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 2qel_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESSDSHGLT 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 0.000 174.997 174.990 0.012 0.000 1.270 10 C CA 0.000 59.022 59.018 0.007 0.000 1.963 10 C CB 0.000 27.743 27.740 0.005 0.000 2.134 11 P HA 0.102 nan 4.420 nan 0.000 0.224 11 P C -0.162 177.137 177.300 -0.001 0.000 1.157 11 P CA 0.747 63.886 63.100 0.065 0.000 0.799 11 P CB 0.531 32.329 31.700 0.162 0.000 0.809 12 L N -0.295 120.926 121.223 -0.005 0.000 2.410 12 L HA 0.533 4.874 4.340 0.003 0.000 0.270 12 L C -1.069 175.779 176.870 -0.037 0.000 0.983 12 L CA -0.775 54.010 54.840 -0.092 0.000 0.822 12 L CB 1.959 43.950 42.059 -0.113 0.000 1.285 12 L HN -0.288 nan 8.230 nan 0.000 0.409 13 M N 5.260 124.820 119.600 -0.066 0.000 2.197 13 M HA 0.544 5.026 4.480 0.003 0.000 0.301 13 M C -1.264 175.000 176.300 -0.059 0.000 0.987 13 M CA -0.580 54.686 55.300 -0.056 0.000 0.921 13 M CB 2.144 34.702 32.600 -0.070 0.000 1.569 13 M HN 0.233 nan 8.290 nan 0.000 0.431 14 V N 3.712 123.603 119.914 -0.038 0.000 2.384 14 V HA 0.469 4.590 4.120 0.003 0.000 0.287 14 V C -0.291 175.791 176.094 -0.020 0.000 1.020 14 V CA -0.712 61.569 62.300 -0.032 0.000 0.850 14 V CB 1.569 33.381 31.823 -0.018 0.000 0.987 14 V HN 0.729 nan 8.190 nan 0.000 0.436 15 K N 3.435 123.831 120.400 -0.007 0.000 2.207 15 K HA 0.824 5.146 4.320 0.003 0.000 0.255 15 K C -1.399 175.203 176.600 0.003 0.000 0.941 15 K CA -0.665 55.649 56.287 0.045 0.000 0.825 15 K CB 2.460 35.020 32.500 0.100 0.000 1.119 15 K HN 0.447 nan 8.250 nan 0.000 0.430 16 V N 4.540 124.437 119.914 -0.030 0.000 2.525 16 V HA 0.417 4.539 4.120 0.003 0.000 0.299 16 V C -0.744 175.254 176.094 -0.161 0.000 1.034 16 V CA -0.876 61.355 62.300 -0.114 0.000 0.863 16 V CB 1.430 33.140 31.823 -0.189 0.000 0.999 16 V HN 0.612 nan 8.190 nan 0.000 0.423 17 L N 3.235 124.373 121.223 -0.143 0.000 2.346 17 L HA 0.633 4.975 4.340 0.003 0.000 0.274 17 L C -0.708 176.091 176.870 -0.120 0.000 1.007 17 L CA -0.568 54.184 54.840 -0.146 0.000 0.818 17 L CB 2.295 44.302 42.059 -0.086 0.000 1.284 17 L HN 0.565 nan 8.230 nan 0.000 0.424 18 D N 1.703 122.045 120.400 -0.097 0.000 2.396 18 D HA 0.313 4.955 4.640 0.003 0.000 0.225 18 D C 0.563 176.929 176.300 0.110 0.000 1.121 18 D CA -0.278 53.746 54.000 0.040 0.000 0.853 18 D CB 2.115 42.964 40.800 0.082 0.000 1.043 18 D HN 0.615 nan 8.370 nan 0.000 0.500 19 A N 3.335 126.258 122.820 0.171 0.000 2.168 19 A HA -0.017 4.305 4.320 0.003 0.000 0.215 19 A C 1.921 179.597 177.584 0.153 0.000 1.152 19 A CA 0.586 52.707 52.037 0.140 0.000 0.716 19 A CB 0.096 19.181 19.000 0.142 0.000 0.794 19 A HN 0.493 nan 8.150 nan 0.000 0.465 20 V N -0.792 119.259 119.914 0.228 0.000 2.535 20 V HA -0.041 4.081 4.120 0.003 0.000 0.246 20 V C 2.449 178.628 176.094 0.143 0.000 1.045 20 V CA 1.840 64.257 62.300 0.195 0.000 1.058 20 V CB -0.526 31.465 31.823 0.279 0.000 0.689 20 V HN 0.639 nan 8.190 nan 0.000 0.461 21 R N 0.082 120.668 120.500 0.143 0.000 2.206 21 R HA 0.195 4.536 4.340 0.003 0.000 0.198 21 R C 1.392 177.725 176.300 0.056 0.000 0.986 21 R CA 0.796 56.952 56.100 0.093 0.000 1.029 21 R CB 0.417 30.776 30.300 0.098 0.000 0.966 21 R HN 0.525 nan 8.270 nan 0.000 0.487 22 G N 1.119 109.949 108.800 0.050 0.000 2.289 22 G HA2 -0.216 3.746 3.960 0.003 0.000 0.280 22 G HA3 -0.216 3.746 3.960 0.003 0.000 0.280 22 G C -0.552 174.334 174.900 -0.024 0.000 1.089 22 G CA 0.579 45.687 45.100 0.013 0.000 0.939 22 G HN 0.348 nan 8.290 nan 0.000 0.499 23 S N -0.306 115.367 115.700 -0.044 0.000 2.588 23 S HA 0.752 5.224 4.470 0.003 0.000 0.275 23 S C -2.763 171.738 174.600 -0.166 0.000 1.130 23 S CA -1.081 57.066 58.200 -0.088 0.000 0.855 23 S CB 2.584 65.764 63.200 -0.033 0.000 1.116 23 S HN 0.127 nan 8.310 nan 0.000 0.472 24 P HA 0.175 nan 4.420 nan 0.000 0.265 24 P C -1.313 175.879 177.300 -0.181 0.000 1.193 24 P CA -0.112 62.827 63.100 -0.269 0.000 0.765 24 P CB 0.220 31.792 31.700 -0.213 0.000 0.823 25 A N 5.336 127.994 122.820 -0.270 0.000 2.457 25 A HA 0.289 4.611 4.320 0.003 0.000 0.298 25 A C 0.331 177.750 177.584 -0.274 0.000 1.288 25 A CA -0.201 51.569 52.037 -0.446 0.000 0.956 25 A CB -0.863 17.556 19.000 -0.968 0.000 1.135 25 A HN 0.361 nan 8.150 nan 0.000 0.535 26 I N 1.847 122.364 120.570 -0.088 0.000 2.577 26 I HA 0.228 4.399 4.170 0.003 0.000 0.300 26 I C 0.354 176.470 176.117 -0.001 0.000 0.990 26 I CA -0.311 60.966 61.300 -0.037 0.000 1.283 26 I CB 0.478 38.476 38.000 -0.004 0.000 1.411 26 I HN 0.734 nan 8.210 nan 0.000 0.515 27 N N 1.481 120.172 118.700 -0.015 0.000 2.776 27 N HA -0.132 4.609 4.740 0.003 0.000 0.249 27 N C -0.690 174.813 175.510 -0.011 0.000 1.111 27 N CA 0.350 53.398 53.050 -0.003 0.000 0.711 27 N CB -1.289 37.210 38.487 0.020 0.000 1.065 27 N HN 0.331 nan 8.380 nan 0.000 0.556 28 V N 0.510 120.388 119.914 -0.061 0.000 2.439 28 V HA 0.621 4.742 4.120 0.003 0.000 0.282 28 V C 0.953 177.015 176.094 -0.054 0.000 1.039 28 V CA -0.830 61.422 62.300 -0.080 0.000 0.913 28 V CB 1.609 33.314 31.823 -0.198 0.000 0.983 28 V HN 0.372 nan 8.190 nan 0.000 0.460 29 A N 5.399 128.213 122.820 -0.011 0.000 2.492 29 A HA 0.539 4.861 4.320 0.003 0.000 0.254 29 A C -0.326 177.262 177.584 0.007 0.000 1.091 29 A CA -0.020 52.020 52.037 0.004 0.000 0.768 29 A CB 0.141 19.227 19.000 0.143 0.000 1.028 29 A HN 0.695 nan 8.150 nan 0.000 0.498 30 V N 4.631 124.470 119.914 -0.125 0.000 2.531 30 V HA 0.369 4.491 4.120 0.003 0.000 0.301 30 V C -0.995 174.943 176.094 -0.259 0.000 1.034 30 V CA -0.505 61.747 62.300 -0.079 0.000 0.865 30 V CB 1.552 33.336 31.823 -0.065 0.000 0.995 30 V HN 0.974 nan 8.190 nan 0.000 0.424 31 H N 2.481 121.518 119.070 -0.055 0.000 2.589 31 H HA 0.665 5.223 4.556 0.003 0.000 0.335 31 H C -0.591 174.542 175.328 -0.324 0.000 1.019 31 H CA -0.524 55.396 56.048 -0.213 0.000 1.213 31 H CB 1.886 31.578 29.762 -0.117 0.000 1.472 31 H HN 0.419 nan 8.280 nan 0.000 0.508 32 V N 4.819 124.540 119.914 -0.322 0.000 2.435 32 V HA 0.438 4.560 4.120 0.003 0.000 0.290 32 V C -0.584 175.320 176.094 -0.317 0.000 1.030 32 V CA -0.556 61.663 62.300 -0.135 0.000 0.881 32 V CB 0.465 32.378 31.823 0.150 0.000 0.983 32 V HN 0.544 nan 8.190 nan 0.000 0.445 33 F N 2.601 122.663 119.950 0.187 0.000 2.620 33 F HA 0.695 5.224 4.527 0.003 0.000 0.320 33 F C 0.095 176.050 175.800 0.258 0.000 1.069 33 F CA -0.898 57.240 58.000 0.231 0.000 0.953 33 F CB 1.943 41.045 39.000 0.171 0.000 1.322 33 F HN 0.255 nan 8.300 nan 0.000 0.479 34 R N 1.537 122.320 120.500 0.472 0.000 2.534 34 R HA 0.342 4.684 4.340 0.003 0.000 0.301 34 R C -0.852 175.504 176.300 0.094 0.000 0.961 34 R CA -0.905 55.228 56.100 0.056 0.000 0.871 34 R CB 1.728 31.973 30.300 -0.091 0.000 1.170 34 R HN 0.695 nan 8.270 nan 0.000 0.446 35 K N 2.342 122.599 120.400 -0.238 0.000 2.436 35 K HA 0.113 4.435 4.320 0.003 0.000 0.282 35 K C -0.601 175.758 176.600 -0.401 0.000 1.044 35 K CA 0.141 56.032 56.287 -0.661 0.000 1.028 35 K CB 0.743 32.788 32.500 -0.757 0.000 0.919 35 K HN 0.614 nan 8.250 nan 0.000 0.474 36 A N 3.128 125.720 122.820 -0.380 0.000 2.261 36 A HA 0.690 5.011 4.320 0.003 0.000 0.323 36 A C -0.592 176.844 177.584 -0.246 0.000 1.107 36 A CA -0.571 51.326 52.037 -0.234 0.000 0.883 36 A CB 0.979 19.890 19.000 -0.147 0.000 1.251 36 A HN 0.817 nan 8.150 nan 0.000 0.502 37 A N -0.089 122.631 122.820 -0.166 0.000 2.445 37 A HA 0.464 4.786 4.320 0.003 0.000 0.242 37 A C 0.246 177.743 177.584 -0.145 0.000 1.075 37 A CA 0.662 52.612 52.037 -0.145 0.000 0.777 37 A CB -0.242 18.698 19.000 -0.100 0.000 1.013 37 A HN 1.062 nan 8.150 nan 0.000 0.493 38 D N 0.102 120.419 120.400 -0.138 0.000 3.070 38 D HA -0.176 4.466 4.640 0.003 0.000 0.210 38 D C 0.203 176.412 176.300 -0.152 0.000 1.103 38 D CA 1.541 55.469 54.000 -0.119 0.000 0.980 38 D CB -1.050 39.697 40.800 -0.088 0.000 1.100 38 D HN 0.781 nan 8.370 nan 0.000 0.423 39 D N -2.387 117.872 120.400 -0.235 0.000 2.078 39 D HA -0.147 4.495 4.640 0.003 0.000 0.169 39 D C -0.185 175.849 176.300 -0.445 0.000 1.364 39 D CA 1.668 55.469 54.000 -0.331 0.000 1.286 39 D CB -1.530 39.153 40.800 -0.195 0.000 1.274 39 D HN 0.384 nan 8.370 nan 0.000 0.522 40 T N 0.500 114.892 114.554 -0.271 0.000 2.828 40 T HA -0.004 4.348 4.350 0.003 0.000 0.282 40 T C 0.328 174.840 174.700 -0.313 0.000 1.031 40 T CA 0.694 62.678 62.100 -0.193 0.000 1.136 40 T CB 0.137 68.943 68.868 -0.104 0.000 1.057 40 T HN 0.137 nan 8.240 nan 0.000 0.499 41 W N 1.803 123.037 121.300 -0.109 0.000 2.376 41 W HA 0.395 5.056 4.660 0.001 0.000 0.312 41 W C 0.372 176.916 176.519 0.043 0.000 1.060 41 W CA -0.886 56.404 57.345 -0.092 0.000 1.221 41 W CB 0.688 29.971 29.460 -0.296 0.000 1.281 41 W HN 0.613 nan 8.180 nan 0.000 0.456 42 E N 4.599 125.004 120.200 0.342 0.000 2.229 42 E HA 0.212 4.564 4.350 0.003 0.000 0.283 42 E C -2.188 174.713 176.600 0.502 0.000 1.030 42 E CA -1.918 54.671 56.400 0.315 0.000 0.836 42 E CB 0.686 30.494 29.700 0.179 0.000 1.068 42 E HN -0.037 nan 8.360 nan 0.000 0.401 43 P HA -0.026 nan 4.420 nan 0.000 0.271 43 P C -0.870 176.534 177.300 0.172 0.000 1.220 43 P CA 0.208 63.475 63.100 0.279 0.000 0.768 43 P CB 0.403 32.230 31.700 0.211 0.000 0.848 44 F N 3.303 123.207 119.950 -0.076 0.000 2.549 44 F HA 0.588 5.117 4.527 0.004 0.000 0.275 44 F C 0.025 175.772 175.800 -0.089 0.000 0.990 44 F CA 0.322 58.290 58.000 -0.053 0.000 1.274 44 F CB 0.376 39.362 39.000 -0.023 0.000 1.064 44 F HN 0.341 nan 8.300 nan 0.000 0.715 45 A N -0.178 122.676 122.820 0.057 0.000 2.587 45 A HA 0.712 5.034 4.320 0.003 0.000 0.293 45 A C -1.162 176.348 177.584 -0.123 0.000 1.087 45 A CA -0.259 51.744 52.037 -0.057 0.000 0.692 45 A CB 1.330 20.371 19.000 0.068 0.000 1.291 45 A HN 0.144 nan 8.150 nan 0.000 0.407 46 S N -1.292 114.316 115.700 -0.154 0.000 2.570 46 S HA 0.897 5.369 4.470 0.003 0.000 0.270 46 S C -0.346 174.126 174.600 -0.213 0.000 1.149 46 S CA 0.353 58.396 58.200 -0.262 0.000 0.837 46 S CB 1.791 64.837 63.200 -0.257 0.000 1.124 46 S HN 2.567 nan 8.310 nan 0.000 0.465 47 G N 1.911 110.548 108.800 -0.272 0.000 2.315 47 G HA2 0.437 4.398 3.960 0.003 0.000 0.294 47 G HA3 0.437 4.398 3.960 0.003 0.000 0.294 47 G C -2.372 172.435 174.900 -0.155 0.000 1.300 47 G CA -0.709 44.290 45.100 -0.168 0.000 0.843 47 G HN 0.662 nan 8.290 nan 0.000 0.527 48 K N 0.576 120.919 120.400 -0.096 0.000 2.443 48 K HA 0.595 4.916 4.320 0.003 0.000 0.252 48 K C 0.180 176.746 176.600 -0.056 0.000 0.933 48 K CA -0.599 55.645 56.287 -0.072 0.000 0.792 48 K CB 2.038 34.507 32.500 -0.052 0.000 1.185 48 K HN 0.887 nan 8.250 nan 0.000 0.425 49 T N -0.290 114.230 114.554 -0.057 0.000 2.946 49 T HA 0.183 4.534 4.350 0.003 0.000 0.311 49 T C 0.323 175.005 174.700 -0.030 0.000 1.063 49 T CA -0.326 61.747 62.100 -0.045 0.000 1.139 49 T CB 0.512 69.342 68.868 -0.064 0.000 0.994 49 T HN 0.603 nan 8.240 nan 0.000 0.547 50 S N 0.933 116.624 115.700 -0.015 0.000 2.656 50 S HA 0.688 5.159 4.470 0.003 0.000 0.273 50 S C -1.449 173.160 174.600 0.014 0.000 1.168 50 S CA -1.076 57.121 58.200 -0.004 0.000 0.817 50 S CB 1.966 65.161 63.200 -0.009 0.000 1.146 50 S HN 1.157 nan 8.310 nan 0.000 0.475 51 E N -0.644 119.568 120.200 0.019 0.000 2.367 51 E HA 0.764 5.115 4.350 0.003 0.000 0.273 51 E C -1.685 174.929 176.600 0.023 0.000 0.903 51 E CA -1.102 55.322 56.400 0.039 0.000 0.764 51 E CB 2.110 31.846 29.700 0.061 0.000 1.252 51 E HN 1.178 nan 8.360 nan 0.000 0.446 52 S N 1.342 117.056 115.700 0.023 0.000 2.354 52 S HA 0.425 4.897 4.470 0.003 0.000 0.306 52 S C -0.158 174.445 174.600 0.005 0.000 0.900 52 S CA -0.251 57.956 58.200 0.012 0.000 0.921 52 S CB 0.159 63.360 63.200 0.003 0.000 1.209 52 S HN 0.892 nan 8.310 nan 0.000 0.433 53 S N 1.831 117.538 115.700 0.013 0.000 3.917 53 S HA -0.221 4.251 4.470 0.003 0.000 0.630 53 S C 0.748 175.351 174.600 0.005 0.000 2.135 53 S CA 0.938 59.140 58.200 0.005 0.000 3.637 53 S CB -1.639 61.553 63.200 -0.012 0.000 0.256 53 S HN 1.019 nan 8.310 nan 0.000 0.925 54 D N 1.453 121.830 120.400 -0.038 0.000 2.194 54 D HA 0.080 4.722 4.640 0.003 0.000 0.204 54 D C 1.148 177.293 176.300 -0.258 0.000 0.964 54 D CA 1.225 55.164 54.000 -0.102 0.000 0.846 54 D CB -0.046 40.697 40.800 -0.095 0.000 0.962 54 D HN 0.528 nan 8.370 nan 0.000 0.490 55 S N 0.455 116.057 115.700 -0.164 0.000 3.355 55 S HA -0.049 4.422 4.470 0.003 0.000 0.293 55 S C 0.643 175.180 174.600 -0.104 0.000 1.197 55 S CA -0.533 57.567 58.200 -0.167 0.000 1.117 55 S CB -0.786 62.362 63.200 -0.087 0.000 1.587 55 S HN 0.468 nan 8.310 nan 0.000 0.536 56 H N 1.062 120.114 119.070 -0.030 0.000 2.505 56 H HA 0.483 5.040 4.556 0.003 0.000 0.286 56 H C 0.517 175.817 175.328 -0.047 0.000 1.072 56 H CA -0.485 55.541 56.048 -0.036 0.000 1.141 56 H CB -0.028 29.714 29.762 -0.034 0.000 1.550 56 H HN 0.633 nan 8.280 nan 0.000 0.547 57 G N 1.070 109.883 108.800 0.021 0.000 2.949 57 G HA2 0.424 4.386 3.960 0.003 0.000 0.285 57 G HA3 0.424 4.386 3.960 0.003 0.000 0.285 57 G C -1.603 173.284 174.900 -0.022 0.000 1.395 57 G CA -1.087 44.022 45.100 0.015 0.000 0.901 57 G HN 0.212 nan 8.290 nan 0.000 0.519 58 L N 1.136 122.344 121.223 -0.024 0.000 2.275 58 L HA 0.715 5.057 4.340 0.003 0.000 0.288 58 L C 0.407 177.267 176.870 -0.018 0.000 1.046 58 L CA -0.229 54.596 54.840 -0.026 0.000 0.805 58 L CB 1.431 43.470 42.059 -0.033 0.000 1.193 58 L HN 0.660 nan 8.230 nan 0.000 0.426 59 T N 0.914 115.460 114.554 -0.013 0.000 2.807 59 T HA 0.496 4.848 4.350 0.003 0.000 0.279 59 T C 0.039 174.753 174.700 0.023 0.000 0.993 59 T CA -0.584 61.517 62.100 0.001 0.000 0.970 59 T CB 1.371 70.231 68.868 -0.012 0.000 0.950 59 T HN 0.681 nan 8.240 nan 0.000 0.441 60 T N 1.201 115.795 114.554 0.067 0.000 2.934 60 T HA 0.319 4.671 4.350 0.003 0.000 0.283 60 T C 1.284 176.034 174.700 0.083 0.000 1.005 60 T CA -0.535 61.617 62.100 0.087 0.000 1.041 60 T CB 1.152 70.134 68.868 0.190 0.000 1.042 60 T HN 0.863 nan 8.240 nan 0.000 0.505 61 E N 1.281 121.511 120.200 0.049 0.000 2.190 61 E HA 0.090 4.442 4.350 0.003 0.000 0.191 61 E C -0.099 176.553 176.600 0.086 0.000 0.978 61 E CA 0.171 56.600 56.400 0.049 0.000 0.839 61 E CB 0.050 29.759 29.700 0.015 0.000 0.787 61 E HN 0.523 nan 8.360 nan 0.000 0.473 62 E N 2.185 122.435 120.200 0.084 0.000 2.376 62 E HA 0.080 4.432 4.350 0.003 0.000 0.266 62 E C -0.640 176.162 176.600 0.337 0.000 1.009 62 E CA 0.125 56.599 56.400 0.123 0.000 0.902 62 E CB 0.799 30.458 29.700 -0.068 0.000 0.972 62 E HN 0.183 nan 8.360 nan 0.000 0.439 63 E N 1.300 121.675 120.200 0.291 0.000 2.369 63 E HA 0.166 4.517 4.350 0.003 0.000 0.255 63 E C -0.726 176.150 176.600 0.460 0.000 1.172 63 E CA -0.352 56.270 56.400 0.370 0.000 0.932 63 E CB 0.488 30.330 29.700 0.237 0.000 1.040 63 E HN 0.303 nan 8.360 nan 0.000 0.454 64 F N 2.165 122.172 119.950 0.095 0.000 2.293 64 F HA 0.152 4.680 4.527 0.002 0.000 0.370 64 F C 0.088 175.943 175.800 0.092 0.000 1.090 64 F CA -0.850 57.115 58.000 -0.058 0.000 1.133 64 F CB 0.431 39.208 39.000 -0.372 0.000 1.360 64 F HN 0.143 nan 8.300 nan 0.000 0.489 65 V N 0.592 120.634 119.914 0.212 0.000 3.432 65 V HA 0.143 4.264 4.120 0.003 0.000 0.304 65 V C 0.614 176.853 176.094 0.242 0.000 1.107 65 V CA -0.940 61.481 62.300 0.202 0.000 1.153 65 V CB 0.573 32.482 31.823 0.143 0.000 1.072 65 V HN 0.728 nan 8.190 nan 0.000 0.485 66 E N 1.021 121.332 120.200 0.185 0.000 2.529 66 E HA 0.445 4.796 4.350 0.003 0.000 0.259 66 E C 0.259 176.917 176.600 0.098 0.000 0.966 66 E CA 0.920 57.419 56.400 0.166 0.000 0.937 66 E CB -0.039 29.725 29.700 0.107 0.000 0.923 66 E HN 1.251 nan 8.360 nan 0.000 0.468 67 G N 3.085 111.930 108.800 0.074 0.000 2.323 67 G HA2 0.203 4.165 3.960 0.003 0.000 0.291 67 G HA3 0.203 4.165 3.960 0.003 0.000 0.291 67 G C -1.367 173.369 174.900 -0.274 0.000 1.278 67 G CA -0.937 44.060 45.100 -0.172 0.000 0.860 67 G HN 0.491 nan 8.290 nan 0.000 0.504 68 I N 0.928 121.224 120.570 -0.456 0.000 2.354 68 I HA 0.469 4.641 4.170 0.003 0.000 0.292 68 I C -0.906 174.848 176.117 -0.604 0.000 0.989 68 I CA -0.646 60.437 61.300 -0.361 0.000 1.188 68 I CB 1.311 39.222 38.000 -0.148 0.000 1.342 68 I HN 0.388 nan 8.210 nan 0.000 0.457 69 Y N 4.819 124.882 120.300 -0.394 0.000 2.487 69 Y HA 0.530 5.081 4.550 0.002 0.000 0.337 69 Y C 0.006 175.760 175.900 -0.243 0.000 1.076 69 Y CA -0.890 56.986 58.100 -0.373 0.000 1.115 69 Y CB 1.643 39.672 38.460 -0.719 0.000 1.235 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.598 122.011 120.400 0.022 0.000 2.426 70 K HA 0.676 4.998 4.320 0.003 0.000 0.254 70 K C -2.053 174.636 176.600 0.148 0.000 0.936 70 K CA -0.603 55.615 56.287 -0.114 0.000 0.801 70 K CB 1.341 33.302 32.500 -0.898 0.000 1.139 70 K HN 0.545 nan 8.250 nan 0.000 0.424 71 V N 4.226 124.269 119.914 0.213 0.000 2.350 71 V HA 0.251 4.372 4.120 0.003 0.000 0.276 71 V C -0.422 175.772 176.094 0.166 0.000 1.028 71 V CA -0.697 61.722 62.300 0.198 0.000 0.860 71 V CB 1.124 33.062 31.823 0.192 0.000 0.990 71 V HN 0.806 nan 8.190 nan 0.000 0.453 72 E N 4.985 125.312 120.200 0.211 0.000 2.216 72 E HA 0.604 4.955 4.350 0.003 0.000 0.279 72 E C -1.015 175.698 176.600 0.189 0.000 0.997 72 E CA -0.468 56.068 56.400 0.227 0.000 0.817 72 E CB 2.130 31.977 29.700 0.245 0.000 1.096 72 E HN 0.563 nan 8.360 nan 0.000 0.393 73 I N 2.175 122.833 120.570 0.145 0.000 2.411 73 I HA 0.096 4.267 4.170 0.003 0.000 0.284 73 I C -0.433 175.727 176.117 0.071 0.000 1.012 73 I CA -0.699 60.636 61.300 0.059 0.000 1.119 73 I CB 1.448 39.415 38.000 -0.055 0.000 1.261 73 I HN 0.389 nan 8.210 nan 0.000 0.448 74 D N 4.598 125.042 120.400 0.073 0.000 2.498 74 D HA 0.024 4.666 4.640 0.003 0.000 0.229 74 D C 1.418 177.748 176.300 0.051 0.000 1.188 74 D CA 0.088 54.128 54.000 0.066 0.000 1.028 74 D CB 0.587 41.427 40.800 0.066 0.000 1.087 74 D HN 0.662 nan 8.370 nan 0.000 0.510 75 T N -0.485 114.110 114.554 0.068 0.000 3.067 75 T HA -0.027 4.325 4.350 0.003 0.000 0.257 75 T C 1.711 176.556 174.700 0.243 0.000 1.105 75 T CA 0.276 62.427 62.100 0.086 0.000 1.104 75 T CB 0.172 69.094 68.868 0.089 0.000 0.925 75 T HN 0.212 nan 8.240 nan 0.000 0.498 76 K N 1.328 121.856 120.400 0.214 0.000 2.025 76 K HA -0.053 4.268 4.320 0.003 0.000 0.207 76 K C 2.606 179.310 176.600 0.174 0.000 1.049 76 K CA 1.369 57.787 56.287 0.218 0.000 0.933 76 K CB -0.414 32.171 32.500 0.142 0.000 0.714 76 K HN 0.358 nan 8.250 nan 0.000 0.438 77 S N -0.299 115.470 115.700 0.115 0.000 2.474 77 S HA -0.167 4.305 4.470 0.003 0.000 0.235 77 S C 1.768 176.409 174.600 0.070 0.000 0.997 77 S CA 0.710 58.958 58.200 0.080 0.000 0.949 77 S CB -0.328 62.907 63.200 0.058 0.000 0.766 77 S HN 0.514 nan 8.310 nan 0.000 0.517 78 Y N 0.301 120.542 120.300 -0.098 0.000 2.231 78 Y HA 0.121 4.672 4.550 0.002 0.000 0.294 78 Y C 1.624 177.383 175.900 -0.235 0.000 1.120 78 Y CA 1.174 59.118 58.100 -0.260 0.000 1.141 78 Y CB -0.721 37.436 38.460 -0.505 0.000 1.022 78 Y HN 0.349 nan 8.280 nan 0.000 0.523 79 W N 1.136 122.420 121.300 -0.026 0.000 2.381 79 W HA -0.108 4.554 4.660 0.003 0.000 0.301 79 W C 2.228 178.697 176.519 -0.083 0.000 1.205 79 W CA 0.729 58.014 57.345 -0.099 0.000 1.285 79 W CB -0.109 29.374 29.460 0.039 0.000 1.133 79 W HN -0.198 nan 8.180 nan 0.000 0.521 80 K N 0.462 120.969 120.400 0.179 0.000 2.152 80 K HA -0.123 4.199 4.320 0.003 0.000 0.206 80 K C 2.063 178.686 176.600 0.039 0.000 1.048 80 K CA 1.447 57.794 56.287 0.100 0.000 0.933 80 K CB -1.063 31.485 32.500 0.081 0.000 0.721 80 K HN 0.195 nan 8.250 nan 0.000 0.447 81 A N 0.976 123.789 122.820 -0.012 0.000 2.019 81 A HA -0.088 4.234 4.320 0.003 0.000 0.219 81 A C 2.001 179.547 177.584 -0.063 0.000 1.164 81 A CA 1.098 53.103 52.037 -0.052 0.000 0.644 81 A CB -0.377 18.564 19.000 -0.097 0.000 0.805 81 A HN 0.215 nan 8.150 nan 0.000 0.449 82 L N -1.481 119.704 121.223 -0.064 0.000 2.607 82 L HA 0.261 4.602 4.340 0.003 0.000 0.228 82 L C 1.441 178.338 176.870 0.044 0.000 1.123 82 L CA 0.459 55.284 54.840 -0.024 0.000 0.890 82 L CB 0.077 42.120 42.059 -0.027 0.000 1.103 82 L HN 0.552 nan 8.230 nan 0.000 0.468 83 G N 1.125 109.955 108.800 0.051 0.000 2.132 83 G HA2 -0.257 3.705 3.960 0.003 0.000 0.228 83 G HA3 -0.257 3.705 3.960 0.003 0.000 0.228 83 G C -0.038 174.905 174.900 0.071 0.000 1.000 83 G CA -0.232 44.900 45.100 0.052 0.000 0.693 83 G HN 0.287 nan 8.290 nan 0.000 0.515 84 I N 1.387 122.022 120.570 0.109 0.000 2.418 84 I HA 0.377 4.549 4.170 0.003 0.000 0.287 84 I C 0.113 176.294 176.117 0.107 0.000 1.008 84 I CA -0.717 60.645 61.300 0.103 0.000 1.104 84 I CB 2.096 40.167 38.000 0.119 0.000 1.264 84 I HN 0.029 nan 8.210 nan 0.000 0.438 85 S N 7.927 123.664 115.700 0.061 0.000 2.416 85 S HA 0.354 4.826 4.470 0.003 0.000 0.287 85 S C -2.118 172.461 174.600 -0.035 0.000 1.139 85 S CA -0.984 57.241 58.200 0.041 0.000 1.058 85 S CB 0.210 63.428 63.200 0.030 0.000 0.967 85 S HN 0.404 nan 8.310 nan 0.000 0.495 86 P HA 0.292 nan 4.420 nan 0.000 0.278 86 P C 0.724 177.877 177.300 -0.245 0.000 1.258 86 P CA -0.805 62.163 63.100 -0.220 0.000 0.811 86 P CB 0.587 32.235 31.700 -0.087 0.000 1.063 87 F N 1.012 120.582 119.950 -0.633 0.000 2.010 87 F HA -0.144 4.385 4.527 0.002 0.000 0.296 87 F C 1.052 176.705 175.800 -0.246 0.000 1.146 87 F CA 1.497 59.176 58.000 -0.536 0.000 1.181 87 F CB -1.311 37.299 39.000 -0.649 0.000 0.965 87 F HN 0.324 nan 8.300 nan 0.000 0.480 88 H N 1.223 120.292 119.070 -0.001 0.000 2.964 88 H HA 0.025 4.582 4.556 0.002 0.000 0.328 88 H C 1.327 176.649 175.328 -0.010 0.000 1.030 88 H CA 0.445 56.492 56.048 -0.002 0.000 1.445 88 H CB 0.332 30.203 29.762 0.181 0.000 1.449 88 H HN 0.208 nan 8.280 nan 0.000 0.581 89 E N 2.304 122.544 120.200 0.067 0.000 2.274 89 E HA -0.054 4.298 4.350 0.003 0.000 0.194 89 E C 0.058 176.830 176.600 0.287 0.000 0.996 89 E CA 0.951 57.428 56.400 0.127 0.000 0.840 89 E CB 0.004 29.771 29.700 0.112 0.000 0.772 89 E HN 0.906 nan 8.360 nan 0.000 0.491 90 H N -4.015 115.097 119.070 0.070 0.000 2.904 90 H HA 0.606 5.164 4.556 0.003 0.000 0.290 90 H C -1.382 173.924 175.328 -0.036 0.000 1.437 90 H CA -0.628 55.433 56.048 0.021 0.000 1.147 90 H CB 0.636 30.396 29.762 -0.003 0.000 1.824 90 H HN -0.057 nan 8.280 nan 0.000 0.505 91 A N 0.593 123.253 122.820 -0.266 0.000 2.306 91 A HA 0.562 4.883 4.320 0.003 0.000 0.314 91 A C -0.429 177.035 177.584 -0.201 0.000 1.164 91 A CA -0.371 51.322 52.037 -0.575 0.000 0.822 91 A CB 0.923 19.278 19.000 -1.075 0.000 1.130 91 A HN 0.711 nan 8.150 nan 0.000 0.496 92 E N 1.193 121.345 120.200 -0.079 0.000 2.272 92 E HA 0.571 4.923 4.350 0.003 0.000 0.269 92 E C -1.780 174.897 176.600 0.129 0.000 0.877 92 E CA -0.530 55.892 56.400 0.037 0.000 0.755 92 E CB 2.011 31.704 29.700 -0.012 0.000 1.192 92 E HN 0.392 nan 8.360 nan 0.000 0.422 93 V N 4.472 124.473 119.914 0.144 0.000 2.349 93 V HA 0.366 4.488 4.120 0.003 0.000 0.284 93 V C -0.624 175.639 176.094 0.282 0.000 1.014 93 V CA -0.839 61.584 62.300 0.206 0.000 0.826 93 V CB 1.266 33.203 31.823 0.190 0.000 1.009 93 V HN 0.466 nan 8.190 nan 0.000 0.431 94 V N 6.534 126.601 119.914 0.256 0.000 2.417 94 V HA 0.726 4.848 4.120 0.003 0.000 0.291 94 V C -0.403 175.910 176.094 0.364 0.000 1.024 94 V CA -0.464 61.985 62.300 0.248 0.000 0.861 94 V CB 1.130 33.047 31.823 0.157 0.000 0.985 94 V HN 0.816 nan 8.190 nan 0.000 0.436 95 F N 1.196 121.251 119.950 0.175 0.000 2.645 95 F HA 0.770 5.298 4.527 0.002 0.000 0.310 95 F C -0.385 175.539 175.800 0.206 0.000 1.102 95 F CA -0.905 57.197 58.000 0.170 0.000 0.952 95 F CB 1.401 40.490 39.000 0.148 0.000 1.326 95 F HN 0.236 nan 8.300 nan 0.000 0.456 96 T N 2.030 116.741 114.554 0.263 0.000 2.806 96 T HA 0.609 4.960 4.350 0.003 0.000 0.290 96 T C 0.049 174.961 174.700 0.355 0.000 0.966 96 T CA -0.108 62.100 62.100 0.180 0.000 1.060 96 T CB 1.115 70.072 68.868 0.149 0.000 0.927 96 T HN 0.889 nan 8.240 nan 0.000 0.485 97 A N 3.545 126.559 122.820 0.324 0.000 2.807 97 A HA 0.276 4.597 4.320 0.003 0.000 0.307 97 A C 1.091 178.874 177.584 0.331 0.000 1.532 97 A CA -0.442 51.850 52.037 0.425 0.000 1.215 97 A CB -0.589 18.680 19.000 0.448 0.000 1.127 97 A HN 0.958 nan 8.150 nan 0.000 0.543 98 N N 0.963 119.839 118.700 0.293 0.000 2.282 98 N HA -0.024 4.717 4.740 0.003 0.000 0.185 98 N C -0.750 174.856 175.510 0.160 0.000 1.099 98 N CA -0.109 53.054 53.050 0.188 0.000 0.878 98 N CB 0.292 38.866 38.487 0.144 0.000 0.993 98 N HN 0.613 nan 8.380 nan 0.000 0.481 99 D N 1.083 121.593 120.400 0.184 0.000 2.338 99 D HA -0.018 4.624 4.640 0.003 0.000 0.255 99 D C 1.241 177.636 176.300 0.159 0.000 1.237 99 D CA 0.102 54.185 54.000 0.138 0.000 0.883 99 D CB 1.598 42.460 40.800 0.104 0.000 1.087 99 D HN 0.231 nan 8.370 nan 0.000 0.485 100 S N 1.636 117.409 115.700 0.121 0.000 2.402 100 S HA -0.041 4.431 4.470 0.003 0.000 0.229 100 S C 1.272 175.942 174.600 0.117 0.000 1.021 100 S CA 0.213 58.485 58.200 0.119 0.000 0.974 100 S CB -0.092 63.160 63.200 0.086 0.000 0.800 100 S HN 0.462 nan 8.310 nan 0.000 0.484 101 G N 2.497 111.354 108.800 0.096 0.000 2.616 101 G HA2 0.485 4.447 3.960 0.003 0.000 0.268 101 G HA3 0.485 4.447 3.960 0.003 0.000 0.268 101 G C -2.706 172.254 174.900 0.100 0.000 1.213 101 G CA -1.624 43.526 45.100 0.084 0.000 0.926 101 G HN 0.283 nan 8.290 nan 0.000 0.523 102 P HA 0.160 nan 4.420 nan 0.000 0.261 102 P C -0.614 176.714 177.300 0.047 0.000 1.203 102 P CA 0.218 63.371 63.100 0.089 0.000 0.767 102 P CB 0.611 32.350 31.700 0.064 0.000 0.785 103 R N 3.374 123.907 120.500 0.055 0.000 2.686 103 R HA 0.434 4.776 4.340 0.003 0.000 0.286 103 R C 0.428 176.615 176.300 -0.188 0.000 0.969 103 R CA -1.004 55.016 56.100 -0.133 0.000 0.898 103 R CB 2.022 32.123 30.300 -0.331 0.000 1.183 103 R HN 0.470 nan 8.270 nan 0.000 0.456 104 R N 1.825 122.166 120.500 -0.264 0.000 2.308 104 R HA 0.325 4.666 4.340 0.003 0.000 0.305 104 R C -0.708 175.344 176.300 -0.414 0.000 1.053 104 R CA -0.174 55.795 56.100 -0.217 0.000 0.957 104 R CB 0.751 30.972 30.300 -0.132 0.000 1.022 104 R HN 0.441 nan 8.270 nan 0.000 0.461 105 Y N 0.675 120.822 120.300 -0.256 0.000 2.326 105 Y HA 0.243 4.794 4.550 0.002 0.000 0.331 105 Y C -0.001 175.729 175.900 -0.282 0.000 0.962 105 Y CA -0.657 57.248 58.100 -0.324 0.000 1.167 105 Y CB 2.206 40.344 38.460 -0.536 0.000 1.148 105 Y HN 0.433 nan 8.280 nan 0.000 0.463 106 T N 5.491 119.979 114.554 -0.110 0.000 2.758 106 T HA 0.617 4.968 4.350 0.003 0.000 0.285 106 T C -0.362 174.269 174.700 -0.115 0.000 0.981 106 T CA -0.413 61.625 62.100 -0.103 0.000 0.965 106 T CB 0.461 69.276 68.868 -0.089 0.000 0.927 106 T HN 0.356 nan 8.240 nan 0.000 0.448 107 I N 2.917 123.418 120.570 -0.114 0.000 2.410 107 I HA 0.604 4.776 4.170 0.003 0.000 0.286 107 I C 0.048 176.131 176.117 -0.057 0.000 1.009 107 I CA -0.666 60.565 61.300 -0.115 0.000 1.111 107 I CB 1.475 39.374 38.000 -0.168 0.000 1.262 107 I HN 0.682 nan 8.210 nan 0.000 0.443 108 A N 5.169 127.970 122.820 -0.033 0.000 2.330 108 A HA 0.940 5.261 4.320 0.003 0.000 0.327 108 A C -0.579 177.015 177.584 0.017 0.000 1.155 108 A CA -0.548 51.487 52.037 -0.003 0.000 0.803 108 A CB 1.295 20.301 19.000 0.011 0.000 1.208 108 A HN 0.744 nan 8.150 nan 0.000 0.477 109 A N 2.508 125.337 122.820 0.014 0.000 2.330 109 A HA 0.652 4.974 4.320 0.003 0.000 0.313 109 A C -0.941 176.659 177.584 0.027 0.000 1.124 109 A CA -0.398 51.663 52.037 0.039 0.000 0.774 109 A CB 0.886 19.873 19.000 -0.021 0.000 1.198 109 A HN 1.014 nan 8.150 nan 0.000 0.465 110 L N 4.565 125.840 121.223 0.087 0.000 2.305 110 L HA 0.607 4.948 4.340 0.003 0.000 0.284 110 L C -1.458 175.504 176.870 0.153 0.000 1.013 110 L CA -0.448 54.443 54.840 0.085 0.000 0.819 110 L CB 0.970 43.077 42.059 0.079 0.000 1.227 110 L HN 0.706 nan 8.230 nan 0.000 0.417 111 L N 4.014 125.339 121.223 0.169 0.000 2.346 111 L HA 0.600 4.942 4.340 0.003 0.000 0.276 111 L C -0.177 177.018 176.870 0.543 0.000 1.006 111 L CA -0.369 54.675 54.840 0.339 0.000 0.817 111 L CB 2.034 44.249 42.059 0.261 0.000 1.272 111 L HN 0.581 nan 8.230 nan 0.000 0.421 112 S N 1.528 117.530 115.700 0.502 0.000 2.618 112 S HA 0.439 4.911 4.470 0.003 0.000 0.277 112 S C -2.118 172.357 174.600 -0.210 0.000 1.138 112 S CA -0.858 57.470 58.200 0.213 0.000 0.844 112 S CB 2.463 65.745 63.200 0.138 0.000 1.127 112 S HN 0.357 nan 8.310 nan 0.000 0.474 113 P HA -0.053 nan 4.420 nan 0.000 0.216 113 P C -0.019 177.172 177.300 -0.180 0.000 1.150 113 P CA 1.401 64.066 63.100 -0.725 0.000 0.837 113 P CB 0.065 31.524 31.700 -0.400 0.000 0.786 114 Y N -1.923 118.327 120.300 -0.083 0.000 2.696 114 Y HA 0.488 5.039 4.550 0.002 0.000 0.260 114 Y C 0.470 176.460 175.900 0.150 0.000 1.165 114 Y CA -0.177 57.944 58.100 0.035 0.000 1.189 114 Y CB 0.568 38.967 38.460 -0.102 0.000 1.180 114 Y HN -0.197 nan 8.280 nan 0.000 0.538 115 S N 0.276 116.180 115.700 0.340 0.000 2.542 115 S HA 0.591 5.063 4.470 0.003 0.000 0.276 115 S C -1.743 172.994 174.600 0.229 0.000 1.148 115 S CA -0.538 57.832 58.200 0.284 0.000 0.886 115 S CB 0.671 63.962 63.200 0.151 0.000 1.109 115 S HN 0.225 nan 8.310 nan 0.000 0.458 116 Y N 0.839 121.101 120.300 -0.064 0.000 2.588 116 Y HA 0.862 5.415 4.550 0.004 0.000 0.343 116 Y C -0.757 175.120 175.900 -0.039 0.000 1.065 116 Y CA -0.830 57.218 58.100 -0.086 0.000 1.038 116 Y CB 1.348 39.692 38.460 -0.193 0.000 1.297 116 Y HN 0.551 nan 8.280 nan 0.000 0.467 117 S N 1.174 116.947 115.700 0.122 0.000 2.536 117 S HA 0.737 5.209 4.470 0.003 0.000 0.287 117 S C -1.496 173.178 174.600 0.123 0.000 1.101 117 S CA -0.350 57.862 58.200 0.020 0.000 0.950 117 S CB 1.777 64.996 63.200 0.031 0.000 1.056 117 S HN 0.986 nan 8.310 nan 0.000 0.481 118 T N 2.501 117.089 114.554 0.056 0.000 2.952 118 T HA 0.708 5.060 4.350 0.003 0.000 0.305 118 T C -1.507 173.210 174.700 0.030 0.000 1.064 118 T CA -0.197 61.957 62.100 0.090 0.000 1.008 118 T CB 1.492 70.463 68.868 0.172 0.000 1.078 118 T HN 0.618 nan 8.240 nan 0.000 0.459 119 T N 2.722 117.283 114.554 0.013 0.000 2.912 119 T HA 0.785 5.136 4.350 0.003 0.000 0.299 119 T C -1.052 173.623 174.700 -0.041 0.000 1.052 119 T CA -0.634 61.459 62.100 -0.011 0.000 0.996 119 T CB 1.638 70.502 68.868 -0.006 0.000 1.070 119 T HN 0.855 nan 8.240 nan 0.000 0.465 120 A N 2.063 124.849 122.820 -0.057 0.000 2.365 120 A HA 0.844 5.166 4.320 0.003 0.000 0.318 120 A C -0.809 176.726 177.584 -0.082 0.000 1.091 120 A CA -0.685 51.295 52.037 -0.095 0.000 0.763 120 A CB 1.126 20.048 19.000 -0.130 0.000 1.248 120 A HN 0.680 nan 8.150 nan 0.000 0.442 121 V N 2.177 122.031 119.914 -0.100 0.000 2.448 121 V HA 0.505 4.627 4.120 0.003 0.000 0.295 121 V C -0.458 175.533 176.094 -0.172 0.000 1.025 121 V CA -0.579 61.656 62.300 -0.108 0.000 0.859 121 V CB 1.371 33.140 31.823 -0.090 0.000 0.988 121 V HN 0.608 nan 8.190 nan 0.000 0.431 122 V N 4.419 124.216 119.914 -0.196 0.000 2.378 122 V HA 0.635 4.757 4.120 0.003 0.000 0.288 122 V C 0.276 176.219 176.094 -0.252 0.000 1.016 122 V CA -0.251 61.847 62.300 -0.337 0.000 0.840 122 V CB 1.782 33.392 31.823 -0.355 0.000 0.994 122 V HN 1.063 nan 8.190 nan 0.000 0.431 123 T N 1.036 115.433 114.554 -0.262 0.000 2.908 123 T HA 0.593 4.945 4.350 0.003 0.000 0.290 123 T C -0.623 173.979 174.700 -0.163 0.000 1.034 123 T CA -0.856 61.142 62.100 -0.171 0.000 1.010 123 T CB 2.054 70.849 68.868 -0.123 0.000 1.068 123 T HN 0.478 nan 8.240 nan 0.000 0.481 124 N N 2.767 121.403 118.700 -0.107 0.000 2.476 124 N HA 0.558 5.299 4.740 0.003 0.000 0.257 124 N C -2.202 173.277 175.510 -0.051 0.000 0.970 124 N CA -1.387 51.618 53.050 -0.076 0.000 0.938 124 N CB 0.713 39.166 38.487 -0.057 0.000 1.144 124 N HN 0.667 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 63.082 63.100 -0.029 0.000 0.800 125 P CB 0.000 31.684 31.700 -0.027 0.000 0.726