608 63.100 0.137 0.000 0.781 11 P CB 0.303 32.178 31.700 0.293 0.000 0.931 12 L N -0.423 120.719 121.223 -0.134 0.000 2.476 12 L HA 0.613 4.954 4.340 0.003 0.000 0.269 12 L C -1.232 175.571 176.870 -0.111 0.000 0.965 12 L CA -0.633 54.088 54.840 -0.199 0.000 0.845 12 L CB 2.060 43.711 42.059 -0.679 0.000 1.259 12 L HN -0.239 nan 8.230 nan 0.000 0.403 13 M N 4.781 124.352 119.600 -0.049 0.000 2.550 13 M HA 0.718 5.200 4.480 0.003 0.000 0.292 13 M C -1.876 174.368 176.300 -0.093 0.000 1.221 13 M CA -0.670 54.584 55.300 -0.078 0.000 0.873 13 M CB 2.485 35.066 32.600 -0.032 0.000 1.727 13 M HN 0.416 nan 8.290 nan 0.000 0.459 14 V N 3.027 122.850 119.914 -0.151 0.000 2.656 14 V HA 0.579 4.701 4.120 0.003 0.000 0.307 14 V C -0.796 175.202 176.094 -0.160 0.000 1.051 14 V CA -0.831 61.393 62.300 -0.127 0.000 0.893 14 V CB 2.129 33.883 31.823 -0.115 0.000 0.999 14 V HN 0.810 nan 8.190 nan 0.000 0.426 15 K N 3.114 123.445 120.400 -0.116 0.000 2.471 15 K HA 0.794 5.116 4.320 0.003 0.000 0.252 15 K C -1.939 174.605 176.600 -0.094 0.000 0.938 15 K CA -0.450 55.770 56.287 -0.112 0.000 0.796 15 K CB 2.320 34.770 32.500 -0.083 0.000 1.161 15 K HN 0.494 nan 8.250 nan 0.000 0.425 16 V N 5.485 125.328 119.914 -0.119 0.000 2.540 16 V HA 0.519 4.641 4.120 0.003 0.000 0.302 16 V C -0.548 175.471 176.094 -0.124 0.000 1.035 16 V CA -0.886 61.334 62.300 -0.134 0.000 0.873 16 V CB 1.604 33.297 31.823 -0.218 0.000 0.992 16 V HN 0.678 nan 8.190 nan 0.000 0.428 17 L N 3.004 124.180 121.223 -0.079 0.000 2.362 17 L HA 0.602 4.943 4.340 0.003 0.000 0.271 17 L C -0.719 176.150 176.870 -0.002 0.000 1.002 17 L CA -0.615 54.202 54.840 -0.038 0.000 0.818 17 L CB 2.252 44.316 42.059 0.008 0.000 1.298 17 L HN 0.550 nan 8.230 nan 0.000 0.420 18 D N 1.673 122.095 120.400 0.037 0.000 2.347 18 D HA 0.312 4.954 4.640 0.003 0.000 0.235 18 D C 0.483 176.917 176.300 0.224 0.000 1.149 18 D CA -0.218 53.889 54.000 0.178 0.000 0.850 18 D CB 2.141 43.067 40.800 0.210 0.000 1.061 18 D HN 0.620 nan 8.370 nan 0.000 0.487 19 A N 3.307 126.295 122.820 0.280 0.000 2.208 19 A HA 0.061 4.383 4.320 0.003 0.000 0.209 19 A C 1.738 179.437 177.584 0.192 0.000 1.161 19 A CA 0.316 52.472 52.037 0.199 0.000 0.782 19 A CB 0.240 19.349 19.000 0.182 0.000 0.816 19 A HN 0.482 nan 8.150 nan 0.000 0.477 20 V N -1.019 119.059 119.914 0.275 0.000 2.672 20 V HA 0.003 4.125 4.120 0.003 0.000 0.242 20 V C 2.314 178.517 176.094 0.181 0.000 1.059 20 V CA 1.412 63.843 62.300 0.218 0.000 1.081 20 V CB -0.416 31.571 31.823 0.273 0.000 0.752 20 V HN 0.480 nan 8.190 nan 0.000 0.472 21 R N 0.160 120.786 120.500 0.209 0.000 2.254 21 R HA 0.291 4.632 4.340 0.003 0.000 0.195 21 R C 1.330 177.694 176.300 0.107 0.000 0.957 21 R CA 0.653 56.841 56.100 0.147 0.000 1.024 21 R CB 0.286 30.679 30.300 0.154 0.000 0.952 21 R HN 0.528 nan 8.270 nan 0.000 0.484 22 G N 1.688 110.555 108.800 0.111 0.000 2.324 22 G HA2 -0.273 3.689 3.960 0.003 0.000 0.292 22 G HA3 -0.273 3.689 3.960 0.003 0.000 0.292 22 G C -0.266 174.672 174.900 0.063 0.000 1.079 22 G CA 0.505 45.652 45.100 0.079 0.000 1.026 22 G HN 0.438 nan 8.290 nan 0.000 0.506 23 S N -1.346 114.393 115.700 0.066 0.000 2.615 23 S HA 0.870 5.342 4.470 0.003 0.000 0.269 23 S C -2.995 171.618 174.600 0.022 0.000 1.161 23 S CA -1.048 57.178 58.200 0.044 0.000 0.817 23 S CB 2.875 66.106 63.200 0.050 0.000 1.131 23 S HN 0.275 nan 8.310 nan 0.000 0.467 24 P HA 0.270 nan 4.420 nan 0.000 0.266 24 P C -0.719 176.541 177.300 -0.067 0.000 1.193 24 P CA 0.099 63.177 63.100 -0.037 0.000 0.770 24 P CB 0.103 31.784 31.700 -0.032 0.000 0.836 25 A N 4.381 127.099 122.820 -0.170 0.000 2.279 25 A HA 0.466 4.788 4.320 0.003 0.000 0.306 25 A C 0.286 177.731 177.584 -0.231 0.000 1.300 25 A CA -0.644 51.193 52.037 -0.334 0.000 0.925 25 A CB -0.544 17.994 19.000 -0.769 0.000 1.152 25 A HN 0.448 nan 8.150 nan 0.000 0.544 26 I N 1.753 122.262 120.570 -0.102 0.000 2.428 26 I HA 0.225 4.397 4.170 0.003 0.000 0.296 26 I C 0.550 176.644 176.117 -0.038 0.000 0.985 26 I CA -0.404 60.861 61.300 -0.058 0.000 1.260 26 I CB 1.063 39.055 38.000 -0.014 0.000 1.389 26 I HN 0.918 nan 8.210 nan 0.000 0.484 27 N N 2.043 120.710 118.700 -0.054 0.000 2.780 27 N HA -0.137 4.605 4.740 0.003 0.000 0.248 27 N C -0.850 174.631 175.510 -0.048 0.000 1.102 27 N CA -0.108 52.917 53.050 -0.041 0.000 0.697 27 N CB -0.571 37.910 38.487 -0.010 0.000 1.028 27 N HN 0.217 nan 8.380 nan 0.000 0.554 28 V N 0.844 120.696 119.914 -0.104 0.000 2.465 28 V HA 0.594 4.715 4.120 0.003 0.000 0.279 28 V C 0.814 176.846 176.094 -0.103 0.000 1.045 28 V CA -0.362 61.862 62.300 -0.127 0.000 0.938 28 V CB 1.462 33.132 31.823 -0.256 0.000 0.986 28 V HN 0.305 nan 8.190 nan 0.000 0.467 29 A N 5.351 128.136 122.820 -0.058 0.000 2.401 29 A HA 0.649 4.971 4.320 0.003 0.000 0.259 29 A C -0.448 177.102 177.584 -0.056 0.000 1.103 29 A CA -0.226 51.780 52.037 -0.051 0.000 0.789 29 A CB 0.474 19.507 19.000 0.055 0.000 1.035 29 A HN 0.717 nan 8.150 nan 0.000 0.491 30 V N 4.664 124.480 119.914 -0.164 0.000 2.577 30 V HA 0.367 4.489 4.120 0.003 0.000 0.303 30 V C -0.624 175.270 176.094 -0.333 0.000 1.042 30 V CA -0.569 61.640 62.300 -0.152 0.000 0.872 30 V CB 1.540 33.270 31.823 -0.156 0.000 0.998 30 V HN 0.958 nan 8.190 nan 0.000 0.423 31 H N 3.072 122.021 119.070 -0.202 0.000 2.505 31 H HA 0.612 5.170 4.556 0.003 0.000 0.338 31 H C -1.050 174.003 175.328 -0.458 0.000 1.057 31 H CA -0.578 55.247 56.048 -0.372 0.000 1.202 31 H CB 2.557 32.086 29.762 -0.389 0.000 1.466 31 H HN 0.416 nan 8.280 nan 0.000 0.499 32 V N 4.780 124.447 119.914 -0.412 0.000 2.483 32 V HA 0.364 4.486 4.120 0.003 0.000 0.295 32 V C -0.471 175.405 176.094 -0.363 0.000 1.035 32 V CA -0.527 61.641 62.300 -0.221 0.000 0.896 32 V CB 0.817 32.673 31.823 0.055 0.000 0.986 32 V HN 0.505 nan 8.190 nan 0.000 0.447 33 F N 2.861 122.903 119.950 0.152 0.000 2.599 33 F HA 0.742 5.271 4.527 0.003 0.000 0.311 33 F C 0.095 176.011 175.800 0.194 0.000 1.076 33 F CA -0.967 57.148 58.000 0.192 0.000 0.937 33 F CB 1.969 41.017 39.000 0.079 0.000 1.282 33 F HN 0.466 nan 8.300 nan 0.000 0.460 34 R N 1.493 122.230 120.500 0.395 0.000 2.534 34 R HA 0.519 4.861 4.340 0.003 0.000 0.301 34 R C -1.245 175.114 176.300 0.098 0.000 0.961 34 R CA -1.009 55.079 56.100 -0.019 0.000 0.871 34 R CB 1.875 31.949 30.300 -0.378 0.000 1.170 34 R HN 0.657 nan 8.270 nan 0.000 0.446 35 K N 2.863 123.167 120.400 -0.161 0.000 2.419 35 K HA 0.124 4.446 4.320 0.003 0.000 0.282 35 K C -0.239 176.141 176.600 -0.366 0.000 1.056 35 K CA 0.240 56.148 56.287 -0.632 0.000 1.035 35 K CB 0.505 32.536 32.500 -0.782 0.000 0.921 35 K HN 0.709 nan 8.250 nan 0.000 0.472 36 A N 4.041 126.678 122.820 -0.305 0.000 2.406 36 A HA 0.352 4.674 4.320 0.003 0.000 0.243 36 A C 1.338 178.812 177.584 -0.184 0.000 1.082 36 A CA 0.414 52.344 52.037 -0.178 0.000 0.786 36 A CB 0.300 19.226 19.000 -0.125 0.000 1.029 36 A HN 0.978 nan 8.150 nan 0.000 0.495 37 A N 1.053 123.800 122.820 -0.121 0.000 1.917 37 A HA -0.189 4.133 4.320 0.003 0.000 0.219 37 A C 1.331 178.848 177.584 -0.111 0.000 1.182 37 A CA 2.179 54.152 52.037 -0.106 0.000 0.633 37 A CB -0.970 17.988 19.000 -0.069 0.000 0.819 37 A HN 0.984 nan 8.150 nan 0.000 0.448 38 D N -1.947 118.392 120.400 -0.102 0.000 2.332 38 D HA 0.168 4.810 4.640 0.003 0.000 0.244 38 D C 0.049 176.268 176.300 -0.134 0.000 1.136 38 D CA 0.601 54.543 54.000 -0.097 0.000 0.884 38 D CB -0.332 40.426 40.800 -0.070 0.000 0.906 38 D HN 0.340 nan 8.370 nan 0.000 0.520 39 D N -0.907 119.379 120.400 -0.190 0.000 2.981 39 D HA -0.172 4.470 4.640 0.003 0.000 0.223 39 D C -0.417 175.677 176.300 -0.344 0.000 1.151 39 D CA 1.502 55.341 54.000 -0.268 0.000 0.827 39 D CB -1.250 39.431 40.800 -0.198 0.000 1.101 39 D HN 0.588 nan 8.370 nan 0.000 0.426 40 T N -4.047 110.314 114.554 -0.322 0.000 2.927 40 T HA 0.678 5.030 4.350 0.003 0.000 0.286 40 T C -0.230 174.251 174.700 -0.366 0.000 1.040 40 T CA -0.873 61.036 62.100 -0.318 0.000 1.010 40 T CB 1.067 69.859 68.868 -0.126 0.000 1.177 40 T HN 0.171 nan 8.240 nan 0.000 0.546 41 W N 0.997 122.244 121.300 -0.088 0.000 2.316 41 W HA 0.517 5.178 4.660 0.002 0.000 0.308 41 W C 0.351 176.882 176.519 0.020 0.000 1.106 41 W CA -0.592 56.706 57.345 -0.080 0.000 1.262 41 W CB 0.710 30.026 29.460 -0.241 0.000 1.233 41 W HN 0.683 nan 8.180 nan 0.000 0.447 42 E N 4.556 124.962 120.200 0.342 0.000 2.200 42 E HA 0.220 4.572 4.350 0.003 0.000 0.283 42 E C -2.151 174.747 176.600 0.497 0.000 1.015 42 E CA -2.057 54.537 56.400 0.325 0.000 0.819 42 E CB 1.025 30.848 29.700 0.205 0.000 1.081 42 E HN -0.041 nan 8.360 nan 0.000 0.397 43 P HA -0.077 nan 4.420 nan 0.000 0.262 43 P C -0.786 176.658 177.300 0.240 0.000 1.199 43 P CA 0.468 63.777 63.100 0.348 0.000 0.763 43 P CB 0.294 32.144 31.700 0.250 0.000 0.790 44 F N 4.038 123.992 119.950 0.007 0.000 2.553 44 F HA 0.563 5.093 4.527 0.004 0.000 0.282 44 F C 0.475 176.263 175.800 -0.021 0.000 1.089 44 F CA 0.639 58.672 58.000 0.055 0.000 1.411 44 F CB 0.465 39.569 39.000 0.172 0.000 1.125 44 F HN 0.394 nan 8.300 nan 0.000 0.610 45 A N -0.616 122.135 122.820 -0.114 0.000 2.489 45 A HA 0.598 4.920 4.320 0.003 0.000 0.293 45 A C -1.011 176.436 177.584 -0.229 0.000 1.004 45 A CA -0.023 51.886 52.037 -0.213 0.000 0.626 45 A CB 0.160 19.024 19.000 -0.226 0.000 1.345 45 A HN 0.688 nan 8.150 nan 0.000 0.447 46 S N -1.153 114.398 115.700 -0.248 0.000 2.627 46 S HA 0.939 5.411 4.470 0.003 0.000 0.268 46 S C -0.259 174.177 174.600 -0.273 0.000 1.130 46 S CA 0.468 58.464 58.200 -0.341 0.000 0.819 46 S CB 0.724 63.611 63.200 -0.521 0.000 1.100 46 S HN 2.870 nan 8.310 nan 0.000 0.465 47 G N 0.374 108.998 108.800 -0.294 0.000 2.340 47 G HA2 0.553 4.515 3.960 0.003 0.000 0.299 47 G HA3 0.553 4.515 3.960 0.003 0.000 0.299 47 G C -2.346 172.435 174.900 -0.198 0.000 1.291 47 G CA -0.881 44.093 45.100 -0.209 0.000 0.841 47 G HN 0.730 nan 8.290 nan 0.000 0.500 48 K N 0.370 120.685 120.400 -0.143 0.000 2.316 48 K HA 0.623 4.945 4.320 0.003 0.000 0.251 48 K C 0.121 176.652 176.600 -0.115 0.000 0.934 48 K CA -0.601 55.615 56.287 -0.119 0.000 0.802 48 K CB 1.963 34.412 32.500 -0.085 0.000 1.171 48 K HN 0.774 nan 8.250 nan 0.000 0.426 49 T N -0.756 113.724 114.554 -0.123 0.000 2.900 49 T HA 0.099 4.451 4.350 0.003 0.000 0.307 49 T C 0.744 175.389 174.700 -0.093 0.000 1.065 49 T CA -0.794 61.229 62.100 -0.128 0.000 1.105 49 T CB 0.884 69.660 68.868 -0.153 0.000 0.979 49 T HN 0.572 nan 8.240 nan 0.000 0.544 50 S N 0.811 116.461 115.700 -0.083 0.000 2.686 50 S HA 0.259 4.731 4.470 0.003 0.000 0.270 50 S C 1.076 175.651 174.600 -0.041 0.000 1.194 50 S CA -0.908 57.264 58.200 -0.046 0.000 0.990 50 S CB 0.481 63.671 63.200 -0.018 0.000 1.029 50 S HN 0.778 nan 8.310 nan 0.000 0.560 51 E N 0.521 120.707 120.200 -0.022 0.000 2.267 51 E HA -0.121 4.231 4.350 0.003 0.000 0.197 51 E C 1.442 178.031 176.600 -0.017 0.000 0.998 51 E CA 1.323 57.713 56.400 -0.016 0.000 0.830 51 E CB -0.235 29.461 29.700 -0.006 0.000 0.751 51 E HN 0.767 nan 8.360 nan 0.000 0.491 52 S N -1.131 114.559 115.700 -0.016 0.000 2.605 52 S HA 0.215 4.687 4.470 0.003 0.000 0.217 52 S C 1.359 175.935 174.600 -0.041 0.000 0.958 52 S CA 0.198 58.390 58.200 -0.014 0.000 0.919 52 S CB 0.598 63.804 63.200 0.010 0.000 0.780 52 S HN 0.292 nan 8.310 nan 0.000 0.507 53 G N 0.905 109.666 108.800 -0.065 0.000 2.225 53 G HA2 -0.252 3.710 3.960 0.003 0.000 0.267 53 G HA3 -0.252 3.710 3.960 0.003 0.000 0.267 53 G C -0.305 174.518 174.900 -0.128 0.000 1.024 53 G CA 0.357 45.394 45.100 -0.105 0.000 0.784 53 G HN 0.633 nan 8.290 nan 0.000 0.507 54 E N -1.215 118.903 120.200 -0.136 0.000 2.244 54 E HA 0.675 5.026 4.350 0.003 0.000 0.266 54 E C -0.863 175.548 176.600 -0.315 0.000 0.914 54 E CA -1.159 55.098 56.400 -0.238 0.000 0.794 54 E CB 2.214 31.767 29.700 -0.247 0.000 1.210 54 E HN 0.192 nan 8.360 nan 0.000 0.414 55 L N 2.941 123.913 121.223 -0.419 0.000 2.343 55 L HA 0.363 4.705 4.340 0.003 0.000 0.278 55 L C -1.371 175.249 176.870 -0.417 0.000 0.996 55 L CA -0.336 54.307 54.840 -0.329 0.000 0.831 55 L CB 0.778 42.708 42.059 -0.216 0.000 1.232 55 L HN 0.545 nan 8.230 nan 0.000 0.413 56 H N 3.218 122.246 119.070 -0.070 0.000 2.710 56 H HA 0.571 5.129 4.556 0.003 0.000 0.361 56 H C 0.597 175.881 175.328 -0.073 0.000 1.175 56 H CA -0.211 55.797 56.048 -0.065 0.000 1.206 56 H CB 1.963 31.694 29.762 -0.052 0.000 1.750 56 H HN 0.793 nan 8.280 nan 0.000 0.553 57 G N 1.142 109.985 108.800 0.073 0.000 2.273 57 G HA2 -0.262 3.700 3.960 0.003 0.000 0.280 57 G HA3 -0.262 3.700 3.960 0.003 0.000 0.280 57 G C 0.975 175.844 174.900 -0.053 0.000 1.047 57 G CA 0.634 45.734 45.100 -0.001 0.000 0.869 57 G HN 0.544 nan 8.290 nan 0.000 0.502 58 L N -1.428 119.748 121.223 -0.077 0.000 2.027 58 L HA 0.159 4.500 4.340 0.003 0.000 0.206 58 L C 1.934 178.715 176.870 -0.148 0.000 1.074 58 L CA 2.166 56.934 54.840 -0.121 0.000 0.745 58 L CB -0.028 41.952 42.059 -0.132 0.000 0.898 58 L HN 0.535 nan 8.230 nan 0.000 0.433 59 T N -2.734 111.742 114.554 -0.130 0.000 2.590 59 T HA 0.432 4.784 4.350 0.003 0.000 0.282 59 T C -0.773 173.903 174.700 -0.040 0.000 0.989 59 T CA 0.033 62.063 62.100 -0.117 0.000 1.091 59 T CB 1.559 70.397 68.868 -0.049 0.000 1.460 59 T HN 0.244 nan 8.240 nan 0.000 0.499 60 T N -1.462 113.117 114.554 0.040 0.000 2.838 60 T HA 0.551 4.902 4.350 0.003 0.000 0.292 60 T C 0.719 175.526 174.700 0.179 0.000 1.113 60 T CA -0.642 61.505 62.100 0.077 0.000 1.008 60 T CB 1.625 70.525 68.868 0.053 0.000 1.259 60 T HN 0.566 nan 8.240 nan 0.000 0.520 61 E N 0.245 120.540 120.200 0.158 0.000 2.077 61 E HA -0.149 4.203 4.350 0.003 0.000 0.193 61 E C 1.796 178.506 176.600 0.184 0.000 0.989 61 E CA 1.283 57.800 56.400 0.194 0.000 0.800 61 E CB 0.004 29.784 29.700 0.133 0.000 0.746 61 E HN 0.762 nan 8.360 nan 0.000 0.452 62 E N 0.490 120.772 120.200 0.136 0.000 2.077 62 E HA -0.210 4.142 4.350 0.003 0.000 0.193 62 E C 1.972 178.670 176.600 0.163 0.000 0.989 62 E CA 1.125 57.597 56.400 0.120 0.000 0.800 62 E CB 0.059 29.808 29.700 0.083 0.000 0.746 62 E HN 0.196 nan 8.360 nan 0.000 0.452 63 E N -0.464 119.857 120.200 0.201 0.000 2.299 63 E HA -0.095 4.257 4.350 0.003 0.000 0.193 63 E C -0.067 176.860 176.600 0.544 0.000 0.998 63 E CA -0.077 56.493 56.400 0.282 0.000 0.851 63 E CB 0.196 29.987 29.700 0.151 0.000 0.795 63 E HN 0.065 nan 8.360 nan 0.000 0.492 64 F N 3.301 123.431 119.950 0.300 0.000 2.541 64 F HA 0.170 4.699 4.527 0.003 0.000 0.351 64 F C -0.021 175.867 175.800 0.146 0.000 1.209 64 F CA -1.303 56.853 58.000 0.260 0.000 1.277 64 F CB -0.249 38.837 39.000 0.144 0.000 1.632 64 F HN -0.211 nan 8.300 nan 0.000 0.619 65 V N 0.973 120.949 119.914 0.104 0.000 3.295 65 V HA 0.421 4.543 4.120 0.003 0.000 0.308 65 V C 0.486 176.515 176.094 -0.107 0.000 1.068 65 V CA -1.131 61.165 62.300 -0.007 0.000 1.062 65 V CB 0.683 32.546 31.823 0.067 0.000 1.162 65 V HN 0.452 nan 8.190 nan 0.000 0.456 66 E N 0.755 120.908 120.200 -0.078 0.000 2.534 66 E HA 0.414 4.766 4.350 0.003 0.000 0.264 66 E C 0.323 176.881 176.600 -0.069 0.000 0.981 66 E CA 1.266 57.624 56.400 -0.070 0.000 0.948 66 E CB 0.334 30.010 29.700 -0.040 0.000 0.934 66 E HN 1.204 nan 8.360 nan 0.000 0.459 67 G N 1.796 110.552 108.800 -0.073 0.000 2.320 67 G HA2 0.214 4.176 3.960 0.003 0.000 0.297 67 G HA3 0.214 4.176 3.960 0.003 0.000 0.297 67 G C -1.350 173.371 174.900 -0.299 0.000 1.344 67 G CA -1.043 43.911 45.100 -0.243 0.000 0.851 67 G HN 0.388 nan 8.290 nan 0.000 0.567 68 I N 0.950 121.265 120.570 -0.424 0.000 2.321 68 I HA 0.422 4.594 4.170 0.003 0.000 0.291 68 I C -0.859 175.028 176.117 -0.384 0.000 0.998 68 I CA -0.564 60.576 61.300 -0.267 0.000 1.227 68 I CB 1.160 39.083 38.000 -0.128 0.000 1.368 68 I HN 0.383 nan 8.210 nan 0.000 0.466 69 Y N 4.889 124.997 120.300 -0.320 0.000 2.446 69 Y HA 0.466 5.018 4.550 0.002 0.000 0.338 69 Y C 0.043 175.691 175.900 -0.418 0.000 1.055 69 Y CA -0.788 57.052 58.100 -0.434 0.000 1.101 69 Y CB 1.932 39.848 38.460 -0.905 0.000 1.221 69 Y HN 0.398 nan 8.280 nan 0.000 0.460 70 K N 1.924 122.235 120.400 -0.148 0.000 2.450 70 K HA 0.647 4.969 4.320 0.003 0.000 0.257 70 K C -2.017 174.580 176.600 -0.005 0.000 0.953 70 K CA -0.524 55.620 56.287 -0.239 0.000 0.844 70 K CB 1.123 33.129 32.500 -0.823 0.000 1.103 70 K HN 0.511 nan 8.250 nan 0.000 0.429 71 V N 4.685 124.643 119.914 0.074 0.000 2.333 71 V HA 0.244 4.366 4.120 0.003 0.000 0.274 71 V C -0.427 175.685 176.094 0.031 0.000 1.028 71 V CA -0.610 61.741 62.300 0.085 0.000 0.851 71 V CB 1.217 33.139 31.823 0.164 0.000 1.000 71 V HN 0.774 nan 8.190 nan 0.000 0.456 72 E N 5.245 125.444 120.200 -0.001 0.000 2.109 72 E HA 0.460 4.811 4.350 0.003 0.000 0.278 72 E C -1.028 175.520 176.600 -0.087 0.000 0.954 72 E CA -0.522 55.815 56.400 -0.104 0.000 0.779 72 E CB 2.243 31.842 29.700 -0.168 0.000 1.093 72 E HN 0.521 nan 8.360 nan 0.000 0.401 73 I N 3.076 123.589 120.570 -0.094 0.000 2.312 73 I HA 0.046 4.218 4.170 0.003 0.000 0.290 73 I C -0.086 176.017 176.117 -0.023 0.000 1.008 73 I CA -0.476 60.783 61.300 -0.068 0.000 1.226 73 I CB 0.938 38.878 38.000 -0.101 0.000 1.371 73 I HN 0.239 nan 8.210 nan 0.000 0.468 74 D N 5.371 125.780 120.400 0.015 0.000 2.545 74 D HA 0.010 4.651 4.640 0.003 0.000 0.227 74 D C 1.562 177.906 176.300 0.073 0.000 1.150 74 D CA 0.151 54.196 54.000 0.075 0.000 1.046 74 D CB 0.476 41.329 40.800 0.089 0.000 1.098 74 D HN 0.636 nan 8.370 nan 0.000 0.502 75 T N -1.467 113.144 114.554 0.094 0.000 3.023 75 T HA -0.135 4.217 4.350 0.003 0.000 0.266 75 T C 1.671 176.536 174.700 0.275 0.000 1.093 75 T CA 0.452 62.627 62.100 0.125 0.000 1.129 75 T CB 0.215 69.172 68.868 0.150 0.000 0.899 75 T HN 0.230 nan 8.240 nan 0.000 0.491 76 K N 1.408 121.949 120.400 0.236 0.000 2.097 76 K HA -0.026 4.296 4.320 0.003 0.000 0.205 76 K C 2.259 178.969 176.600 0.184 0.000 1.050 76 K CA 1.475 57.900 56.287 0.230 0.000 0.938 76 K CB -0.314 32.260 32.500 0.123 0.000 0.718 76 K HN 0.333 nan 8.250 nan 0.000 0.442 77 S N 0.009 115.787 115.700 0.131 0.000 2.453 77 S HA -0.110 4.361 4.470 0.003 0.000 0.231 77 S C 1.413 176.055 174.600 0.070 0.000 1.005 77 S CA 0.691 58.944 58.200 0.088 0.000 0.949 77 S CB -0.417 62.826 63.200 0.072 0.000 0.774 77 S HN 0.421 nan 8.310 nan 0.000 0.510 78 Y N 1.339 121.580 120.300 -0.098 0.000 2.070 78 Y HA -0.158 4.394 4.550 0.003 0.000 0.279 78 Y C 1.863 177.612 175.900 -0.251 0.000 1.134 78 Y CA 1.079 59.016 58.100 -0.271 0.000 1.113 78 Y CB -0.916 37.230 38.460 -0.524 0.000 0.981 78 Y HN 0.228 nan 8.280 nan 0.000 0.487 79 W N 1.186 122.409 121.300 -0.129 0.000 2.315 79 W HA -0.257 4.405 4.660 0.003 0.000 0.323 79 W C 2.517 178.934 176.519 -0.169 0.000 1.233 79 W CA 1.855 59.072 57.345 -0.214 0.000 1.267 79 W CB -0.396 29.055 29.460 -0.015 0.000 1.160 79 W HN -0.028 nan 8.180 nan 0.000 0.474 80 K N -0.048 120.441 120.400 0.147 0.000 2.074 80 K HA -0.174 4.148 4.320 0.003 0.000 0.209 80 K C 2.143 178.745 176.600 0.003 0.000 1.048 80 K CA 1.537 57.866 56.287 0.070 0.000 0.926 80 K CB -0.707 31.831 32.500 0.063 0.000 0.713 80 K HN 0.167 nan 8.250 nan 0.000 0.444 81 A N 0.990 123.781 122.820 -0.048 0.000 2.172 81 A HA -0.050 4.271 4.320 0.003 0.000 0.216 81 A C 1.888 179.409 177.584 -0.105 0.000 1.154 81 A CA 0.955 52.951 52.037 -0.069 0.000 0.701 81 A CB -0.360 18.599 19.000 -0.069 0.000 0.789 81 A HN 0.184 nan 8.150 nan 0.000 0.465 82 L N -1.885 119.248 121.223 -0.151 0.000 2.529 82 L HA 0.211 4.553 4.340 0.003 0.000 0.223 82 L C 1.518 178.373 176.870 -0.025 0.000 1.113 82 L CA 0.682 55.442 54.840 -0.133 0.000 0.861 82 L CB 0.166 42.090 42.059 -0.224 0.000 1.012 82 L HN 0.564 nan 8.230 nan 0.000 0.461 83 G N 0.345 109.146 108.800 0.002 0.000 2.135 83 G HA2 -0.161 3.801 3.960 0.003 0.000 0.183 83 G HA3 -0.161 3.801 3.960 0.003 0.000 0.183 83 G C 0.031 174.958 174.900 0.045 0.000 1.004 83 G CA -0.323 44.790 45.100 0.021 0.000 0.677 83 G HN 0.123 nan 8.290 nan 0.000 0.512 84 I N -0.561 120.054 120.570 0.075 0.000 3.264 84 I HA 0.834 5.005 4.170 0.003 0.000 0.309 84 I C 0.102 176.271 176.117 0.087 0.000 1.099 84 I CA -1.049 60.307 61.300 0.093 0.000 0.989 84 I CB 1.980 40.082 38.000 0.169 0.000 1.250 84 I HN 0.292 nan 8.210 nan 0.000 0.478 85 S N 3.705 119.438 115.700 0.055 0.000 2.673 85 S HA 0.579 5.051 4.470 0.003 0.000 0.256 85 S C -2.701 171.887 174.600 -0.020 0.000 1.141 85 S CA -0.751 57.470 58.200 0.036 0.000 1.109 85 S CB 0.991 64.204 63.200 0.022 0.000 1.101 85 S HN 0.481 nan 8.310 nan 0.000 0.471 86 P HA 0.460 nan 4.420 nan 0.000 0.310 86 P C 0.280 177.461 177.300 -0.198 0.000 1.309 86 P CA -0.689 62.318 63.100 -0.154 0.000 0.769 86 P CB 0.548 32.241 31.700 -0.011 0.000 1.327 87 F N -0.923 118.726 119.950 -0.501 0.000 2.343 87 F HA 0.162 4.691 4.527 0.003 0.000 0.286 87 F C 0.976 176.545 175.800 -0.385 0.000 1.057 87 F CA 0.587 58.227 58.000 -0.600 0.000 1.365 87 F CB -0.500 37.890 39.000 -1.016 0.000 1.114 87 F HN 0.216 nan 8.300 nan 0.000 0.545 88 H N 0.314 119.367 119.070 -0.029 0.000 2.547 88 H HA 0.184 4.742 4.556 0.003 0.000 0.362 88 H C 1.081 176.324 175.328 -0.140 0.000 1.181 88 H CA -0.186 55.813 56.048 -0.082 0.000 1.376 88 H CB 0.621 30.440 29.762 0.094 0.000 1.488 88 H HN -0.013 nan 8.280 nan 0.000 0.583 89 E N 1.167 121.291 120.200 -0.127 0.000 2.208 89 E HA -0.042 4.310 4.350 0.003 0.000 0.193 89 E C 0.307 176.824 176.600 -0.138 0.000 0.988 89 E CA 0.978 57.253 56.400 -0.209 0.000 0.828 89 E CB 0.088 29.555 29.700 -0.389 0.000 0.763 89 E HN 0.807 nan 8.360 nan 0.000 0.478 90 H N -3.882 115.210 119.070 0.037 0.000 2.832 90 H HA 0.468 5.026 4.556 0.003 0.000 0.259 90 H C -1.329 173.870 175.328 -0.215 0.000 1.448 90 H CA -0.553 55.466 56.048 -0.047 0.000 1.122 90 H CB 0.226 29.964 29.762 -0.040 0.000 1.772 90 H HN -0.067 nan 8.280 nan 0.000 0.491 91 A N 0.576 123.324 122.820 -0.120 0.000 2.324 91 A HA 0.571 4.892 4.320 0.003 0.000 0.330 91 A C -0.501 177.063 177.584 -0.034 0.000 1.165 91 A CA -0.492 51.226 52.037 -0.531 0.000 0.813 91 A CB 1.417 19.857 19.000 -0.933 0.000 1.197 91 A HN 0.572 nan 8.150 nan 0.000 0.484 92 E N 0.640 120.911 120.200 0.119 0.000 2.272 92 E HA 0.554 4.905 4.350 0.003 0.000 0.269 92 E C -1.727 174.984 176.600 0.185 0.000 0.877 92 E CA -0.527 55.959 56.400 0.143 0.000 0.755 92 E CB 2.384 32.174 29.700 0.150 0.000 1.192 92 E HN 0.354 nan 8.360 nan 0.000 0.422 93 V N 4.176 124.184 119.914 0.157 0.000 2.357 93 V HA 0.276 4.398 4.120 0.003 0.000 0.281 93 V C -0.666 175.582 176.094 0.256 0.000 1.015 93 V CA -0.718 61.717 62.300 0.224 0.000 0.827 93 V CB 1.465 33.438 31.823 0.251 0.000 1.018 93 V HN 0.416 nan 8.190 nan 0.000 0.432 94 V N 6.725 126.771 119.914 0.221 0.000 2.435 94 V HA 0.718 4.840 4.120 0.003 0.000 0.290 94 V C -0.403 175.881 176.094 0.317 0.000 1.030 94 V CA -0.467 61.940 62.300 0.178 0.000 0.881 94 V CB 1.228 33.136 31.823 0.141 0.000 0.983 94 V HN 0.793 nan 8.190 nan 0.000 0.445 95 F N 1.202 121.237 119.950 0.142 0.000 2.678 95 F HA 0.722 5.251 4.527 0.002 0.000 0.308 95 F C -0.432 175.452 175.800 0.139 0.000 1.118 95 F CA -0.841 57.233 58.000 0.122 0.000 0.959 95 F CB 1.203 40.259 39.000 0.093 0.000 1.305 95 F HN 0.270 nan 8.300 nan 0.000 0.443 96 T N 2.233 116.924 114.554 0.228 0.000 2.856 96 T HA 0.752 5.103 4.350 0.003 0.000 0.292 96 T C -0.179 174.651 174.700 0.217 0.000 0.980 96 T CA -0.048 62.130 62.100 0.130 0.000 1.091 96 T CB 1.229 70.153 68.868 0.094 0.000 0.936 96 T HN 0.958 nan 8.240 nan 0.000 0.503 97 A N 2.877 125.746 122.820 0.081 0.000 2.413 97 A HA 0.684 5.006 4.320 0.003 0.000 0.307 97 A C 0.474 178.023 177.584 -0.058 0.000 1.087 97 A CA -0.990 50.993 52.037 -0.090 0.000 0.750 97 A CB 0.581 19.202 19.000 -0.630 0.000 1.296 97 A HN 0.845 nan 8.150 nan 0.000 0.423 98 N N 0.854 119.618 118.700 0.106 0.000 2.696 98 N HA -0.178 4.564 4.740 0.003 0.000 0.249 98 N C -0.071 175.467 175.510 0.046 0.000 1.090 98 N CA 1.237 54.337 53.050 0.083 0.000 0.716 98 N CB -0.815 37.636 38.487 -0.060 0.000 1.020 98 N HN 0.890 nan 8.380 nan 0.000 0.548 99 D N -0.489 119.952 120.400 0.069 0.000 2.323 99 D HA 0.006 4.648 4.640 0.003 0.000 0.239 99 D C 0.838 177.165 176.300 0.045 0.000 1.129 99 D CA 0.643 54.670 54.000 0.045 0.000 0.865 99 D CB -0.159 40.671 40.800 0.049 0.000 0.913 99 D HN 0.397 nan 8.370 nan 0.000 0.517 100 S N -1.997 113.735 115.700 0.052 0.000 3.088 100 S HA 0.493 4.965 4.470 0.003 0.000 0.249 100 S C 0.463 175.085 174.600 0.036 0.000 0.877 100 S CA -0.031 58.193 58.200 0.040 0.000 1.184 100 S CB 0.231 63.455 63.200 0.041 0.000 1.170 100 S HN 0.658 nan 8.310 nan 0.000 0.603 101 G N 1.831 110.655 108.800 0.040 0.000 2.440 101 G HA2 0.177 4.139 3.960 0.003 0.000 0.684 101 G HA3 0.177 4.139 3.960 0.003 0.000 0.684 101 G C -3.570 171.364 174.900 0.057 0.000 1.309 101 G CA -0.525 44.598 45.100 0.038 0.000 0.931 101 G HN 0.268 nan 8.290 nan 0.000 0.612 102 P HA 0.496 nan 4.420 nan 0.000 0.275 102 P C -0.504 176.844 177.300 0.080 0.000 1.227 102 P CA -0.112 63.050 63.100 0.103 0.000 0.781 102 P CB 0.984 32.747 31.700 0.105 0.000 0.906 103 R N 1.989 122.552 120.500 0.105 0.000 2.867 103 R HA 0.466 4.808 4.340 0.003 0.000 0.268 103 R C 0.317 176.583 176.300 -0.056 0.000 1.014 103 R CA -1.068 54.966 56.100 -0.110 0.000 0.946 103 R CB 1.606 31.636 30.300 -0.450 0.000 1.208 103 R HN 0.492 nan 8.270 nan 0.000 0.477 104 R N 1.217 121.643 120.500 -0.124 0.000 2.308 104 R HA 0.293 4.635 4.340 0.003 0.000 0.305 104 R C -0.687 175.509 176.300 -0.174 0.000 1.053 104 R CA -0.095 55.986 56.100 -0.032 0.000 0.957 104 R CB 0.492 30.781 30.300 -0.018 0.000 1.022 104 R HN 0.438 nan 8.270 nan 0.000 0.461 105 Y N 0.707 121.038 120.300 0.051 0.000 2.328 105 Y HA 0.219 4.770 4.550 0.002 0.000 0.333 105 Y C 0.144 176.011 175.900 -0.055 0.000 0.958 105 Y CA -0.511 57.586 58.100 -0.005 0.000 1.167 105 Y CB 2.241 40.727 38.460 0.043 0.000 1.151 105 Y HN 0.438 nan 8.280 nan 0.000 0.470 106 T N 5.244 119.820 114.554 0.038 0.000 2.758 106 T HA 0.421 4.773 4.350 0.003 0.000 0.285 106 T C -0.428 174.254 174.700 -0.030 0.000 0.981 106 T CA -0.518 61.581 62.100 -0.001 0.000 0.965 106 T CB 0.563 69.423 68.868 -0.013 0.000 0.927 106 T HN 0.197 nan 8.240 nan 0.000 0.448 107 I N 3.572 124.116 120.570 -0.043 0.000 2.291 107 I HA 0.474 4.646 4.170 0.003 0.000 0.290 107 I C 0.515 176.611 176.117 -0.035 0.000 1.050 107 I CA -1.411 59.858 61.300 -0.052 0.000 1.245 107 I CB -0.053 37.927 38.000 -0.033 0.000 1.405 107 I HN 0.699 nan 8.210 nan 0.000 0.478 108 A N 5.673 128.480 122.820 -0.023 0.000 2.292 108 A HA 0.910 5.232 4.320 0.003 0.000 0.319 108 A C -0.115 177.476 177.584 0.011 0.000 1.206 108 A CA -0.451 51.576 52.037 -0.017 0.000 0.835 108 A CB 0.974 19.965 19.000 -0.015 0.000 1.164 108 A HN 0.745 nan 8.150 nan 0.000 0.505 109 A N 1.614 124.439 122.820 0.009 0.000 2.355 109 A HA 0.743 5.065 4.320 0.003 0.000 0.324 109 A C -1.157 176.460 177.584 0.055 0.000 1.117 109 A CA -0.478 51.594 52.037 0.057 0.000 0.785 109 A CB 1.189 20.213 19.000 0.040 0.000 1.254 109 A HN 1.505 nan 8.150 nan 0.000 0.453 110 L N 2.554 123.847 121.223 0.116 0.000 2.343 110 L HA 0.681 5.023 4.340 0.003 0.000 0.278 110 L C -1.359 175.637 176.870 0.211 0.000 0.996 110 L CA -0.143 54.771 54.840 0.123 0.000 0.831 110 L CB 1.040 43.159 42.059 0.099 0.000 1.232 110 L HN 0.615 nan 8.230 nan 0.000 0.413 111 L N 3.774 125.145 121.223 0.247 0.000 2.334 111 L HA 0.772 5.114 4.340 0.003 0.000 0.276 111 L C -0.078 177.136 176.870 0.572 0.000 1.014 111 L CA -0.471 54.622 54.840 0.423 0.000 0.815 111 L CB 1.905 44.224 42.059 0.433 0.000 1.268 111 L HN 0.552 nan 8.230 nan 0.000 0.428 112 S N 1.091 117.061 115.700 0.451 0.000 2.549 112 S HA 0.420 4.892 4.470 0.003 0.000 0.280 112 S C -2.105 172.386 174.600 -0.181 0.000 1.109 112 S CA -0.909 57.365 58.200 0.122 0.000 0.905 112 S CB 2.460 65.717 63.200 0.095 0.000 1.081 112 S HN 0.368 nan 8.310 nan 0.000 0.477 113 P HA -0.084 nan 4.420 nan 0.000 0.217 113 P C 0.184 177.332 177.300 -0.253 0.000 1.148 113 P CA 1.451 64.092 63.100 -0.765 0.000 0.828 113 P CB 0.087 31.410 31.700 -0.629 0.000 0.783 114 H N -2.539 116.495 119.070 -0.059 0.000 2.649 114 H HA 0.499 5.056 4.556 0.003 0.000 0.258 114 H C -0.313 175.119 175.328 0.173 0.000 1.165 114 H CA -0.093 55.950 56.048 -0.009 0.000 1.006 114 H CB 0.582 30.248 29.762 -0.161 0.000 1.743 114 H HN -0.093 nan 8.280 nan 0.000 0.609 115 S N 0.145 116.097 115.700 0.420 0.000 2.586 115 S HA 0.436 4.907 4.470 0.003 0.000 0.277 115 S C -2.142 172.653 174.600 0.325 0.000 1.131 115 S CA -0.772 57.637 58.200 0.348 0.000 0.848 115 S CB 0.641 63.934 63.200 0.156 0.000 1.091 115 S HN 0.327 nan 8.310 nan 0.000 0.453 116 Y N -0.051 120.273 120.300 0.040 0.000 2.638 116 Y HA 0.852 5.405 4.550 0.005 0.000 0.335 116 Y C -0.807 175.102 175.900 0.015 0.000 1.155 116 Y CA -0.786 57.332 58.100 0.031 0.000 1.046 116 Y CB 1.078 39.536 38.460 -0.004 0.000 1.303 116 Y HN 0.617 nan 8.280 nan 0.000 0.460 117 S N 0.661 116.412 115.700 0.085 0.000 2.570 117 S HA 0.756 5.228 4.470 0.003 0.000 0.286 117 S C -1.496 173.177 174.600 0.122 0.000 1.099 117 S CA -0.312 57.874 58.200 -0.022 0.000 0.913 117 S CB 1.871 65.070 63.200 -0.002 0.000 1.085 117 S HN 1.003 nan 8.310 nan 0.000 0.480 118 T N 1.829 116.425 114.554 0.069 0.000 2.991 118 T HA 0.614 4.966 4.350 0.003 0.000 0.303 118 T C -1.244 173.481 174.700 0.041 0.000 1.015 118 T CA -0.281 61.881 62.100 0.103 0.000 1.007 118 T CB 1.528 70.502 68.868 0.176 0.000 1.034 118 T HN 0.603 nan 8.240 nan 0.000 0.446 119 T N 2.750 117.316 114.554 0.022 0.000 2.893 119 T HA 0.746 5.098 4.350 0.003 0.000 0.293 119 T C -0.890 173.795 174.700 -0.026 0.000 1.027 119 T CA -0.432 61.667 62.100 -0.002 0.000 0.988 119 T CB 1.114 69.981 68.868 -0.002 0.000 1.043 119 T HN 0.854 nan 8.240 nan 0.000 0.461 120 A N 4.084 126.877 122.820 -0.045 0.000 2.280 120 A HA 0.643 4.965 4.320 0.003 0.000 0.320 120 A C -0.287 177.266 177.584 -0.052 0.000 1.366 120 A CA -0.490 51.501 52.037 -0.077 0.000 0.938 120 A CB 0.246 19.175 19.000 -0.119 0.000 1.157 120 A HN 0.724 nan 8.150 nan 0.000 0.536 121 V N 4.126 124.011 119.914 -0.049 0.000 2.385 121 V HA 0.278 4.400 4.120 0.003 0.000 0.269 121 V C -0.097 175.941 176.094 -0.094 0.000 1.043 121 V CA -0.281 61.986 62.300 -0.054 0.000 0.906 121 V CB 1.045 32.844 31.823 -0.040 0.000 0.995 121 V HN 0.566 nan 8.190 nan 0.000 0.467 122 V N 5.097 124.936 119.914 -0.126 0.000 2.357 122 V HA 0.578 4.700 4.120 0.003 0.000 0.284 122 V C 0.332 176.310 176.094 -0.193 0.000 1.018 122 V CA -0.363 61.787 62.300 -0.249 0.000 0.841 122 V CB 1.802 33.459 31.823 -0.277 0.000 0.991 122 V HN 0.995 nan 8.190 nan 0.000 0.437 123 T N 1.321 115.752 114.554 -0.204 0.000 2.932 123 T HA 0.537 4.889 4.350 0.003 0.000 0.289 123 T C -0.438 174.189 174.700 -0.123 0.000 1.039 123 T CA -0.902 61.122 62.100 -0.126 0.000 1.024 123 T CB 2.075 70.893 68.868 -0.084 0.000 1.090 123 T HN 0.407 nan 8.240 nan 0.000 0.496 124 N N 1.395 120.050 118.700 -0.076 0.000 2.466 124 N HA 0.530 5.272 4.740 0.003 0.000 0.294 124 N C -2.119 173.371 175.510 -0.033 0.000 1.129 124 N CA -1.131 51.887 53.050 -0.054 0.000 0.931 124 N CB 1.026 39.490 38.487 -0.039 0.000 1.193 124 N HN 0.532 nan 8.380 nan 0.000 0.500 125 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 31.702 31.700 0.003 0.000 0.726