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 1ict_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT 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 0.000 175.005 174.990 0.025 0.000 1.270 10 C CA 0.000 59.038 59.018 0.034 0.000 1.963 10 C CB 0.000 27.755 27.740 0.025 0.000 2.134 11 P HA 0.174 nan 4.420 nan 0.000 0.240 11 P C -0.097 177.211 177.300 0.013 0.000 1.190 11 P CA 0.810 63.938 63.100 0.047 0.000 0.781 11 P CB 0.415 32.182 31.700 0.112 0.000 0.931 12 L N 0.200 121.349 121.223 -0.124 0.000 2.492 12 L HA 0.464 4.805 4.340 0.001 0.000 0.258 12 L C -0.853 175.936 176.870 -0.135 0.000 1.028 12 L CA -0.622 54.116 54.840 -0.171 0.000 0.900 12 L CB 1.035 42.794 42.059 -0.501 0.000 1.191 12 L HN -0.262 nan 8.230 nan 0.000 0.459 13 M N 3.474 123.013 119.600 -0.102 0.000 2.423 13 M HA 0.705 5.185 4.480 0.001 0.000 0.335 13 M C -0.732 175.473 176.300 -0.159 0.000 1.177 13 M CA -0.674 54.515 55.300 -0.186 0.000 1.038 13 M CB 2.181 34.660 32.600 -0.201 0.000 1.641 13 M HN 0.245 nan 8.290 nan 0.000 0.455 14 V N 1.667 121.459 119.914 -0.203 0.000 2.914 14 V HA 0.616 4.736 4.120 0.001 0.000 0.314 14 V C -0.723 175.282 176.094 -0.149 0.000 1.084 14 V CA -0.935 61.281 62.300 -0.141 0.000 0.963 14 V CB 2.524 34.279 31.823 -0.114 0.000 1.025 14 V HN 0.740 nan 8.190 nan 0.000 0.432 15 K N 2.017 122.356 120.400 -0.103 0.000 2.513 15 K HA 0.752 5.072 4.320 0.001 0.000 0.251 15 K C -1.870 174.682 176.600 -0.081 0.000 0.939 15 K CA -0.586 55.648 56.287 -0.088 0.000 0.793 15 K CB 2.609 35.072 32.500 -0.063 0.000 1.241 15 K HN 0.402 nan 8.250 nan 0.000 0.431 16 V N 3.807 123.661 119.914 -0.100 0.000 2.604 16 V HA 0.566 4.687 4.120 0.001 0.000 0.305 16 V C -0.703 175.322 176.094 -0.114 0.000 1.043 16 V CA -0.920 61.302 62.300 -0.129 0.000 0.888 16 V CB 1.843 33.535 31.823 -0.218 0.000 0.995 16 V HN 0.600 nan 8.190 nan 0.000 0.429 17 L N 3.061 124.234 121.223 -0.084 0.000 2.439 17 L HA 0.489 4.829 4.340 0.001 0.000 0.270 17 L C -0.877 175.997 176.870 0.006 0.000 0.972 17 L CA -0.464 54.356 54.840 -0.034 0.000 0.836 17 L CB 2.169 44.233 42.059 0.008 0.000 1.255 17 L HN 0.608 nan 8.230 nan 0.000 0.404 18 D N 2.292 122.708 120.400 0.028 0.000 2.343 18 D HA 0.264 4.904 4.640 0.001 0.000 0.255 18 D C 0.456 176.876 176.300 0.200 0.000 1.187 18 D CA 0.094 54.197 54.000 0.172 0.000 0.875 18 D CB 2.170 43.108 40.800 0.230 0.000 1.136 18 D HN 0.669 nan 8.370 nan 0.000 0.469 19 A N 3.482 126.452 122.820 0.250 0.000 2.303 19 A HA 0.096 4.416 4.320 0.001 0.000 0.217 19 A C 1.907 179.593 177.584 0.170 0.000 1.205 19 A CA -0.005 52.136 52.037 0.173 0.000 0.875 19 A CB 0.283 19.370 19.000 0.144 0.000 0.910 19 A HN 0.482 nan 8.150 nan 0.000 0.501 20 V N -0.024 120.036 119.914 0.243 0.000 2.407 20 V HA -0.111 4.010 4.120 0.001 0.000 0.245 20 V C 2.316 178.509 176.094 0.165 0.000 1.041 20 V CA 1.834 64.245 62.300 0.186 0.000 1.040 20 V CB -0.638 31.316 31.823 0.218 0.000 0.671 20 V HN 0.531 nan 8.190 nan 0.000 0.455 21 R N -0.091 120.527 120.500 0.196 0.000 2.308 21 R HA 0.323 4.663 4.340 0.001 0.000 0.202 21 R C 1.544 177.909 176.300 0.109 0.000 0.898 21 R CA 0.656 56.841 56.100 0.142 0.000 1.046 21 R CB 0.433 30.825 30.300 0.152 0.000 1.026 21 R HN 0.530 nan 8.270 nan 0.000 0.512 22 G N 1.944 110.813 108.800 0.115 0.000 2.160 22 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 22 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 22 G C -0.025 174.918 174.900 0.072 0.000 1.022 22 G CA 0.485 45.636 45.100 0.084 0.000 0.741 22 G HN 0.444 nan 8.290 nan 0.000 0.508 23 S N -1.482 114.269 115.700 0.084 0.000 2.671 23 S HA 0.891 5.361 4.470 0.001 0.000 0.299 23 S C -2.964 171.670 174.600 0.056 0.000 1.116 23 S CA -1.847 56.392 58.200 0.066 0.000 0.912 23 S CB 3.009 66.252 63.200 0.073 0.000 1.130 23 S HN 0.052 nan 8.310 nan 0.000 0.501 24 P HA 0.395 nan 4.420 nan 0.000 0.274 24 P C -1.169 176.133 177.300 0.004 0.000 1.231 24 P CA -0.346 62.758 63.100 0.007 0.000 0.790 24 P CB 0.385 32.089 31.700 0.006 0.000 0.951 25 A N 3.600 126.370 122.820 -0.084 0.000 2.415 25 A HA 0.328 4.649 4.320 0.001 0.000 0.309 25 A C 0.107 177.654 177.584 -0.062 0.000 1.356 25 A CA -0.345 51.584 52.037 -0.181 0.000 0.998 25 A CB -1.080 17.534 19.000 -0.642 0.000 1.145 25 A HN 0.465 nan 8.150 nan 0.000 0.545 26 I N 2.055 122.683 120.570 0.096 0.000 2.474 26 I HA 0.114 4.284 4.170 0.001 0.000 0.287 26 I C 0.299 176.465 176.117 0.083 0.000 1.048 26 I CA -0.013 61.326 61.300 0.064 0.000 1.383 26 I CB 0.503 38.534 38.000 0.052 0.000 1.412 26 I HN 0.777 nan 8.210 nan 0.000 0.531 27 N N 2.739 121.453 118.700 0.023 0.000 2.758 27 N HA -0.134 4.606 4.740 0.001 0.000 0.248 27 N C -1.059 174.463 175.510 0.021 0.000 1.076 27 N CA 0.343 53.401 53.050 0.013 0.000 0.696 27 N CB -1.044 37.452 38.487 0.015 0.000 0.979 27 N HN 0.255 nan 8.380 nan 0.000 0.550 28 V N 0.125 120.024 119.914 -0.025 0.000 2.432 28 V HA 0.678 4.799 4.120 0.001 0.000 0.275 28 V C 1.021 177.071 176.094 -0.073 0.000 1.043 28 V CA -0.678 61.586 62.300 -0.061 0.000 0.925 28 V CB 1.430 33.139 31.823 -0.190 0.000 0.985 28 V HN 0.410 nan 8.190 nan 0.000 0.466 29 A N 5.240 128.031 122.820 -0.048 0.000 2.477 29 A HA 0.573 4.893 4.320 0.001 0.000 0.246 29 A C -0.312 177.213 177.584 -0.099 0.000 1.078 29 A CA -0.058 51.939 52.037 -0.067 0.000 0.770 29 A CB 0.321 19.331 19.000 0.017 0.000 1.011 29 A HN 0.739 nan 8.150 nan 0.000 0.494 30 V N 4.520 124.305 119.914 -0.215 0.000 2.577 30 V HA 0.379 4.499 4.120 0.001 0.000 0.303 30 V C -0.794 175.071 176.094 -0.382 0.000 1.042 30 V CA -0.568 61.616 62.300 -0.193 0.000 0.872 30 V CB 1.763 33.493 31.823 -0.155 0.000 0.998 30 V HN 0.943 nan 8.190 nan 0.000 0.423 31 H N 3.268 122.288 119.070 -0.083 0.000 2.800 31 H HA 0.461 5.017 4.556 0.001 0.000 0.322 31 H C -0.874 174.336 175.328 -0.197 0.000 0.979 31 H CA -0.319 55.623 56.048 -0.177 0.000 1.277 31 H CB 2.193 31.845 29.762 -0.183 0.000 1.484 31 H HN 0.426 nan 8.280 nan 0.000 0.512 32 V N 5.086 124.937 119.914 -0.104 0.000 2.465 32 V HA 0.267 4.387 4.120 0.001 0.000 0.279 32 V C 0.018 176.067 176.094 -0.076 0.000 1.045 32 V CA -0.280 62.048 62.300 0.046 0.000 0.938 32 V CB 0.421 32.385 31.823 0.234 0.000 0.986 32 V HN 0.408 nan 8.190 nan 0.000 0.467 33 F N 3.001 123.038 119.950 0.145 0.000 2.556 33 F HA 0.759 5.287 4.527 0.000 0.000 0.327 33 F C 0.259 176.156 175.800 0.163 0.000 1.059 33 F CA -0.846 57.252 58.000 0.163 0.000 0.953 33 F CB 1.897 40.877 39.000 -0.034 0.000 1.227 33 F HN 0.365 nan 8.300 nan 0.000 0.478 34 R N 1.838 122.553 120.500 0.358 0.000 2.532 34 R HA 0.412 4.753 4.340 0.001 0.000 0.297 34 R C -1.166 175.124 176.300 -0.017 0.000 0.984 34 R CA -1.053 54.961 56.100 -0.143 0.000 0.884 34 R CB 1.319 31.465 30.300 -0.256 0.000 1.182 34 R HN 0.468 nan 8.270 nan 0.000 0.442 35 K N 3.657 123.933 120.400 -0.207 0.000 2.430 35 K HA 0.110 4.431 4.320 0.001 0.000 0.280 35 K C -0.446 175.989 176.600 -0.275 0.000 1.063 35 K CA 0.486 56.548 56.287 -0.374 0.000 1.071 35 K CB 0.401 32.644 32.500 -0.428 0.000 0.899 35 K HN 0.651 nan 8.250 nan 0.000 0.473 36 A N 4.087 126.771 122.820 -0.226 0.000 2.267 36 A HA 0.483 4.804 4.320 0.001 0.000 0.276 36 A C 1.200 178.692 177.584 -0.153 0.000 1.336 36 A CA 0.548 52.504 52.037 -0.135 0.000 0.815 36 A CB -0.420 18.527 19.000 -0.089 0.000 1.256 36 A HN 0.892 nan 8.150 nan 0.000 0.512 37 A N -1.589 121.169 122.820 -0.105 0.000 1.911 37 A HA 0.113 4.433 4.320 0.001 0.000 0.212 37 A C 0.921 178.441 177.584 -0.107 0.000 1.189 37 A CA 1.285 53.264 52.037 -0.096 0.000 0.639 37 A CB -0.304 18.659 19.000 -0.062 0.000 0.839 37 A HN 0.612 nan 8.150 nan 0.000 0.449 38 D N 1.320 121.660 120.400 -0.099 0.000 2.676 38 D HA 0.165 4.805 4.640 0.001 0.000 0.239 38 D C -0.512 175.704 176.300 -0.140 0.000 1.213 38 D CA 0.137 54.078 54.000 -0.099 0.000 0.835 38 D CB -0.279 40.480 40.800 -0.069 0.000 1.009 38 D HN 0.260 nan 8.370 nan 0.000 0.479 39 D N 0.247 120.531 120.400 -0.194 0.000 2.860 39 D HA -0.164 4.476 4.640 0.001 0.000 0.229 39 D C -0.015 176.065 176.300 -0.368 0.000 1.169 39 D CA 1.102 54.931 54.000 -0.285 0.000 0.737 39 D CB -1.365 39.299 40.800 -0.227 0.000 1.080 39 D HN 0.349 nan 8.370 nan 0.000 0.424 40 T N -3.643 110.722 114.554 -0.315 0.000 2.912 40 T HA 0.518 4.868 4.350 0.001 0.000 0.288 40 T C 0.098 174.634 174.700 -0.273 0.000 1.030 40 T CA -0.914 61.015 62.100 -0.285 0.000 1.020 40 T CB 1.098 69.901 68.868 -0.108 0.000 1.056 40 T HN 0.121 nan 8.240 nan 0.000 0.480 41 W N 2.138 123.407 121.300 -0.050 0.000 2.666 41 W HA 0.271 4.932 4.660 0.001 0.000 0.365 41 W C 0.907 177.506 176.519 0.133 0.000 1.224 41 W CA -0.485 56.847 57.345 -0.022 0.000 1.515 41 W CB 0.263 29.587 29.460 -0.227 0.000 1.562 41 W HN 0.655 nan 8.180 nan 0.000 0.455 42 E N 5.714 126.155 120.200 0.401 0.000 2.174 42 E HA 0.252 4.603 4.350 0.001 0.000 0.282 42 E C -2.264 174.571 176.600 0.391 0.000 0.992 42 E CA -2.469 54.122 56.400 0.318 0.000 0.803 42 E CB 1.257 31.059 29.700 0.169 0.000 1.090 42 E HN 0.028 nan 8.360 nan 0.000 0.396 43 P HA -0.056 nan 4.420 nan 0.000 0.262 43 P C -0.782 176.599 177.300 0.135 0.000 1.182 43 P CA 0.424 63.561 63.100 0.063 0.000 0.761 43 P CB 0.166 31.876 31.700 0.017 0.000 0.795 44 F N 3.924 123.833 119.950 -0.068 0.000 2.532 44 F HA 0.573 5.101 4.527 0.000 0.000 0.278 44 F C 0.359 176.154 175.800 -0.009 0.000 0.975 44 F CA 0.730 58.753 58.000 0.037 0.000 1.292 44 F CB 0.258 39.362 39.000 0.175 0.000 1.112 44 F HN 0.376 nan 8.300 nan 0.000 0.703 45 A N -0.500 122.259 122.820 -0.102 0.000 2.540 45 A HA 0.689 5.010 4.320 0.001 0.000 0.291 45 A C -1.143 176.352 177.584 -0.149 0.000 1.083 45 A CA 0.045 51.953 52.037 -0.214 0.000 0.650 45 A CB 0.584 19.406 19.000 -0.296 0.000 1.292 45 A HN 0.644 nan 8.150 nan 0.000 0.435 46 S N -1.327 114.262 115.700 -0.185 0.000 2.611 46 S HA 0.927 5.398 4.470 0.001 0.000 0.270 46 S C -0.244 174.212 174.600 -0.240 0.000 1.131 46 S CA 0.159 58.193 58.200 -0.278 0.000 0.826 46 S CB 0.844 63.797 63.200 -0.412 0.000 1.095 46 S HN 2.747 nan 8.310 nan 0.000 0.461 47 G N 0.406 109.037 108.800 -0.282 0.000 2.348 47 G HA2 0.600 4.561 3.960 0.001 0.000 0.296 47 G HA3 0.600 4.561 3.960 0.001 0.000 0.296 47 G C -2.395 172.398 174.900 -0.179 0.000 1.258 47 G CA -0.901 44.087 45.100 -0.188 0.000 0.868 47 G HN 0.759 nan 8.290 nan 0.000 0.488 48 K N 0.309 120.639 120.400 -0.117 0.000 2.464 48 K HA 0.596 4.916 4.320 0.001 0.000 0.253 48 K C -0.283 176.274 176.600 -0.071 0.000 0.933 48 K CA -0.703 55.528 56.287 -0.093 0.000 0.801 48 K CB 2.213 34.673 32.500 -0.066 0.000 1.271 48 K HN 0.791 nan 8.250 nan 0.000 0.430 49 T N -0.545 113.967 114.554 -0.071 0.000 2.940 49 T HA 0.083 4.434 4.350 0.001 0.000 0.309 49 T C 0.789 175.473 174.700 -0.027 0.000 1.056 49 T CA -0.701 61.364 62.100 -0.058 0.000 1.137 49 T CB 0.687 69.508 68.868 -0.078 0.000 0.976 49 T HN 0.586 nan 8.240 nan 0.000 0.547 50 S N 1.618 117.314 115.700 -0.006 0.000 2.625 50 S HA 0.150 4.620 4.470 0.001 0.000 0.262 50 S C 1.446 176.050 174.600 0.008 0.000 1.223 50 S CA -0.365 57.841 58.200 0.010 0.000 0.993 50 S CB 0.339 63.561 63.200 0.037 0.000 1.051 50 S HN 0.878 nan 8.310 nan 0.000 0.562 51 E N 0.520 120.726 120.200 0.011 0.000 2.153 51 E HA -0.151 4.200 4.350 0.001 0.000 0.194 51 E C 1.691 178.300 176.600 0.014 0.000 0.988 51 E CA 1.412 57.818 56.400 0.011 0.000 0.811 51 E CB -0.547 29.158 29.700 0.008 0.000 0.746 51 E HN 0.682 nan 8.360 nan 0.000 0.466 52 S N -0.507 115.204 115.700 0.019 0.000 2.562 52 S HA 0.289 4.759 4.470 0.001 0.000 0.221 52 S C 1.675 176.283 174.600 0.013 0.000 0.975 52 S CA 0.146 58.359 58.200 0.021 0.000 0.918 52 S CB 0.412 63.633 63.200 0.035 0.000 0.772 52 S HN 0.609 nan 8.310 nan 0.000 0.531 53 G N 0.681 109.482 108.800 0.001 0.000 2.175 53 G HA2 -0.225 3.735 3.960 0.001 0.000 0.244 53 G HA3 -0.225 3.735 3.960 0.001 0.000 0.244 53 G C -0.255 174.618 174.900 -0.046 0.000 0.982 53 G CA 0.014 45.097 45.100 -0.029 0.000 0.641 53 G HN 0.587 nan 8.290 nan 0.000 0.527 54 E N -0.449 119.741 120.200 -0.017 0.000 2.277 54 E HA 0.635 4.985 4.350 0.001 0.000 0.274 54 E C -0.605 175.945 176.600 -0.084 0.000 1.022 54 E CA -0.811 55.547 56.400 -0.071 0.000 0.853 54 E CB 1.981 31.704 29.700 0.039 0.000 1.086 54 E HN 0.253 nan 8.360 nan 0.000 0.397 55 L N 3.404 124.489 121.223 -0.229 0.000 2.372 55 L HA 0.295 4.635 4.340 0.001 0.000 0.273 55 L C -1.259 175.439 176.870 -0.286 0.000 0.989 55 L CA -0.256 54.486 54.840 -0.163 0.000 0.841 55 L CB 0.677 42.649 42.059 -0.144 0.000 1.225 55 L HN 0.554 nan 8.230 nan 0.000 0.414 56 H N 3.100 122.135 119.070 -0.058 0.000 2.676 56 H HA 0.531 5.087 4.556 0.000 0.000 0.352 56 H C 0.466 175.756 175.328 -0.065 0.000 1.193 56 H CA -0.286 55.728 56.048 -0.056 0.000 1.243 56 H CB 1.888 31.623 29.762 -0.045 0.000 1.751 56 H HN 0.806 nan 8.280 nan 0.000 0.567 57 G N 1.225 110.067 108.800 0.071 0.000 2.338 57 G HA2 -0.256 3.704 3.960 0.001 0.000 0.296 57 G HA3 -0.256 3.704 3.960 0.001 0.000 0.296 57 G C 0.666 175.535 174.900 -0.051 0.000 1.040 57 G CA 0.419 45.520 45.100 0.001 0.000 1.004 57 G HN 0.398 nan 8.290 nan 0.000 0.509 58 L N -0.456 120.721 121.223 -0.078 0.000 2.341 58 L HA 0.453 4.793 4.340 0.001 0.000 0.214 58 L C 1.344 178.140 176.870 -0.124 0.000 1.115 58 L CA 2.215 56.993 54.840 -0.104 0.000 0.820 58 L CB 0.033 42.030 42.059 -0.104 0.000 0.944 58 L HN 0.622 nan 8.230 nan 0.000 0.452 59 T N -2.133 112.353 114.554 -0.112 0.000 2.886 59 T HA 0.393 4.743 4.350 0.001 0.000 0.330 59 T C -0.304 174.371 174.700 -0.041 0.000 1.488 59 T CA -0.057 61.986 62.100 -0.094 0.000 1.054 59 T CB 0.773 69.662 68.868 0.036 0.000 1.348 59 T HN 0.219 nan 8.240 nan 0.000 0.489 60 T N 1.023 115.581 114.554 0.006 0.000 2.788 60 T HA 0.482 4.832 4.350 0.001 0.000 0.280 60 T C 0.426 175.184 174.700 0.096 0.000 0.984 60 T CA -0.443 61.679 62.100 0.037 0.000 0.972 60 T CB 0.491 69.380 68.868 0.035 0.000 1.039 60 T HN 0.590 nan 8.240 nan 0.000 0.530 61 E N 0.090 120.344 120.200 0.090 0.000 2.351 61 E HA 0.189 4.539 4.350 0.001 0.000 0.236 61 E C 0.759 177.438 176.600 0.131 0.000 1.341 61 E CA -0.038 56.434 56.400 0.121 0.000 1.579 61 E CB -0.101 29.650 29.700 0.085 0.000 1.393 61 E HN 0.828 nan 8.360 nan 0.000 0.438 62 E N -0.240 120.054 120.200 0.156 0.000 2.624 62 E HA -0.035 4.315 4.350 0.001 0.000 0.192 62 E C 0.823 177.537 176.600 0.189 0.000 0.961 62 E CA 0.131 56.616 56.400 0.143 0.000 1.632 62 E CB 0.232 29.989 29.700 0.095 0.000 2.082 62 E HN 0.032 nan 8.360 nan 0.000 1.040 63 E N 0.359 120.704 120.200 0.241 0.000 2.230 63 E HA -0.007 4.343 4.350 0.001 0.000 0.192 63 E C 0.281 177.214 176.600 0.557 0.000 0.987 63 E CA 0.293 56.897 56.400 0.340 0.000 0.841 63 E CB -0.039 29.818 29.700 0.262 0.000 0.783 63 E HN 0.115 nan 8.360 nan 0.000 0.481 64 F N 3.234 123.351 119.950 0.279 0.000 2.679 64 F HA 0.041 4.569 4.527 0.001 0.000 0.351 64 F C 0.443 176.314 175.800 0.119 0.000 1.279 64 F CA -1.149 56.938 58.000 0.146 0.000 1.227 64 F CB -0.667 38.362 39.000 0.049 0.000 1.623 64 F HN -0.330 nan 8.300 nan 0.000 0.666 65 V N 0.261 120.254 119.914 0.131 0.000 3.262 65 V HA 0.394 4.514 4.120 0.001 0.000 0.313 65 V C 0.612 176.676 176.094 -0.050 0.000 1.070 65 V CA -1.199 61.127 62.300 0.043 0.000 1.049 65 V CB 0.969 32.846 31.823 0.090 0.000 1.157 65 V HN 0.327 nan 8.190 nan 0.000 0.454 66 E N 0.830 121.007 120.200 -0.039 0.000 2.480 66 E HA 0.443 4.793 4.350 0.001 0.000 0.258 66 E C 0.049 176.608 176.600 -0.069 0.000 0.984 66 E CA 1.224 57.593 56.400 -0.051 0.000 0.930 66 E CB 0.434 30.117 29.700 -0.028 0.000 0.936 66 E HN 1.188 nan 8.360 nan 0.000 0.466 67 G N 3.271 112.018 108.800 -0.088 0.000 2.342 67 G HA2 0.289 4.250 3.960 0.001 0.000 0.297 67 G HA3 0.289 4.250 3.960 0.001 0.000 0.297 67 G C -1.240 173.476 174.900 -0.307 0.000 1.313 67 G CA -0.866 44.074 45.100 -0.267 0.000 0.830 67 G HN 0.450 nan 8.290 nan 0.000 0.506 68 I N 1.356 121.680 120.570 -0.409 0.000 2.330 68 I HA 0.346 4.516 4.170 0.001 0.000 0.286 68 I C -0.915 175.004 176.117 -0.330 0.000 1.025 68 I CA -0.516 60.624 61.300 -0.265 0.000 1.197 68 I CB 0.709 38.632 38.000 -0.127 0.000 1.358 68 I HN 0.315 nan 8.210 nan 0.000 0.467 69 Y N 5.518 125.559 120.300 -0.432 0.000 2.361 69 Y HA 0.453 5.004 4.550 0.001 0.000 0.332 69 Y C 0.276 175.902 175.900 -0.456 0.000 1.101 69 Y CA -0.634 57.203 58.100 -0.438 0.000 1.137 69 Y CB 1.361 39.422 38.460 -0.664 0.000 1.207 69 Y HN 0.382 nan 8.280 nan 0.000 0.463 70 K N 2.374 122.696 120.400 -0.131 0.000 2.376 70 K HA 0.658 4.978 4.320 0.001 0.000 0.257 70 K C -2.005 174.619 176.600 0.041 0.000 0.939 70 K CA -0.605 55.547 56.287 -0.226 0.000 0.809 70 K CB 1.342 33.342 32.500 -0.833 0.000 1.121 70 K HN 0.549 nan 8.250 nan 0.000 0.425 71 V N 4.074 124.051 119.914 0.104 0.000 2.334 71 V HA 0.245 4.366 4.120 0.001 0.000 0.281 71 V C -0.403 175.736 176.094 0.075 0.000 1.016 71 V CA -0.724 61.659 62.300 0.139 0.000 0.832 71 V CB 1.149 33.079 31.823 0.180 0.000 0.999 71 V HN 0.812 nan 8.190 nan 0.000 0.439 72 E N 5.069 125.320 120.200 0.085 0.000 2.134 72 E HA 0.542 4.893 4.350 0.001 0.000 0.278 72 E C -1.076 175.519 176.600 -0.008 0.000 0.959 72 E CA -0.547 55.850 56.400 -0.004 0.000 0.783 72 E CB 1.154 30.820 29.700 -0.056 0.000 1.095 72 E HN 0.655 nan 8.360 nan 0.000 0.399 73 I N 4.070 124.612 120.570 -0.047 0.000 2.330 73 I HA 0.118 4.288 4.170 0.001 0.000 0.289 73 I C 0.080 176.171 176.117 -0.043 0.000 1.001 73 I CA -0.651 60.611 61.300 -0.064 0.000 1.193 73 I CB 1.282 39.218 38.000 -0.107 0.000 1.345 73 I HN 0.492 nan 8.210 nan 0.000 0.461 74 D N 5.372 125.765 120.400 -0.011 0.000 2.367 74 D HA 0.013 4.653 4.640 0.001 0.000 0.255 74 D C 0.816 177.124 176.300 0.013 0.000 1.300 74 D CA 0.302 54.325 54.000 0.040 0.000 0.959 74 D CB 1.021 41.857 40.800 0.060 0.000 1.064 74 D HN 0.547 nan 8.370 nan 0.000 0.509 75 T N 3.236 117.817 114.554 0.046 0.000 2.809 75 T HA -0.118 4.232 4.350 0.001 0.000 0.260 75 T C 1.766 176.566 174.700 0.167 0.000 1.039 75 T CA 0.737 62.874 62.100 0.061 0.000 1.141 75 T CB 0.189 69.121 68.868 0.108 0.000 0.869 75 T HN 0.308 nan 8.240 nan 0.000 0.437 76 K N 1.540 122.047 120.400 0.178 0.000 2.015 76 K HA -0.102 4.218 4.320 0.001 0.000 0.216 76 K C 2.388 179.079 176.600 0.151 0.000 1.052 76 K CA 1.976 58.368 56.287 0.176 0.000 0.937 76 K CB -0.611 31.954 32.500 0.108 0.000 0.719 76 K HN 0.138 nan 8.250 nan 0.000 0.446 77 S N -0.684 115.074 115.700 0.098 0.000 2.423 77 S HA -0.121 4.349 4.470 0.001 0.000 0.231 77 S C 1.582 176.197 174.600 0.025 0.000 1.014 77 S CA 1.023 59.259 58.200 0.061 0.000 0.965 77 S CB -0.500 62.728 63.200 0.047 0.000 0.785 77 S HN 0.419 nan 8.310 nan 0.000 0.495 78 Y N 0.911 121.118 120.300 -0.155 0.000 2.114 78 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 78 Y C 1.785 177.499 175.900 -0.309 0.000 1.143 78 Y CA 1.410 59.313 58.100 -0.329 0.000 1.135 78 Y CB -0.470 37.632 38.460 -0.597 0.000 0.980 78 Y HN 0.294 nan 8.280 nan 0.000 0.499 79 W N 0.648 122.007 121.300 0.098 0.000 2.418 79 W HA -0.106 4.554 4.660 0.000 0.000 0.292 79 W C 2.278 178.777 176.519 -0.033 0.000 1.213 79 W CA 0.541 57.898 57.345 0.019 0.000 1.283 79 W CB -0.116 29.399 29.460 0.091 0.000 1.119 79 W HN -0.189 nan 8.180 nan 0.000 0.542 80 K N 0.557 121.064 120.400 0.177 0.000 2.063 80 K HA -0.149 4.172 4.320 0.001 0.000 0.208 80 K C 2.134 178.754 176.600 0.034 0.000 1.048 80 K CA 1.588 57.933 56.287 0.096 0.000 0.928 80 K CB -1.171 31.371 32.500 0.069 0.000 0.713 80 K HN 0.188 nan 8.250 nan 0.000 0.442 81 A N 1.317 124.122 122.820 -0.026 0.000 1.978 81 A HA -0.104 4.216 4.320 0.001 0.000 0.220 81 A C 2.097 179.639 177.584 -0.069 0.000 1.170 81 A CA 1.179 53.176 52.037 -0.067 0.000 0.636 81 A CB -0.518 18.405 19.000 -0.128 0.000 0.810 81 A HN 0.222 nan 8.150 nan 0.000 0.448 82 L N -1.699 119.483 121.223 -0.068 0.000 2.591 82 L HA 0.223 4.563 4.340 0.001 0.000 0.228 82 L C 1.742 178.635 176.870 0.039 0.000 1.133 82 L CA 0.516 55.340 54.840 -0.027 0.000 0.880 82 L CB -0.188 41.863 42.059 -0.014 0.000 1.033 82 L HN 0.577 nan 8.230 nan 0.000 0.450 83 G N 0.515 109.344 108.800 0.048 0.000 2.213 83 G HA2 -0.255 3.705 3.960 0.001 0.000 0.236 83 G HA3 -0.255 3.705 3.960 0.001 0.000 0.236 83 G C 0.330 175.276 174.900 0.077 0.000 0.991 83 G CA -0.297 44.834 45.100 0.053 0.000 0.629 83 G HN 0.237 nan 8.290 nan 0.000 0.517 84 I N 1.574 122.218 120.570 0.123 0.000 2.581 84 I HA 0.433 4.604 4.170 0.001 0.000 0.288 84 I C 0.757 176.946 176.117 0.121 0.000 1.047 84 I CA 0.022 61.399 61.300 0.128 0.000 1.374 84 I CB 1.681 39.792 38.000 0.185 0.000 1.423 84 I HN 0.140 nan 8.210 nan 0.000 0.549 85 S N 7.704 123.444 115.700 0.066 0.000 2.512 85 S HA 0.384 4.854 4.470 0.001 0.000 0.291 85 S C -1.854 172.715 174.600 -0.052 0.000 1.151 85 S CA -1.572 56.654 58.200 0.043 0.000 1.120 85 S CB 0.146 63.379 63.200 0.055 0.000 1.029 85 S HN 0.390 nan 8.310 nan 0.000 0.485 86 P HA 0.133 nan 4.420 nan 0.000 0.274 86 P C 0.285 177.378 177.300 -0.344 0.000 1.260 86 P CA -0.458 62.500 63.100 -0.237 0.000 0.793 86 P CB 0.498 32.258 31.700 0.100 0.000 1.048 87 F N -0.190 119.337 119.950 -0.705 0.000 2.343 87 F HA 0.149 4.676 4.527 0.001 0.000 0.286 87 F C 0.988 176.527 175.800 -0.434 0.000 1.057 87 F CA 0.464 58.035 58.000 -0.715 0.000 1.365 87 F CB -0.475 37.900 39.000 -1.042 0.000 1.114 87 F HN 0.260 nan 8.300 nan 0.000 0.545 88 H N 0.746 119.769 119.070 -0.078 0.000 2.511 88 H HA 0.186 4.743 4.556 0.000 0.000 0.346 88 H C 1.046 176.283 175.328 -0.152 0.000 1.128 88 H CA -0.153 55.820 56.048 -0.125 0.000 1.342 88 H CB 0.764 30.583 29.762 0.095 0.000 1.470 88 H HN 0.070 nan 8.280 nan 0.000 0.546 89 E N 1.613 121.723 120.200 -0.150 0.000 2.152 89 E HA -0.054 4.296 4.350 0.001 0.000 0.192 89 E C 0.266 176.784 176.600 -0.136 0.000 0.983 89 E CA 1.024 57.299 56.400 -0.207 0.000 0.818 89 E CB 0.177 29.645 29.700 -0.387 0.000 0.758 89 E HN 0.780 nan 8.360 nan 0.000 0.467 90 H N -3.507 115.577 119.070 0.025 0.000 2.921 90 H HA 0.533 5.089 4.556 0.000 0.000 0.287 90 H C -1.372 173.823 175.328 -0.222 0.000 1.434 90 H CA -0.644 55.364 56.048 -0.066 0.000 1.178 90 H CB 0.497 30.229 29.762 -0.049 0.000 1.836 90 H HN -0.044 nan 8.280 nan 0.000 0.495 91 A N 1.044 123.745 122.820 -0.199 0.000 2.306 91 A HA 0.549 4.870 4.320 0.001 0.000 0.314 91 A C -0.331 177.188 177.584 -0.109 0.000 1.164 91 A CA -0.545 51.148 52.037 -0.573 0.000 0.822 91 A CB 0.931 19.411 19.000 -0.868 0.000 1.130 91 A HN 0.615 nan 8.150 nan 0.000 0.496 92 E N 0.475 120.692 120.200 0.028 0.000 2.317 92 E HA 0.559 4.909 4.350 0.001 0.000 0.270 92 E C -1.689 174.984 176.600 0.122 0.000 0.885 92 E CA -0.789 55.652 56.400 0.067 0.000 0.760 92 E CB 2.566 32.306 29.700 0.067 0.000 1.227 92 E HN 0.315 nan 8.360 nan 0.000 0.434 93 V N 2.587 122.569 119.914 0.114 0.000 2.439 93 V HA 0.195 4.315 4.120 0.001 0.000 0.277 93 V C -0.638 175.599 176.094 0.239 0.000 1.008 93 V CA -0.727 61.687 62.300 0.190 0.000 0.846 93 V CB 1.461 33.407 31.823 0.205 0.000 1.031 93 V HN 0.402 nan 8.190 nan 0.000 0.441 94 V N 6.780 126.805 119.914 0.184 0.000 2.383 94 V HA 0.678 4.798 4.120 0.001 0.000 0.275 94 V C -0.273 175.975 176.094 0.258 0.000 1.036 94 V CA -0.258 62.122 62.300 0.133 0.000 0.889 94 V CB 0.956 32.835 31.823 0.093 0.000 0.985 94 V HN 0.775 nan 8.190 nan 0.000 0.459 95 F N 1.752 121.755 119.950 0.089 0.000 2.685 95 F HA 0.755 5.282 4.527 0.001 0.000 0.315 95 F C -0.456 175.387 175.800 0.071 0.000 1.126 95 F CA -0.884 57.157 58.000 0.069 0.000 0.950 95 F CB 1.659 40.680 39.000 0.036 0.000 1.360 95 F HN 0.181 nan 8.300 nan 0.000 0.469 96 T N 1.867 116.549 114.554 0.213 0.000 2.795 96 T HA 0.766 5.117 4.350 0.001 0.000 0.282 96 T C -0.465 174.352 174.700 0.196 0.000 0.980 96 T CA -0.204 61.949 62.100 0.088 0.000 1.012 96 T CB 1.115 70.032 68.868 0.083 0.000 0.936 96 T HN 0.928 nan 8.240 nan 0.000 0.457 97 A N 3.261 126.105 122.820 0.040 0.000 2.380 97 A HA 0.713 5.034 4.320 0.001 0.000 0.315 97 A C 0.426 177.985 177.584 -0.043 0.000 1.101 97 A CA -0.849 51.168 52.037 -0.034 0.000 0.771 97 A CB 0.609 19.338 19.000 -0.453 0.000 1.287 97 A HN 0.838 nan 8.150 nan 0.000 0.436 98 N N 0.625 119.398 118.700 0.121 0.000 2.725 98 N HA -0.180 4.561 4.740 0.001 0.000 0.249 98 N C 0.298 175.835 175.510 0.044 0.000 1.103 98 N CA 1.343 54.437 53.050 0.072 0.000 0.707 98 N CB -0.669 37.785 38.487 -0.054 0.000 1.043 98 N HN 0.918 nan 8.380 nan 0.000 0.553 99 D N -1.526 118.914 120.400 0.066 0.000 2.262 99 D HA 0.026 4.666 4.640 0.001 0.000 0.212 99 D C 0.970 177.297 176.300 0.045 0.000 0.964 99 D CA 0.305 54.330 54.000 0.042 0.000 0.875 99 D CB -0.301 40.524 40.800 0.042 0.000 0.996 99 D HN 0.051 nan 8.370 nan 0.000 0.497 100 S N -0.155 115.581 115.700 0.060 0.000 2.603 100 S HA 0.393 4.863 4.470 0.001 0.000 0.220 100 S C 0.982 175.605 174.600 0.038 0.000 0.967 100 S CA 0.400 58.627 58.200 0.045 0.000 0.920 100 S CB 0.292 63.520 63.200 0.046 0.000 0.773 100 S HN 0.774 nan 8.310 nan 0.000 0.529 101 G N 1.384 110.211 108.800 0.045 0.000 2.280 101 G HA2 0.019 3.979 3.960 0.001 0.000 0.277 101 G HA3 0.019 3.979 3.960 0.001 0.000 0.277 101 G C -3.569 171.365 174.900 0.057 0.000 1.288 101 G CA -1.232 43.893 45.100 0.040 0.000 1.075 101 G HN 0.047 nan 8.290 nan 0.000 0.480 102 P HA 0.617 nan 4.420 nan 0.000 0.287 102 P C -0.527 176.810 177.300 0.061 0.000 1.294 102 P CA -0.170 62.979 63.100 0.081 0.000 0.776 102 P CB 1.134 32.877 31.700 0.073 0.000 0.889 103 R N 2.706 123.263 120.500 0.094 0.000 2.867 103 R HA 0.553 4.893 4.340 0.001 0.000 0.268 103 R C -0.110 176.140 176.300 -0.082 0.000 1.014 103 R CA -0.965 55.080 56.100 -0.091 0.000 0.946 103 R CB 1.623 31.717 30.300 -0.343 0.000 1.208 103 R HN 0.354 nan 8.270 nan 0.000 0.477 104 R N 1.411 121.759 120.500 -0.253 0.000 2.407 104 R HA 0.402 4.743 4.340 0.001 0.000 0.303 104 R C -0.779 175.331 176.300 -0.316 0.000 0.981 104 R CA -0.489 55.539 56.100 -0.120 0.000 0.905 104 R CB 0.766 31.020 30.300 -0.077 0.000 1.099 104 R HN 0.517 nan 8.270 nan 0.000 0.459 105 Y N 0.126 120.427 120.300 0.001 0.000 2.349 105 Y HA 0.233 4.783 4.550 0.000 0.000 0.324 105 Y C 0.173 176.011 175.900 -0.104 0.000 1.005 105 Y CA -0.546 57.514 58.100 -0.067 0.000 1.240 105 Y CB 1.952 40.356 38.460 -0.094 0.000 1.117 105 Y HN 0.350 nan 8.280 nan 0.000 0.463 106 T N 5.220 119.782 114.554 0.014 0.000 2.856 106 T HA 0.480 4.831 4.350 0.001 0.000 0.292 106 T C -0.214 174.463 174.700 -0.038 0.000 0.980 106 T CA -0.305 61.780 62.100 -0.026 0.000 1.091 106 T CB 0.437 69.284 68.868 -0.035 0.000 0.936 106 T HN 0.279 nan 8.240 nan 0.000 0.503 107 I N 3.170 123.707 120.570 -0.055 0.000 2.466 107 I HA 0.438 4.609 4.170 0.001 0.000 0.279 107 I C 0.461 176.553 176.117 -0.042 0.000 1.033 107 I CA -0.983 60.282 61.300 -0.058 0.000 1.123 107 I CB 0.406 38.366 38.000 -0.066 0.000 1.237 107 I HN 0.644 nan 8.210 nan 0.000 0.460 108 A N 5.003 127.807 122.820 -0.027 0.000 2.286 108 A HA 0.928 5.248 4.320 0.001 0.000 0.286 108 A C -0.038 177.552 177.584 0.009 0.000 1.097 108 A CA -0.324 51.703 52.037 -0.016 0.000 0.821 108 A CB 1.091 20.085 19.000 -0.010 0.000 1.076 108 A HN 0.865 nan 8.150 nan 0.000 0.490 109 A N 0.530 123.356 122.820 0.010 0.000 2.488 109 A HA 0.581 4.901 4.320 0.001 0.000 0.295 109 A C -1.449 176.163 177.584 0.047 0.000 1.045 109 A CA -0.350 51.715 52.037 0.047 0.000 0.703 109 A CB 1.048 20.059 19.000 0.019 0.000 1.271 109 A HN 1.373 nan 8.150 nan 0.000 0.400 110 L N 2.663 123.945 121.223 0.098 0.000 2.296 110 L HA 0.773 5.114 4.340 0.001 0.000 0.286 110 L C -1.065 175.913 176.870 0.179 0.000 1.023 110 L CA -0.391 54.512 54.840 0.106 0.000 0.812 110 L CB 1.092 43.207 42.059 0.094 0.000 1.223 110 L HN 0.670 nan 8.230 nan 0.000 0.421 111 L N 3.794 125.144 121.223 0.213 0.000 2.334 111 L HA 0.767 5.107 4.340 0.001 0.000 0.273 111 L C -0.326 176.823 176.870 0.465 0.000 1.013 111 L CA -0.257 54.814 54.840 0.384 0.000 0.816 111 L CB 2.074 44.380 42.059 0.412 0.000 1.278 111 L HN 0.644 nan 8.230 nan 0.000 0.431 112 S N 1.041 116.962 115.700 0.369 0.000 2.535 112 S HA 0.298 4.768 4.470 0.001 0.000 0.272 112 S C -2.214 172.235 174.600 -0.250 0.000 1.149 112 S CA -0.700 57.514 58.200 0.023 0.000 0.888 112 S CB 2.205 65.445 63.200 0.067 0.000 1.110 112 S HN 0.318 nan 8.310 nan 0.000 0.463 113 P HA -0.142 nan 4.420 nan 0.000 0.218 113 P C 0.114 177.178 177.300 -0.393 0.000 1.152 113 P CA 1.700 64.339 63.100 -0.769 0.000 0.857 113 P CB 0.018 31.413 31.700 -0.510 0.000 0.787 114 Y N -2.632 117.592 120.300 -0.126 0.000 2.612 114 Y HA 0.417 4.967 4.550 0.000 0.000 0.250 114 Y C 0.632 176.570 175.900 0.064 0.000 1.175 114 Y CA -0.199 57.850 58.100 -0.086 0.000 1.205 114 Y CB 0.869 39.206 38.460 -0.205 0.000 1.201 114 Y HN -0.178 nan 8.280 nan 0.000 0.532 115 S N 0.298 116.174 115.700 0.293 0.000 2.535 115 S HA 0.577 5.047 4.470 0.001 0.000 0.272 115 S C -1.741 173.048 174.600 0.314 0.000 1.149 115 S CA -0.513 57.859 58.200 0.286 0.000 0.888 115 S CB 0.762 64.038 63.200 0.127 0.000 1.110 115 S HN 0.221 nan 8.310 nan 0.000 0.463 116 Y N 0.897 121.256 120.300 0.099 0.000 2.562 116 Y HA 0.845 5.395 4.550 0.000 0.000 0.345 116 Y C -0.793 175.119 175.900 0.020 0.000 1.045 116 Y CA -0.786 57.346 58.100 0.052 0.000 1.028 116 Y CB 1.373 39.839 38.460 0.010 0.000 1.297 116 Y HN 0.621 nan 8.280 nan 0.000 0.463 117 S N 1.874 117.667 115.700 0.155 0.000 2.541 117 S HA 0.817 5.288 4.470 0.001 0.000 0.280 117 S C -1.263 173.414 174.600 0.127 0.000 1.112 117 S CA 0.020 58.244 58.200 0.040 0.000 0.925 117 S CB 1.390 64.604 63.200 0.023 0.000 1.067 117 S HN 1.347 nan 8.310 nan 0.000 0.479 118 T N 0.590 115.197 114.554 0.089 0.000 2.893 118 T HA 0.796 5.146 4.350 0.001 0.000 0.293 118 T C -0.393 174.331 174.700 0.041 0.000 1.027 118 T CA -0.577 61.578 62.100 0.091 0.000 0.988 118 T CB 1.390 70.340 68.868 0.136 0.000 1.043 118 T HN 0.941 nan 8.240 nan 0.000 0.461 119 T N -0.685 113.882 114.554 0.022 0.000 2.900 119 T HA 0.813 5.163 4.350 0.001 0.000 0.295 119 T C -0.622 174.069 174.700 -0.015 0.000 1.044 119 T CA -0.807 61.295 62.100 0.004 0.000 0.995 119 T CB 1.608 70.478 68.868 0.003 0.000 1.072 119 T HN 1.259 nan 8.240 nan 0.000 0.473 120 A N 1.773 124.579 122.820 -0.023 0.000 2.350 120 A HA 0.780 5.100 4.320 0.001 0.000 0.324 120 A C -0.653 176.913 177.584 -0.030 0.000 1.118 120 A CA -0.823 51.189 52.037 -0.042 0.000 0.783 120 A CB 1.607 20.569 19.000 -0.063 0.000 1.236 120 A HN 1.009 nan 8.150 nan 0.000 0.457 121 V N 3.492 123.383 119.914 -0.037 0.000 2.380 121 V HA 0.199 4.319 4.120 0.001 0.000 0.272 121 V C -0.383 175.656 176.094 -0.091 0.000 1.011 121 V CA -0.440 61.831 62.300 -0.049 0.000 0.826 121 V CB 1.098 32.898 31.823 -0.039 0.000 1.040 121 V HN 0.648 nan 8.190 nan 0.000 0.441 122 V N 4.321 124.158 119.914 -0.128 0.000 2.427 122 V HA 0.320 4.441 4.120 0.001 0.000 0.268 122 V C 0.711 176.685 176.094 -0.201 0.000 1.046 122 V CA 0.339 62.473 62.300 -0.277 0.000 0.970 122 V CB 1.283 32.940 31.823 -0.276 0.000 1.001 122 V HN 0.862 nan 8.190 nan 0.000 0.476 123 T N 4.594 119.020 114.554 -0.212 0.000 2.925 123 T HA 0.354 4.705 4.350 0.001 0.000 0.285 123 T C -0.172 174.449 174.700 -0.131 0.000 1.021 123 T CA -0.607 61.416 62.100 -0.129 0.000 1.042 123 T CB 1.152 69.967 68.868 -0.089 0.000 1.037 123 T HN 0.663 nan 8.240 nan 0.000 0.481 124 N N 2.487 121.138 118.700 -0.082 0.000 2.446 124 N HA 0.441 5.181 4.740 0.001 0.000 0.265 124 N C -1.893 173.594 175.510 -0.038 0.000 0.975 124 N CA -1.258 51.754 53.050 -0.062 0.000 0.928 124 N CB 0.921 39.380 38.487 -0.047 0.000 1.160 124 N HN 0.494 nan 8.380 nan 0.000 0.495 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.700 31.700 -0.000 0.000 0.726