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 3djs_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGHT 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 0.000 174.949 174.990 -0.069 0.000 1.270 10 C CA 0.000 58.979 59.018 -0.066 0.000 1.963 10 C CB 0.000 27.682 27.740 -0.097 0.000 2.134 11 P HA 0.097 nan 4.420 nan 0.000 0.242 11 P C 0.019 177.267 177.300 -0.088 0.000 1.197 11 P CA 0.599 63.702 63.100 0.005 0.000 0.765 11 P CB 0.403 32.218 31.700 0.192 0.000 0.936 12 L N 0.453 121.516 121.223 -0.267 0.000 2.377 12 L HA 0.470 4.811 4.340 0.001 0.000 0.270 12 L C -0.783 176.006 176.870 -0.135 0.000 0.991 12 L CA -0.754 53.933 54.840 -0.254 0.000 0.851 12 L CB 1.191 42.916 42.059 -0.556 0.000 1.218 12 L HN -0.228 nan 8.230 nan 0.000 0.420 13 M N 4.594 124.157 119.600 -0.061 0.000 2.528 13 M HA 0.695 5.176 4.480 0.001 0.000 0.321 13 M C -1.093 175.182 176.300 -0.042 0.000 1.153 13 M CA -0.937 54.332 55.300 -0.052 0.000 0.951 13 M CB 2.436 35.013 32.600 -0.038 0.000 1.705 13 M HN 0.214 nan 8.290 nan 0.000 0.451 14 V N 2.524 122.411 119.914 -0.044 0.000 2.588 14 V HA 0.548 4.668 4.120 0.001 0.000 0.304 14 V C -0.903 175.162 176.094 -0.048 0.000 1.042 14 V CA -0.851 61.423 62.300 -0.044 0.000 0.877 14 V CB 2.059 33.854 31.823 -0.046 0.000 0.996 14 V HN 0.848 nan 8.190 nan 0.000 0.425 15 K N 3.696 124.067 120.400 -0.049 0.000 2.471 15 K HA 0.887 5.208 4.320 0.001 0.000 0.252 15 K C -1.658 174.903 176.600 -0.065 0.000 0.938 15 K CA -0.814 55.442 56.287 -0.052 0.000 0.796 15 K CB 2.471 34.947 32.500 -0.039 0.000 1.161 15 K HN 0.294 nan 8.250 nan 0.000 0.425 16 V N 4.273 124.131 119.914 -0.093 0.000 2.540 16 V HA 0.468 4.588 4.120 0.001 0.000 0.302 16 V C -0.562 175.449 176.094 -0.138 0.000 1.035 16 V CA -0.857 61.365 62.300 -0.130 0.000 0.873 16 V CB 1.388 33.088 31.823 -0.204 0.000 0.992 16 V HN 0.695 nan 8.190 nan 0.000 0.428 17 L N 3.014 124.175 121.223 -0.103 0.000 2.354 17 L HA 0.639 4.979 4.340 0.001 0.000 0.269 17 L C -0.738 176.100 176.870 -0.052 0.000 1.005 17 L CA -0.597 54.203 54.840 -0.066 0.000 0.819 17 L CB 2.305 44.357 42.059 -0.011 0.000 1.311 17 L HN 0.582 nan 8.230 nan 0.000 0.423 18 D N 1.322 121.716 120.400 -0.009 0.000 2.373 18 D HA 0.336 4.976 4.640 0.001 0.000 0.227 18 D C 0.401 176.812 176.300 0.184 0.000 1.091 18 D CA -0.317 53.746 54.000 0.105 0.000 0.840 18 D CB 2.203 43.078 40.800 0.125 0.000 1.060 18 D HN 0.610 nan 8.370 nan 0.000 0.502 19 A N 3.390 126.357 122.820 0.246 0.000 2.167 19 A HA 0.031 4.351 4.320 0.001 0.000 0.214 19 A C 1.914 179.612 177.584 0.190 0.000 1.151 19 A CA 0.376 52.526 52.037 0.188 0.000 0.735 19 A CB 0.129 19.231 19.000 0.169 0.000 0.802 19 A HN 0.489 nan 8.150 nan 0.000 0.467 20 V N -0.712 119.366 119.914 0.273 0.000 2.446 20 V HA -0.069 4.052 4.120 0.001 0.000 0.244 20 V C 2.441 178.642 176.094 0.177 0.000 1.039 20 V CA 1.856 64.291 62.300 0.226 0.000 1.045 20 V CB -0.496 31.510 31.823 0.305 0.000 0.681 20 V HN 0.522 nan 8.190 nan 0.000 0.459 21 R N -0.551 120.064 120.500 0.192 0.000 2.265 21 R HA 0.275 4.615 4.340 0.001 0.000 0.194 21 R C 1.307 177.666 176.300 0.097 0.000 0.931 21 R CA 0.652 56.831 56.100 0.133 0.000 1.032 21 R CB 0.580 30.962 30.300 0.137 0.000 0.980 21 R HN 0.547 nan 8.270 nan 0.000 0.497 22 G N 1.582 110.441 108.800 0.099 0.000 2.289 22 G HA2 -0.265 3.695 3.960 0.001 0.000 0.280 22 G HA3 -0.265 3.695 3.960 0.001 0.000 0.280 22 G C -0.283 174.650 174.900 0.055 0.000 1.089 22 G CA 0.466 45.607 45.100 0.070 0.000 0.939 22 G HN 0.426 nan 8.290 nan 0.000 0.499 23 S N -1.685 114.050 115.700 0.058 0.000 2.607 23 S HA 0.882 5.353 4.470 0.001 0.000 0.273 23 S C -3.131 171.479 174.600 0.017 0.000 1.148 23 S CA -1.517 56.706 58.200 0.039 0.000 0.833 23 S CB 2.964 66.194 63.200 0.050 0.000 1.130 23 S HN 0.093 nan 8.310 nan 0.000 0.470 24 P HA 0.369 nan 4.420 nan 0.000 0.269 24 P C -1.031 176.235 177.300 -0.056 0.000 1.209 24 P CA -0.142 62.937 63.100 -0.036 0.000 0.776 24 P CB 0.294 31.976 31.700 -0.030 0.000 0.876 25 A N 3.899 126.623 122.820 -0.160 0.000 2.294 25 A HA 0.441 4.761 4.320 0.001 0.000 0.316 25 A C 0.076 177.541 177.584 -0.198 0.000 1.359 25 A CA -0.486 51.355 52.037 -0.327 0.000 0.956 25 A CB -0.697 17.803 19.000 -0.835 0.000 1.155 25 A HN 0.447 nan 8.150 nan 0.000 0.544 26 I N 1.445 122.013 120.570 -0.005 0.000 2.566 26 I HA 0.219 4.389 4.170 0.001 0.000 0.303 26 I C 0.624 176.764 176.117 0.040 0.000 0.983 26 I CA -0.456 60.845 61.300 0.002 0.000 1.235 26 I CB 1.031 39.042 38.000 0.019 0.000 1.386 26 I HN 0.924 nan 8.210 nan 0.000 0.494 27 N N 0.976 119.674 118.700 -0.004 0.000 2.776 27 N HA -0.142 4.599 4.740 0.001 0.000 0.250 27 N C -0.815 174.704 175.510 0.015 0.000 1.112 27 N CA -0.106 52.947 53.050 0.005 0.000 0.733 27 N CB -0.918 37.584 38.487 0.025 0.000 1.097 27 N HN 0.187 nan 8.380 nan 0.000 0.558 28 V N 0.762 120.657 119.914 -0.031 0.000 2.498 28 V HA 0.586 4.706 4.120 0.001 0.000 0.279 28 V C 0.836 176.903 176.094 -0.046 0.000 1.048 28 V CA -0.402 61.868 62.300 -0.051 0.000 0.967 28 V CB 1.439 33.148 31.823 -0.190 0.000 0.988 28 V HN 0.293 nan 8.190 nan 0.000 0.473 29 A N 5.287 128.102 122.820 -0.009 0.000 2.401 29 A HA 0.662 4.982 4.320 0.001 0.000 0.259 29 A C -0.439 177.136 177.584 -0.016 0.000 1.103 29 A CA -0.251 51.779 52.037 -0.013 0.000 0.789 29 A CB 0.523 19.566 19.000 0.072 0.000 1.035 29 A HN 0.716 nan 8.150 nan 0.000 0.491 30 V N 4.497 124.346 119.914 -0.109 0.000 2.577 30 V HA 0.378 4.498 4.120 0.001 0.000 0.303 30 V C -0.563 175.383 176.094 -0.247 0.000 1.042 30 V CA -0.586 61.657 62.300 -0.095 0.000 0.872 30 V CB 1.572 33.335 31.823 -0.100 0.000 0.998 30 V HN 0.965 nan 8.190 nan 0.000 0.423 31 H N 2.773 121.766 119.070 -0.128 0.000 2.495 31 H HA 0.692 5.248 4.556 0.001 0.000 0.348 31 H C -1.155 173.948 175.328 -0.376 0.000 1.113 31 H CA -0.531 55.347 56.048 -0.283 0.000 1.195 31 H CB 2.667 32.271 29.762 -0.264 0.000 1.521 31 H HN 0.414 nan 8.280 nan 0.000 0.509 32 V N 4.407 124.081 119.914 -0.399 0.000 2.555 32 V HA 0.369 4.489 4.120 0.001 0.000 0.302 32 V C -0.673 175.182 176.094 -0.398 0.000 1.038 32 V CA -0.657 61.514 62.300 -0.215 0.000 0.887 32 V CB 1.278 33.153 31.823 0.087 0.000 0.991 32 V HN 0.501 nan 8.190 nan 0.000 0.434 33 F N 2.548 122.601 119.950 0.170 0.000 2.577 33 F HA 0.731 5.259 4.527 0.001 0.000 0.318 33 F C 0.092 175.992 175.800 0.168 0.000 1.065 33 F CA -0.789 57.334 58.000 0.207 0.000 0.929 33 F CB 2.045 41.118 39.000 0.122 0.000 1.237 33 F HN 0.311 nan 8.300 nan 0.000 0.468 34 R N 1.896 122.581 120.500 0.309 0.000 2.599 34 R HA 0.372 4.713 4.340 0.001 0.000 0.295 34 R C -0.997 175.290 176.300 -0.020 0.000 0.963 34 R CA -0.900 55.098 56.100 -0.171 0.000 0.883 34 R CB 1.712 31.704 30.300 -0.513 0.000 1.171 34 R HN 0.734 nan 8.270 nan 0.000 0.450 35 K N 2.599 122.848 120.400 -0.250 0.000 2.416 35 K HA 0.211 4.532 4.320 0.001 0.000 0.283 35 K C -0.571 175.811 176.600 -0.362 0.000 1.037 35 K CA 0.021 55.958 56.287 -0.582 0.000 0.995 35 K CB 0.946 32.966 32.500 -0.800 0.000 0.938 35 K HN 0.649 nan 8.250 nan 0.000 0.475 36 A N 3.235 125.872 122.820 -0.305 0.000 2.239 36 A HA 0.524 4.844 4.320 0.001 0.000 0.303 36 A C 1.030 178.502 177.584 -0.187 0.000 1.114 36 A CA 0.212 52.139 52.037 -0.183 0.000 0.871 36 A CB 0.661 19.597 19.000 -0.106 0.000 1.201 36 A HN 0.880 nan 8.150 nan 0.000 0.506 37 A N -0.024 122.721 122.820 -0.126 0.000 1.940 37 A HA -0.127 4.193 4.320 0.001 0.000 0.219 37 A C 1.264 178.778 177.584 -0.117 0.000 1.176 37 A CA 1.990 53.961 52.037 -0.110 0.000 0.631 37 A CB -0.625 18.331 19.000 -0.073 0.000 0.814 37 A HN 0.824 nan 8.150 nan 0.000 0.446 38 D N -2.040 118.291 120.400 -0.116 0.000 2.319 38 D HA 0.107 4.748 4.640 0.001 0.000 0.230 38 D C -0.145 176.066 176.300 -0.148 0.000 1.094 38 D CA 0.715 54.649 54.000 -0.109 0.000 0.856 38 D CB -0.262 40.489 40.800 -0.080 0.000 0.915 38 D HN 0.395 nan 8.370 nan 0.000 0.517 39 D N -0.847 119.426 120.400 -0.213 0.000 2.876 39 D HA -0.146 4.494 4.640 0.001 0.000 0.196 39 D C -0.252 175.801 176.300 -0.412 0.000 1.014 39 D CA 1.569 55.392 54.000 -0.296 0.000 1.012 39 D CB -1.329 39.347 40.800 -0.208 0.000 1.080 39 D HN 0.522 nan 8.370 nan 0.000 0.438 40 T N -2.982 111.368 114.554 -0.340 0.000 2.934 40 T HA 0.540 4.890 4.350 0.001 0.000 0.283 40 T C 0.052 174.501 174.700 -0.417 0.000 1.005 40 T CA -0.690 61.219 62.100 -0.319 0.000 1.041 40 T CB 0.883 69.676 68.868 -0.126 0.000 1.042 40 T HN 0.191 nan 8.240 nan 0.000 0.505 41 W N 1.815 123.059 121.300 -0.094 0.000 2.345 41 W HA 0.343 5.003 4.660 0.001 0.000 0.308 41 W C 0.806 177.354 176.519 0.048 0.000 1.273 41 W CA -0.679 56.622 57.345 -0.072 0.000 1.243 41 W CB 0.562 29.869 29.460 -0.255 0.000 1.260 41 W HN 0.718 nan 8.180 nan 0.000 0.509 42 E N 5.767 126.166 120.200 0.331 0.000 2.174 42 E HA 0.324 4.674 4.350 0.001 0.000 0.282 42 E C -2.437 174.432 176.600 0.448 0.000 0.992 42 E CA -2.423 54.160 56.400 0.305 0.000 0.803 42 E CB 1.374 31.170 29.700 0.161 0.000 1.090 42 E HN 0.080 nan 8.360 nan 0.000 0.396 43 P HA -0.011 nan 4.420 nan 0.000 0.262 43 P C -0.861 176.548 177.300 0.182 0.000 1.182 43 P CA 0.280 63.529 63.100 0.249 0.000 0.761 43 P CB 0.152 31.959 31.700 0.179 0.000 0.795 44 F N 3.268 123.174 119.950 -0.072 0.000 2.581 44 F HA 0.591 5.119 4.527 0.001 0.000 0.278 44 F C 0.065 175.809 175.800 -0.094 0.000 1.000 44 F CA 0.510 58.503 58.000 -0.012 0.000 1.230 44 F CB 0.478 39.544 39.000 0.110 0.000 1.008 44 F HN 0.384 nan 8.300 nan 0.000 0.695 45 A N -0.237 122.467 122.820 -0.194 0.000 2.586 45 A HA 0.662 4.983 4.320 0.001 0.000 0.291 45 A C -1.140 176.282 177.584 -0.270 0.000 1.062 45 A CA 0.072 51.925 52.037 -0.307 0.000 0.666 45 A CB 0.599 19.397 19.000 -0.336 0.000 1.281 45 A HN 0.598 nan 8.150 nan 0.000 0.421 46 S N -0.760 114.770 115.700 -0.282 0.000 2.587 46 S HA 0.964 5.434 4.470 0.001 0.000 0.269 46 S C -0.249 174.196 174.600 -0.260 0.000 1.154 46 S CA 0.102 58.088 58.200 -0.357 0.000 0.824 46 S CB 1.033 63.899 63.200 -0.557 0.000 1.118 46 S HN 2.745 nan 8.310 nan 0.000 0.462 47 G N 0.525 109.165 108.800 -0.265 0.000 2.340 47 G HA2 0.534 4.494 3.960 0.001 0.000 0.299 47 G HA3 0.534 4.494 3.960 0.001 0.000 0.299 47 G C -2.367 172.459 174.900 -0.123 0.000 1.291 47 G CA -0.912 44.109 45.100 -0.132 0.000 0.841 47 G HN 0.669 nan 8.290 nan 0.000 0.500 48 K N 0.682 121.043 120.400 -0.064 0.000 2.318 48 K HA 0.592 4.912 4.320 0.001 0.000 0.249 48 K C 0.084 176.651 176.600 -0.055 0.000 0.942 48 K CA -0.556 55.694 56.287 -0.062 0.000 0.808 48 K CB 1.991 34.461 32.500 -0.050 0.000 1.189 48 K HN 0.862 nan 8.250 nan 0.000 0.428 49 T N -1.135 113.381 114.554 -0.064 0.000 2.900 49 T HA 0.095 4.446 4.350 0.001 0.000 0.307 49 T C 0.929 175.591 174.700 -0.063 0.000 1.065 49 T CA -0.581 61.480 62.100 -0.065 0.000 1.105 49 T CB 0.694 69.508 68.868 -0.090 0.000 0.979 49 T HN 0.582 nan 8.240 nan 0.000 0.544 50 S N 1.464 117.127 115.700 -0.061 0.000 2.632 50 S HA 0.230 4.700 4.470 0.001 0.000 0.267 50 S C 1.096 175.665 174.600 -0.052 0.000 1.193 50 S CA -0.834 57.324 58.200 -0.070 0.000 1.003 50 S CB 0.366 63.526 63.200 -0.066 0.000 1.073 50 S HN 0.719 nan 8.310 nan 0.000 0.553 51 E N 0.822 120.995 120.200 -0.046 0.000 2.338 51 E HA -0.056 4.295 4.350 0.001 0.000 0.197 51 E C 1.870 178.454 176.600 -0.026 0.000 1.007 51 E CA 1.216 57.597 56.400 -0.030 0.000 0.849 51 E CB -0.548 29.136 29.700 -0.026 0.000 0.774 51 E HN 0.748 nan 8.360 nan 0.000 0.506 52 S N -1.038 114.644 115.700 -0.029 0.000 2.605 52 S HA 0.282 4.753 4.470 0.001 0.000 0.217 52 S C 1.507 176.086 174.600 -0.034 0.000 0.958 52 S CA 0.399 58.584 58.200 -0.025 0.000 0.919 52 S CB 0.310 63.499 63.200 -0.019 0.000 0.780 52 S HN 0.251 nan 8.310 nan 0.000 0.507 53 G N 0.739 109.510 108.800 -0.047 0.000 2.148 53 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 53 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 53 G C -0.307 174.554 174.900 -0.065 0.000 0.981 53 G CA 0.226 45.284 45.100 -0.071 0.000 0.670 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.312 119.861 120.200 -0.044 0.000 2.204 54 E HA 0.572 4.923 4.350 0.001 0.000 0.276 54 E C 0.048 176.636 176.600 -0.020 0.000 0.974 54 E CA -0.850 55.531 56.400 -0.031 0.000 0.815 54 E CB 1.990 31.680 29.700 -0.017 0.000 1.119 54 E HN 0.181 nan 8.360 nan 0.000 0.393 55 L N 3.458 124.668 121.223 -0.022 0.000 2.305 55 L HA 0.140 4.480 4.340 0.001 0.000 0.281 55 L C 0.053 176.943 176.870 0.034 0.000 1.085 55 L CA -0.346 54.488 54.840 -0.011 0.000 0.813 55 L CB 0.648 42.678 42.059 -0.047 0.000 1.157 55 L HN 0.682 nan 8.230 nan 0.000 0.436 56 H N 4.642 123.673 119.070 -0.066 0.000 3.198 56 H HA 0.150 4.707 4.556 0.001 0.000 0.255 56 H C 0.005 175.302 175.328 -0.053 0.000 1.729 56 H CA -0.285 55.736 56.048 -0.045 0.000 1.495 56 H CB 0.210 29.953 29.762 -0.031 0.000 1.807 56 H HN 0.765 nan 8.280 nan 0.000 0.554 57 G N 3.115 111.828 108.800 -0.145 0.000 2.322 57 G HA2 0.036 3.996 3.960 0.001 0.000 0.309 57 G HA3 0.036 3.996 3.960 0.001 0.000 0.309 57 G C 0.394 175.155 174.900 -0.232 0.000 1.121 57 G CA -0.609 44.355 45.100 -0.226 0.000 0.886 57 G HN 0.808 nan 8.290 nan 0.000 0.447 58 H N 0.958 119.888 119.070 -0.233 0.000 2.524 58 H HA 0.184 4.741 4.556 0.001 0.000 0.299 58 H C -0.144 175.087 175.328 -0.161 0.000 1.074 58 H CA -0.334 55.594 56.048 -0.201 0.000 1.115 58 H CB -0.380 29.261 29.762 -0.203 0.000 1.522 58 H HN 0.226 nan 8.280 nan 0.000 0.543 59 T N 1.742 116.128 114.554 -0.280 0.000 2.930 59 T HA 0.059 4.410 4.350 0.001 0.000 0.306 59 T C 0.380 175.040 174.700 -0.067 0.000 1.045 59 T CA 0.524 62.496 62.100 -0.213 0.000 1.134 59 T CB 1.527 70.266 68.868 -0.216 0.000 0.961 59 T HN 0.398 nan 8.240 nan 0.000 0.545 60 T N 1.272 115.831 114.554 0.009 0.000 2.945 60 T HA 0.230 4.580 4.350 0.001 0.000 0.286 60 T C 1.377 176.162 174.700 0.143 0.000 1.025 60 T CA -0.729 61.408 62.100 0.061 0.000 1.039 60 T CB 1.365 70.268 68.868 0.058 0.000 1.068 60 T HN 0.793 nan 8.240 nan 0.000 0.497 61 E N 1.190 121.473 120.200 0.139 0.000 2.110 61 E HA -0.184 4.167 4.350 0.001 0.000 0.193 61 E C 1.541 178.263 176.600 0.204 0.000 0.988 61 E CA 1.497 58.016 56.400 0.199 0.000 0.804 61 E CB 0.091 29.873 29.700 0.138 0.000 0.745 61 E HN 0.704 nan 8.360 nan 0.000 0.458 62 E N 0.993 121.282 120.200 0.149 0.000 2.031 62 E HA -0.228 4.123 4.350 0.001 0.000 0.193 62 E C 1.876 178.582 176.600 0.176 0.000 0.994 62 E CA 2.042 58.521 56.400 0.132 0.000 0.800 62 E CB -0.092 29.664 29.700 0.093 0.000 0.752 62 E HN 0.484 nan 8.360 nan 0.000 0.447 63 E N -0.777 119.552 120.200 0.214 0.000 2.358 63 E HA -0.139 4.211 4.350 0.001 0.000 0.195 63 E C 0.295 177.191 176.600 0.494 0.000 1.010 63 E CA -0.024 56.545 56.400 0.282 0.000 0.856 63 E CB -0.250 29.574 29.700 0.206 0.000 0.795 63 E HN 0.209 nan 8.360 nan 0.000 0.504 64 F N 4.061 124.175 119.950 0.273 0.000 2.659 64 F HA 0.166 4.693 4.527 0.000 0.000 0.360 64 F C 0.196 176.081 175.800 0.142 0.000 1.218 64 F CA -1.731 56.402 58.000 0.222 0.000 1.317 64 F CB -0.445 38.632 39.000 0.130 0.000 1.697 64 F HN -0.115 nan 8.300 nan 0.000 0.637 65 V N 1.058 121.061 119.914 0.150 0.000 3.441 65 V HA 0.390 4.510 4.120 0.001 0.000 0.300 65 V C 0.334 176.372 176.094 -0.093 0.000 1.062 65 V CA -1.065 61.242 62.300 0.013 0.000 1.064 65 V CB 0.621 32.486 31.823 0.070 0.000 1.197 65 V HN 0.511 nan 8.190 nan 0.000 0.451 66 E N 0.837 120.989 120.200 -0.079 0.000 2.442 66 E HA 0.490 4.840 4.350 0.001 0.000 0.262 66 E C 0.073 176.644 176.600 -0.049 0.000 1.004 66 E CA 0.957 57.315 56.400 -0.070 0.000 0.928 66 E CB 0.141 29.812 29.700 -0.049 0.000 0.937 66 E HN 1.559 nan 8.360 nan 0.000 0.446 67 G N 2.309 111.082 108.800 -0.044 0.000 2.327 67 G HA2 0.223 4.184 3.960 0.001 0.000 0.291 67 G HA3 0.223 4.184 3.960 0.001 0.000 0.291 67 G C -1.226 173.555 174.900 -0.199 0.000 1.290 67 G CA -0.670 44.320 45.100 -0.184 0.000 0.857 67 G HN 0.564 nan 8.290 nan 0.000 0.520 68 I N 0.967 121.355 120.570 -0.303 0.000 2.315 68 I HA 0.434 4.604 4.170 0.001 0.000 0.291 68 I C -0.734 175.182 176.117 -0.335 0.000 1.006 68 I CA -0.513 60.665 61.300 -0.205 0.000 1.265 68 I CB 0.901 38.851 38.000 -0.085 0.000 1.387 68 I HN 0.366 nan 8.210 nan 0.000 0.475 69 Y N 5.344 125.400 120.300 -0.407 0.000 2.487 69 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 69 Y C 0.085 175.721 175.900 -0.440 0.000 1.076 69 Y CA -0.751 57.077 58.100 -0.453 0.000 1.115 69 Y CB 1.697 39.669 38.460 -0.813 0.000 1.235 69 Y HN 0.388 nan 8.280 nan 0.000 0.468 70 K N 1.846 122.177 120.400 -0.115 0.000 2.426 70 K HA 0.670 4.991 4.320 0.001 0.000 0.254 70 K C -2.075 174.545 176.600 0.033 0.000 0.936 70 K CA -0.592 55.579 56.287 -0.193 0.000 0.801 70 K CB 1.443 33.529 32.500 -0.690 0.000 1.139 70 K HN 0.530 nan 8.250 nan 0.000 0.424 71 V N 3.869 123.838 119.914 0.092 0.000 2.357 71 V HA 0.282 4.402 4.120 0.001 0.000 0.284 71 V C -0.496 175.620 176.094 0.036 0.000 1.018 71 V CA -0.661 61.698 62.300 0.099 0.000 0.841 71 V CB 1.239 33.157 31.823 0.159 0.000 0.991 71 V HN 0.808 nan 8.190 nan 0.000 0.437 72 E N 4.678 124.896 120.200 0.030 0.000 2.145 72 E HA 0.590 4.941 4.350 0.001 0.000 0.270 72 E C -1.213 175.376 176.600 -0.018 0.000 0.906 72 E CA -0.539 55.830 56.400 -0.051 0.000 0.761 72 E CB 1.438 31.099 29.700 -0.064 0.000 1.116 72 E HN 0.634 nan 8.360 nan 0.000 0.408 73 I N 3.425 123.967 120.570 -0.047 0.000 2.362 73 I HA 0.136 4.307 4.170 0.001 0.000 0.289 73 I C -0.256 175.865 176.117 0.007 0.000 0.994 73 I CA -0.715 60.562 61.300 -0.038 0.000 1.158 73 I CB 1.457 39.398 38.000 -0.099 0.000 1.315 73 I HN 0.467 nan 8.210 nan 0.000 0.451 74 D N 4.831 125.254 120.400 0.039 0.000 2.551 74 D HA 0.016 4.656 4.640 0.001 0.000 0.223 74 D C 1.444 177.789 176.300 0.074 0.000 1.144 74 D CA -0.091 53.961 54.000 0.088 0.000 1.025 74 D CB 0.552 41.413 40.800 0.103 0.000 1.085 74 D HN 0.669 nan 8.370 nan 0.000 0.506 75 T N -0.136 114.467 114.554 0.082 0.000 2.904 75 T HA -0.149 4.201 4.350 0.001 0.000 0.267 75 T C 1.799 176.641 174.700 0.237 0.000 1.059 75 T CA 0.806 62.967 62.100 0.101 0.000 1.137 75 T CB 0.007 68.961 68.868 0.142 0.000 0.879 75 T HN 0.273 nan 8.240 nan 0.000 0.467 76 K N 1.152 121.687 120.400 0.226 0.000 2.026 76 K HA -0.051 4.269 4.320 0.001 0.000 0.208 76 K C 2.533 179.248 176.600 0.193 0.000 1.048 76 K CA 1.466 57.894 56.287 0.235 0.000 0.929 76 K CB -0.336 32.244 32.500 0.132 0.000 0.713 76 K HN 0.312 nan 8.250 nan 0.000 0.439 77 S N 0.005 115.784 115.700 0.133 0.000 2.399 77 S HA -0.163 4.308 4.470 0.001 0.000 0.231 77 S C 1.534 176.173 174.600 0.066 0.000 1.022 77 S CA 1.141 59.395 58.200 0.091 0.000 0.983 77 S CB -0.464 62.782 63.200 0.076 0.000 0.803 77 S HN 0.422 nan 8.310 nan 0.000 0.480 78 Y N 0.905 121.156 120.300 -0.081 0.000 2.097 78 Y HA -0.220 4.331 4.550 0.001 0.000 0.282 78 Y C 1.874 177.647 175.900 -0.212 0.000 1.152 78 Y CA 1.435 59.396 58.100 -0.231 0.000 1.136 78 Y CB -0.593 37.602 38.460 -0.443 0.000 0.975 78 Y HN 0.288 nan 8.280 nan 0.000 0.498 79 W N 0.649 121.964 121.300 0.025 0.000 2.388 79 W HA -0.104 4.557 4.660 0.001 0.000 0.294 79 W C 2.471 178.943 176.519 -0.079 0.000 1.212 79 W CA 1.112 58.426 57.345 -0.051 0.000 1.271 79 W CB -0.178 29.332 29.460 0.084 0.000 1.126 79 W HN -0.109 nan 8.180 nan 0.000 0.535 80 K N 0.123 120.630 120.400 0.178 0.000 2.097 80 K HA -0.142 4.178 4.320 0.001 0.000 0.206 80 K C 2.180 178.798 176.600 0.029 0.000 1.049 80 K CA 1.374 57.721 56.287 0.099 0.000 0.933 80 K CB -0.475 32.074 32.500 0.081 0.000 0.717 80 K HN 0.109 nan 8.250 nan 0.000 0.442 81 A N 0.816 123.616 122.820 -0.034 0.000 2.067 81 A HA -0.074 4.247 4.320 0.001 0.000 0.219 81 A C 1.755 179.286 177.584 -0.088 0.000 1.158 81 A CA 1.077 53.072 52.037 -0.071 0.000 0.661 81 A CB -0.254 18.681 19.000 -0.107 0.000 0.801 81 A HN 0.191 nan 8.150 nan 0.000 0.452 82 L N -1.469 119.693 121.223 -0.103 0.000 2.628 82 L HA 0.260 4.600 4.340 0.001 0.000 0.229 82 L C 1.539 178.428 176.870 0.032 0.000 1.137 82 L CA 0.504 55.310 54.840 -0.057 0.000 0.909 82 L CB 0.140 42.145 42.059 -0.090 0.000 1.137 82 L HN 0.543 nan 8.230 nan 0.000 0.470 83 G N 0.699 109.524 108.800 0.041 0.000 2.157 83 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 83 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 83 G C 0.091 175.036 174.900 0.075 0.000 0.979 83 G CA -0.191 44.939 45.100 0.051 0.000 0.650 83 G HN 0.262 nan 8.290 nan 0.000 0.529 84 I N 1.506 122.150 120.570 0.122 0.000 2.412 84 I HA 0.479 4.649 4.170 0.001 0.000 0.296 84 I C 0.184 176.372 176.117 0.119 0.000 0.987 84 I CA -0.650 60.722 61.300 0.120 0.000 1.180 84 I CB 2.067 40.160 38.000 0.155 0.000 1.340 84 I HN 0.017 nan 8.210 nan 0.000 0.455 85 S N 7.460 123.203 115.700 0.072 0.000 2.423 85 S HA 0.405 4.876 4.470 0.001 0.000 0.317 85 S C -2.144 172.454 174.600 -0.003 0.000 1.065 85 S CA -1.027 57.205 58.200 0.054 0.000 1.111 85 S CB 0.418 63.647 63.200 0.048 0.000 0.968 85 S HN 0.422 nan 8.310 nan 0.000 0.474 86 P HA 0.366 nan 4.420 nan 0.000 0.281 86 P C 0.539 177.649 177.300 -0.316 0.000 1.281 86 P CA -0.773 62.201 63.100 -0.211 0.000 0.811 86 P CB 0.725 32.390 31.700 -0.059 0.000 1.154 87 F N 0.163 119.659 119.950 -0.757 0.000 2.149 87 F HA 0.034 4.561 4.527 0.001 0.000 0.294 87 F C 1.003 176.523 175.800 -0.468 0.000 1.095 87 F CA 1.024 58.536 58.000 -0.814 0.000 1.276 87 F CB -0.760 37.523 39.000 -1.195 0.000 1.023 87 F HN 0.278 nan 8.300 nan 0.000 0.480 88 H N 0.360 119.364 119.070 -0.110 0.000 2.511 88 H HA 0.153 4.710 4.556 0.001 0.000 0.346 88 H C 1.225 176.472 175.328 -0.135 0.000 1.128 88 H CA -0.168 55.815 56.048 -0.108 0.000 1.342 88 H CB 0.760 30.622 29.762 0.166 0.000 1.470 88 H HN 0.038 nan 8.280 nan 0.000 0.546 89 E N 1.541 121.667 120.200 -0.124 0.000 2.107 89 E HA -0.068 4.283 4.350 0.001 0.000 0.191 89 E C 0.373 176.921 176.600 -0.088 0.000 0.982 89 E CA 1.143 57.435 56.400 -0.179 0.000 0.809 89 E CB 0.170 29.656 29.700 -0.356 0.000 0.756 89 E HN 0.786 nan 8.360 nan 0.000 0.459 90 H N -3.479 115.620 119.070 0.048 0.000 2.887 90 H HA 0.644 5.201 4.556 0.001 0.000 0.290 90 H C -1.400 173.845 175.328 -0.138 0.000 1.429 90 H CA -0.891 55.145 56.048 -0.020 0.000 1.137 90 H CB 0.942 30.689 29.762 -0.025 0.000 1.824 90 H HN -0.064 nan 8.280 nan 0.000 0.520 91 A N 1.185 123.975 122.820 -0.050 0.000 2.304 91 A HA 0.467 4.788 4.320 0.001 0.000 0.314 91 A C -0.635 176.896 177.584 -0.090 0.000 1.187 91 A CA -0.638 51.160 52.037 -0.398 0.000 0.810 91 A CB 0.976 19.410 19.000 -0.944 0.000 1.183 91 A HN 0.610 nan 8.150 nan 0.000 0.487 92 E N 0.990 121.214 120.200 0.039 0.000 2.183 92 E HA 0.567 4.917 4.350 0.001 0.000 0.271 92 E C -1.230 175.414 176.600 0.073 0.000 0.919 92 E CA -0.709 55.711 56.400 0.032 0.000 0.781 92 E CB 2.424 32.147 29.700 0.039 0.000 1.140 92 E HN 0.371 nan 8.360 nan 0.000 0.402 93 V N 3.280 123.242 119.914 0.081 0.000 2.483 93 V HA 0.350 4.470 4.120 0.001 0.000 0.297 93 V C -0.656 175.576 176.094 0.229 0.000 1.027 93 V CA -0.805 61.596 62.300 0.168 0.000 0.855 93 V CB 1.690 33.617 31.823 0.173 0.000 0.995 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 V N 6.326 126.378 119.914 0.231 0.000 2.540 94 V HA 0.756 4.877 4.120 0.001 0.000 0.302 94 V C -0.684 175.593 176.094 0.304 0.000 1.035 94 V CA -0.559 61.842 62.300 0.168 0.000 0.873 94 V CB 1.432 33.309 31.823 0.090 0.000 0.992 94 V HN 0.841 nan 8.190 nan 0.000 0.428 95 F N 0.736 120.745 119.950 0.099 0.000 2.665 95 F HA 0.684 5.211 4.527 0.001 0.000 0.308 95 F C -0.402 175.449 175.800 0.086 0.000 1.112 95 F CA -0.916 57.129 58.000 0.075 0.000 0.972 95 F CB 1.062 40.081 39.000 0.033 0.000 1.295 95 F HN 0.254 nan 8.300 nan 0.000 0.440 96 T N 2.361 117.015 114.554 0.166 0.000 2.832 96 T HA 0.673 5.023 4.350 0.001 0.000 0.296 96 T C -0.057 174.729 174.700 0.142 0.000 0.968 96 T CA 0.194 62.345 62.100 0.085 0.000 1.107 96 T CB 0.882 69.798 68.868 0.080 0.000 0.916 96 T HN 0.933 nan 8.240 nan 0.000 0.517 97 A N 3.465 126.300 122.820 0.025 0.000 2.374 97 A HA 0.681 5.001 4.320 0.001 0.000 0.317 97 A C 0.515 178.046 177.584 -0.088 0.000 1.094 97 A CA -0.901 51.059 52.037 -0.128 0.000 0.765 97 A CB 0.541 19.205 19.000 -0.559 0.000 1.268 97 A HN 0.833 nan 8.150 nan 0.000 0.438 98 N N 0.754 119.482 118.700 0.047 0.000 2.725 98 N HA -0.188 4.553 4.740 0.001 0.000 0.249 98 N C 0.404 175.918 175.510 0.006 0.000 1.103 98 N CA 1.260 54.311 53.050 0.003 0.000 0.707 98 N CB -0.749 37.626 38.487 -0.187 0.000 1.043 98 N HN 0.951 nan 8.380 nan 0.000 0.553 99 D N -0.705 119.721 120.400 0.044 0.000 2.269 99 D HA -0.031 4.609 4.640 0.001 0.000 0.208 99 D C 0.424 176.739 176.300 0.024 0.000 0.963 99 D CA 0.893 54.909 54.000 0.026 0.000 0.864 99 D CB -0.136 40.686 40.800 0.037 0.000 0.936 99 D HN 0.197 nan 8.370 nan 0.000 0.505 100 S N -0.425 115.296 115.700 0.035 0.000 2.711 100 S HA 0.593 5.063 4.470 0.001 0.000 0.247 100 S C 0.457 175.069 174.600 0.019 0.000 1.079 100 S CA -0.244 57.971 58.200 0.024 0.000 1.050 100 S CB 0.930 64.146 63.200 0.027 0.000 0.885 100 S HN 0.762 nan 8.310 nan 0.000 0.498 101 G N 2.338 111.147 108.800 0.016 0.000 2.497 101 G HA2 0.027 3.988 3.960 0.001 0.000 0.686 101 G HA3 0.027 3.988 3.960 0.001 0.000 0.686 101 G C -3.603 171.308 174.900 0.017 0.000 1.288 101 G CA -1.346 43.761 45.100 0.012 0.000 0.899 101 G HN 0.049 nan 8.290 nan 0.000 0.608 102 P HA 0.410 nan 4.420 nan 0.000 0.267 102 P C -0.197 177.123 177.300 0.033 0.000 1.205 102 P CA 0.083 63.207 63.100 0.040 0.000 0.765 102 P CB 0.602 32.334 31.700 0.054 0.000 0.828 103 R N 2.590 123.125 120.500 0.058 0.000 2.867 103 R HA 0.516 4.857 4.340 0.001 0.000 0.268 103 R C 0.041 176.293 176.300 -0.080 0.000 1.014 103 R CA -0.982 55.045 56.100 -0.121 0.000 0.946 103 R CB 1.746 31.803 30.300 -0.406 0.000 1.208 103 R HN 0.450 nan 8.270 nan 0.000 0.477 104 R N 1.011 121.380 120.500 -0.219 0.000 2.346 104 R HA 0.434 4.774 4.340 0.001 0.000 0.311 104 R C -0.835 175.276 176.300 -0.316 0.000 0.983 104 R CA -0.472 55.567 56.100 -0.102 0.000 0.880 104 R CB 1.092 31.358 30.300 -0.057 0.000 1.100 104 R HN 0.447 nan 8.270 nan 0.000 0.453 105 Y N 0.197 120.522 120.300 0.041 0.000 2.364 105 Y HA 0.303 4.853 4.550 0.001 0.000 0.340 105 Y C 0.219 176.074 175.900 -0.075 0.000 0.975 105 Y CA -0.620 57.465 58.100 -0.024 0.000 1.089 105 Y CB 2.603 41.060 38.460 -0.006 0.000 1.192 105 Y HN 0.399 nan 8.280 nan 0.000 0.454 106 T N 5.243 119.815 114.554 0.030 0.000 2.815 106 T HA 0.451 4.802 4.350 0.001 0.000 0.289 106 T C -0.656 174.022 174.700 -0.038 0.000 1.000 106 T CA -0.515 61.578 62.100 -0.012 0.000 0.958 106 T CB 0.246 69.098 68.868 -0.026 0.000 0.944 106 T HN 0.242 nan 8.240 nan 0.000 0.442 107 I N 3.573 124.110 120.570 -0.056 0.000 2.304 107 I HA 0.531 4.701 4.170 0.001 0.000 0.291 107 I C 0.557 176.647 176.117 -0.045 0.000 1.018 107 I CA -1.035 60.218 61.300 -0.079 0.000 1.260 107 I CB 0.313 38.259 38.000 -0.090 0.000 1.390 107 I HN 0.625 nan 8.210 nan 0.000 0.475 108 A N 5.747 128.547 122.820 -0.032 0.000 2.317 108 A HA 0.900 5.220 4.320 0.001 0.000 0.327 108 A C -0.227 177.355 177.584 -0.003 0.000 1.178 108 A CA -0.504 51.520 52.037 -0.020 0.000 0.817 108 A CB 1.206 20.198 19.000 -0.013 0.000 1.189 108 A HN 0.800 nan 8.150 nan 0.000 0.489 109 A N 1.713 124.527 122.820 -0.010 0.000 2.356 109 A HA 0.663 4.983 4.320 0.001 0.000 0.310 109 A C -1.215 176.382 177.584 0.023 0.000 1.075 109 A CA -0.422 51.624 52.037 0.015 0.000 0.746 109 A CB 1.043 20.024 19.000 -0.033 0.000 1.221 109 A HN 1.409 nan 8.150 nan 0.000 0.443 110 L N 3.387 124.661 121.223 0.084 0.000 2.305 110 L HA 0.645 4.986 4.340 0.001 0.000 0.284 110 L C -1.181 175.801 176.870 0.187 0.000 1.013 110 L CA -0.238 54.662 54.840 0.101 0.000 0.819 110 L CB 0.943 43.059 42.059 0.095 0.000 1.227 110 L HN 0.620 nan 8.230 nan 0.000 0.417 111 L N 4.522 125.871 121.223 0.210 0.000 2.307 111 L HA 0.657 4.998 4.340 0.001 0.000 0.284 111 L C -0.085 177.131 176.870 0.577 0.000 1.023 111 L CA -0.332 54.745 54.840 0.396 0.000 0.810 111 L CB 1.632 43.875 42.059 0.307 0.000 1.231 111 L HN 0.627 nan 8.230 nan 0.000 0.423 112 S N 2.297 118.303 115.700 0.509 0.000 2.599 112 S HA 0.451 4.922 4.470 0.001 0.000 0.294 112 S C -2.007 172.551 174.600 -0.071 0.000 1.094 112 S CA -1.030 57.326 58.200 0.260 0.000 0.931 112 S CB 2.373 65.665 63.200 0.153 0.000 1.093 112 S HN 0.360 nan 8.310 nan 0.000 0.488 113 P HA -0.078 nan 4.420 nan 0.000 0.216 113 P C 0.058 177.263 177.300 -0.158 0.000 1.150 113 P CA 1.434 64.099 63.100 -0.724 0.000 0.843 113 P CB 0.056 31.456 31.700 -0.499 0.000 0.787 114 Y N -1.930 118.313 120.300 -0.095 0.000 2.660 114 Y HA 0.472 5.023 4.550 0.001 0.000 0.254 114 Y C 0.582 176.547 175.900 0.108 0.000 1.176 114 Y CA -0.133 57.947 58.100 -0.034 0.000 1.195 114 Y CB 0.541 38.896 38.460 -0.175 0.000 1.190 114 Y HN -0.177 nan 8.280 nan 0.000 0.535 115 S N 0.157 116.063 115.700 0.344 0.000 2.543 115 S HA 0.633 5.103 4.470 0.001 0.000 0.274 115 S C -1.774 172.997 174.600 0.286 0.000 1.149 115 S CA -0.514 57.845 58.200 0.264 0.000 0.866 115 S CB 0.679 63.950 63.200 0.118 0.000 1.111 115 S HN 0.197 nan 8.310 nan 0.000 0.457 116 Y N 0.331 120.681 120.300 0.083 0.000 2.597 116 Y HA 0.843 5.394 4.550 0.001 0.000 0.340 116 Y C -0.667 175.248 175.900 0.024 0.000 1.097 116 Y CA -0.792 57.338 58.100 0.049 0.000 1.037 116 Y CB 1.099 39.563 38.460 0.006 0.000 1.305 116 Y HN 0.687 nan 8.280 nan 0.000 0.463 117 S N 0.845 116.666 115.700 0.201 0.000 2.542 117 S HA 0.797 5.268 4.470 0.001 0.000 0.293 117 S C -1.119 173.594 174.600 0.187 0.000 1.089 117 S CA -0.503 57.762 58.200 0.109 0.000 0.961 117 S CB 1.967 65.200 63.200 0.056 0.000 1.062 117 S HN 1.087 nan 8.310 nan 0.000 0.483 118 T N 1.489 116.129 114.554 0.143 0.000 2.886 118 T HA 0.728 5.079 4.350 0.001 0.000 0.292 118 T C -1.143 173.590 174.700 0.056 0.000 1.012 118 T CA -0.195 61.974 62.100 0.114 0.000 0.982 118 T CB 1.591 70.546 68.868 0.145 0.000 1.018 118 T HN 0.815 nan 8.240 nan 0.000 0.451 119 T N 2.713 117.282 114.554 0.025 0.000 2.906 119 T HA 0.806 5.157 4.350 0.001 0.000 0.295 119 T C -1.043 173.642 174.700 -0.024 0.000 1.061 119 T CA -0.678 61.425 62.100 0.005 0.000 1.000 119 T CB 1.661 70.533 68.868 0.006 0.000 1.103 119 T HN 0.875 nan 8.240 nan 0.000 0.486 120 A N 1.690 124.490 122.820 -0.033 0.000 2.355 120 A HA 0.800 5.120 4.320 0.001 0.000 0.317 120 A C -0.885 176.679 177.584 -0.033 0.000 1.094 120 A CA -0.627 51.376 52.037 -0.056 0.000 0.764 120 A CB 1.116 20.058 19.000 -0.097 0.000 1.230 120 A HN 0.650 nan 8.150 nan 0.000 0.448 121 V N 2.788 122.680 119.914 -0.037 0.000 2.417 121 V HA 0.483 4.604 4.120 0.001 0.000 0.291 121 V C -0.466 175.578 176.094 -0.082 0.000 1.024 121 V CA -0.449 61.823 62.300 -0.046 0.000 0.861 121 V CB 1.538 33.335 31.823 -0.043 0.000 0.985 121 V HN 0.648 nan 8.190 nan 0.000 0.436 122 V N 4.414 124.259 119.914 -0.114 0.000 2.409 122 V HA 0.642 4.762 4.120 0.001 0.000 0.291 122 V C 0.180 176.153 176.094 -0.202 0.000 1.020 122 V CA -0.390 61.759 62.300 -0.252 0.000 0.848 122 V CB 1.980 33.668 31.823 -0.225 0.000 0.990 122 V HN 1.018 nan 8.190 nan 0.000 0.430 123 T N 0.637 115.053 114.554 -0.231 0.000 2.887 123 T HA 0.518 4.868 4.350 0.001 0.000 0.288 123 T C -0.541 174.074 174.700 -0.141 0.000 1.021 123 T CA -0.814 61.200 62.100 -0.144 0.000 1.000 123 T CB 1.975 70.784 68.868 -0.099 0.000 1.034 123 T HN 0.418 nan 8.240 nan 0.000 0.467 124 N N 3.476 122.122 118.700 -0.089 0.000 2.609 124 N HA 0.391 5.131 4.740 0.001 0.000 0.234 124 N C -1.752 173.733 175.510 -0.041 0.000 1.001 124 N CA -1.557 51.454 53.050 -0.065 0.000 0.926 124 N CB 0.226 38.685 38.487 -0.047 0.000 1.130 124 N HN 0.652 nan 8.380 nan 0.000 0.510 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 125 P CB 0.000 31.694 31.700 -0.010 0.000 0.726