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_F 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 0.000 175.070 174.990 0.133 0.000 1.270 10 C CA 0.000 59.074 59.018 0.093 0.000 1.963 10 C CB 0.000 27.783 27.740 0.072 0.000 2.134 11 P HA -0.066 nan 4.420 nan 0.000 0.218 11 P C 0.311 177.823 177.300 0.354 0.000 1.148 11 P CA 1.007 64.281 63.100 0.290 0.000 0.822 11 P CB 0.437 32.399 31.700 0.436 0.000 0.784 12 L N -0.104 121.291 121.223 0.286 0.000 2.319 12 L HA 0.451 4.791 4.340 0.000 0.000 0.281 12 L C -0.597 176.347 176.870 0.123 0.000 1.005 12 L CA -0.528 54.447 54.840 0.227 0.000 0.828 12 L CB 1.140 43.268 42.059 0.115 0.000 1.227 12 L HN -0.217 nan 8.230 nan 0.000 0.415 13 M N 5.054 124.721 119.600 0.112 0.000 2.327 13 M HA 0.568 5.048 4.480 0.000 0.000 0.298 13 M C -1.217 175.095 176.300 0.020 0.000 1.065 13 M CA -0.626 54.704 55.300 0.051 0.000 0.916 13 M CB 2.363 34.993 32.600 0.050 0.000 1.630 13 M HN 0.156 nan 8.290 nan 0.000 0.442 14 V N 2.704 122.600 119.914 -0.031 0.000 2.378 14 V HA 0.490 4.610 4.120 0.000 0.000 0.288 14 V C -0.464 175.577 176.094 -0.089 0.000 1.016 14 V CA -0.727 61.545 62.300 -0.046 0.000 0.840 14 V CB 1.660 33.449 31.823 -0.056 0.000 0.994 14 V HN 0.762 nan 8.190 nan 0.000 0.431 15 K N 3.851 124.207 120.400 -0.074 0.000 2.207 15 K HA 0.838 5.158 4.320 0.000 0.000 0.255 15 K C -1.583 174.962 176.600 -0.092 0.000 0.941 15 K CA -0.504 55.727 56.287 -0.093 0.000 0.825 15 K CB 2.083 34.543 32.500 -0.067 0.000 1.119 15 K HN 0.467 nan 8.250 nan 0.000 0.430 16 V N 5.302 125.142 119.914 -0.123 0.000 2.577 16 V HA 0.420 4.540 4.120 0.000 0.000 0.303 16 V C -0.799 175.214 176.094 -0.135 0.000 1.042 16 V CA -0.901 61.314 62.300 -0.142 0.000 0.872 16 V CB 1.585 33.271 31.823 -0.229 0.000 0.998 16 V HN 0.692 nan 8.190 nan 0.000 0.423 17 L N 3.243 124.419 121.223 -0.078 0.000 2.341 17 L HA 0.576 4.916 4.340 0.000 0.000 0.278 17 L C -0.398 176.480 176.870 0.013 0.000 1.005 17 L CA -0.530 54.289 54.840 -0.035 0.000 0.818 17 L CB 2.045 44.108 42.059 0.006 0.000 1.259 17 L HN 0.576 nan 8.230 nan 0.000 0.418 18 D N 2.414 122.837 120.400 0.038 0.000 2.325 18 D HA 0.227 4.867 4.640 0.000 0.000 0.251 18 D C 0.374 176.791 176.300 0.194 0.000 1.196 18 D CA -0.025 54.070 54.000 0.158 0.000 0.866 18 D CB 2.039 42.948 40.800 0.181 0.000 1.101 18 D HN 0.665 nan 8.370 nan 0.000 0.476 19 A N 3.457 126.436 122.820 0.264 0.000 2.337 19 A HA 0.116 4.436 4.320 0.000 0.000 0.227 19 A C 1.414 179.120 177.584 0.204 0.000 1.259 19 A CA -0.170 51.988 52.037 0.201 0.000 0.870 19 A CB 0.426 19.533 19.000 0.179 0.000 0.927 19 A HN 0.457 nan 8.150 nan 0.000 0.497 20 V N -1.161 118.920 119.914 0.277 0.000 3.570 20 V HA 0.146 4.266 4.120 0.000 0.000 0.257 20 V C 1.808 178.008 176.094 0.177 0.000 1.272 20 V CA 0.881 63.314 62.300 0.221 0.000 1.079 20 V CB -0.143 31.841 31.823 0.270 0.000 0.829 20 V HN 0.596 nan 8.190 nan 0.000 0.454 21 R N -0.115 120.496 120.500 0.184 0.000 2.476 21 R HA 0.346 4.686 4.340 0.000 0.000 0.276 21 R C 1.295 177.652 176.300 0.096 0.000 0.941 21 R CA 0.570 56.747 56.100 0.127 0.000 1.088 21 R CB 0.814 31.189 30.300 0.126 0.000 1.216 21 R HN 0.399 nan 8.270 nan 0.000 0.533 22 G N 1.938 110.798 108.800 0.100 0.000 2.323 22 G HA2 -0.309 3.651 3.960 0.000 0.000 0.292 22 G HA3 -0.309 3.651 3.960 0.000 0.000 0.292 22 G C -0.107 174.828 174.900 0.058 0.000 1.040 22 G CA 0.722 45.865 45.100 0.073 0.000 0.942 22 G HN 0.422 nan 8.290 nan 0.000 0.506 23 S N -1.691 114.047 115.700 0.064 0.000 2.732 23 S HA 0.888 5.358 4.470 0.000 0.000 0.293 23 S C -3.310 171.308 174.600 0.031 0.000 1.159 23 S CA -1.757 56.470 58.200 0.045 0.000 0.847 23 S CB 2.830 66.060 63.200 0.050 0.000 1.169 23 S HN 0.089 nan 8.310 nan 0.000 0.501 24 P HA 0.521 nan 4.420 nan 0.000 0.284 24 P C -1.275 175.992 177.300 -0.055 0.000 1.258 24 P CA -0.492 62.589 63.100 -0.032 0.000 0.824 24 P CB 0.621 32.297 31.700 -0.041 0.000 1.038 25 A N 4.263 126.986 122.820 -0.162 0.000 2.444 25 A HA 0.319 4.639 4.320 0.000 0.000 0.287 25 A C 0.582 178.017 177.584 -0.248 0.000 1.195 25 A CA -0.155 51.668 52.037 -0.357 0.000 0.858 25 A CB -1.059 17.483 19.000 -0.764 0.000 1.117 25 A HN 0.500 nan 8.150 nan 0.000 0.521 26 I N 1.071 121.599 120.570 -0.069 0.000 2.342 26 I HA 0.301 4.471 4.170 0.000 0.000 0.291 26 I C 0.314 176.419 176.117 -0.020 0.000 1.010 26 I CA -0.302 60.975 61.300 -0.038 0.000 1.308 26 I CB 0.323 38.329 38.000 0.009 0.000 1.400 26 I HN 0.897 nan 8.210 nan 0.000 0.488 27 N N 3.982 122.644 118.700 -0.064 0.000 2.753 27 N HA -0.106 4.634 4.740 0.000 0.000 0.252 27 N C -1.518 173.952 175.510 -0.067 0.000 1.071 27 N CA 0.142 53.163 53.050 -0.048 0.000 0.690 27 N CB -0.307 38.178 38.487 -0.004 0.000 0.906 27 N HN 0.574 nan 8.380 nan 0.000 0.552 28 V N 1.758 121.577 119.914 -0.160 0.000 2.347 28 V HA 0.554 4.674 4.120 0.000 0.000 0.280 28 V C 0.848 176.830 176.094 -0.186 0.000 1.021 28 V CA -0.430 61.744 62.300 -0.211 0.000 0.847 28 V CB 1.341 32.926 31.823 -0.397 0.000 0.990 28 V HN 0.466 nan 8.190 nan 0.000 0.444 29 A N 5.717 128.450 122.820 -0.146 0.000 2.515 29 A HA 0.483 4.803 4.320 0.000 0.000 0.263 29 A C -0.170 177.188 177.584 -0.376 0.000 1.096 29 A CA 0.163 52.071 52.037 -0.214 0.000 0.769 29 A CB -0.101 18.855 19.000 -0.073 0.000 1.040 29 A HN 0.675 nan 8.150 nan 0.000 0.505 30 V N 5.263 124.868 119.914 -0.513 0.000 2.628 30 V HA 0.459 4.579 4.120 0.000 0.000 0.306 30 V C -0.457 175.195 176.094 -0.737 0.000 1.045 30 V CA -0.643 61.370 62.300 -0.480 0.000 0.905 30 V CB 1.746 33.415 31.823 -0.258 0.000 0.997 30 V HN 0.924 nan 8.190 nan 0.000 0.436 31 H N 2.723 121.735 119.070 -0.097 0.000 2.689 31 H HA 0.534 5.090 4.556 0.000 0.000 0.346 31 H C -1.078 174.081 175.328 -0.282 0.000 1.037 31 H CA -0.486 55.422 56.048 -0.232 0.000 1.234 31 H CB 2.126 31.747 29.762 -0.236 0.000 1.572 31 H HN 0.399 nan 8.280 nan 0.000 0.524 32 V N 4.073 123.844 119.914 -0.239 0.000 2.427 32 V HA 0.395 4.515 4.120 0.000 0.000 0.286 32 V C -0.283 175.661 176.094 -0.250 0.000 1.034 32 V CA -0.579 61.656 62.300 -0.109 0.000 0.893 32 V CB 0.617 32.456 31.823 0.027 0.000 0.982 32 V HN 0.442 nan 8.190 nan 0.000 0.452 33 F N 2.672 122.707 119.950 0.142 0.000 2.561 33 F HA 0.711 5.238 4.527 0.000 0.000 0.321 33 F C 0.241 176.141 175.800 0.167 0.000 1.065 33 F CA -0.824 57.304 58.000 0.213 0.000 0.934 33 F CB 2.085 41.214 39.000 0.216 0.000 1.215 33 F HN 0.304 nan 8.300 nan 0.000 0.471 34 R N 2.136 122.811 120.500 0.292 0.000 2.451 34 R HA 0.269 4.609 4.340 0.000 0.000 0.307 34 R C -0.861 175.371 176.300 -0.114 0.000 0.965 34 R CA -0.849 55.154 56.100 -0.161 0.000 0.865 34 R CB 1.368 31.421 30.300 -0.411 0.000 1.174 34 R HN 0.699 nan 8.270 nan 0.000 0.455 35 K N 3.702 123.839 120.400 -0.439 0.000 2.336 35 K HA 0.168 4.488 4.320 0.000 0.000 0.290 35 K C -0.347 175.996 176.600 -0.428 0.000 1.067 35 K CA -0.029 55.795 56.287 -0.771 0.000 0.962 35 K CB 0.674 32.366 32.500 -1.346 0.000 1.008 35 K HN 0.638 nan 8.250 nan 0.000 0.467 36 A N 3.852 126.506 122.820 -0.277 0.000 2.336 36 A HA 0.440 4.760 4.320 0.000 0.000 0.278 36 A C 1.327 178.806 177.584 -0.174 0.000 1.371 36 A CA 0.472 52.406 52.037 -0.173 0.000 0.842 36 A CB -0.169 18.777 19.000 -0.090 0.000 1.363 36 A HN 0.888 nan 8.150 nan 0.000 0.517 37 A N 0.013 122.765 122.820 -0.114 0.000 1.917 37 A HA -0.187 4.133 4.320 0.000 0.000 0.219 37 A C 1.534 179.057 177.584 -0.102 0.000 1.182 37 A CA 2.133 54.111 52.037 -0.097 0.000 0.633 37 A CB -0.916 18.046 19.000 -0.063 0.000 0.819 37 A HN 0.899 nan 8.150 nan 0.000 0.448 38 D N -1.032 119.311 120.400 -0.095 0.000 2.407 38 D HA -0.128 4.513 4.640 0.000 0.000 0.234 38 D C 0.095 176.326 176.300 -0.115 0.000 1.029 38 D CA 1.149 55.097 54.000 -0.086 0.000 0.937 38 D CB -0.617 40.145 40.800 -0.064 0.000 0.882 38 D HN 0.427 nan 8.370 nan 0.000 0.531 39 D N -0.409 119.891 120.400 -0.168 0.000 2.870 39 D HA -0.164 4.477 4.640 0.000 0.000 0.228 39 D C -0.641 175.493 176.300 -0.276 0.000 1.147 39 D CA 1.542 55.410 54.000 -0.219 0.000 0.757 39 D CB -1.308 39.407 40.800 -0.142 0.000 1.091 39 D HN 0.579 nan 8.370 nan 0.000 0.429 40 T N -4.146 110.219 114.554 -0.315 0.000 2.865 40 T HA 0.687 5.037 4.350 0.000 0.000 0.294 40 T C -0.358 174.108 174.700 -0.390 0.000 1.119 40 T CA -1.054 60.866 62.100 -0.299 0.000 1.007 40 T CB 0.791 69.607 68.868 -0.087 0.000 1.225 40 T HN 0.155 nan 8.240 nan 0.000 0.515 41 W N 0.725 121.985 121.300 -0.067 0.000 2.313 41 W HA 0.618 5.278 4.660 0.000 0.000 0.328 41 W C 0.397 176.969 176.519 0.089 0.000 1.197 41 W CA -0.566 56.765 57.345 -0.023 0.000 1.235 41 W CB 0.567 29.933 29.460 -0.155 0.000 1.158 41 W HN 0.651 nan 8.180 nan 0.000 0.578 42 E N 2.237 122.685 120.200 0.414 0.000 2.234 42 E HA 0.220 4.570 4.350 0.000 0.000 0.266 42 E C -2.368 174.491 176.600 0.431 0.000 0.877 42 E CA -2.241 54.367 56.400 0.347 0.000 0.758 42 E CB 1.792 31.603 29.700 0.184 0.000 1.170 42 E HN -0.052 nan 8.360 nan 0.000 0.415 43 P HA -0.105 nan 4.420 nan 0.000 0.231 43 P C -0.283 177.023 177.300 0.010 0.000 1.210 43 P CA 0.472 63.595 63.100 0.038 0.000 1.332 43 P CB -0.423 31.306 31.700 0.049 0.000 1.594 44 F N 3.075 122.947 119.950 -0.128 0.000 2.060 44 F HA 0.035 4.563 4.527 0.000 0.000 0.295 44 F C 1.079 176.816 175.800 -0.105 0.000 1.120 44 F CA 1.660 59.618 58.000 -0.070 0.000 1.205 44 F CB 0.153 39.153 39.000 0.000 0.000 0.986 44 F HN 0.197 nan 8.300 nan 0.000 0.470 45 A N -1.266 121.593 122.820 0.064 0.000 2.594 45 A HA 0.719 5.039 4.320 0.000 0.000 0.291 45 A C -0.809 176.734 177.584 -0.068 0.000 1.105 45 A CA -0.286 51.733 52.037 -0.031 0.000 0.694 45 A CB 1.267 20.295 19.000 0.046 0.000 1.291 45 A HN 0.129 nan 8.150 nan 0.000 0.410 46 S N -1.775 113.891 115.700 -0.058 0.000 2.656 46 S HA 0.973 5.443 4.470 0.000 0.000 0.273 46 S C -0.222 174.332 174.600 -0.077 0.000 1.168 46 S CA 0.017 58.190 58.200 -0.045 0.000 0.817 46 S CB 2.068 65.302 63.200 0.056 0.000 1.146 46 S HN 2.424 nan 8.310 nan 0.000 0.475 47 G N 0.687 109.413 108.800 -0.122 0.000 2.336 47 G HA2 0.421 4.381 3.960 0.000 0.000 0.300 47 G HA3 0.421 4.381 3.960 0.000 0.000 0.300 47 G C -2.591 172.218 174.900 -0.153 0.000 1.375 47 G CA -0.863 44.173 45.100 -0.105 0.000 0.885 47 G HN 0.549 nan 8.290 nan 0.000 0.599 48 K N 0.460 120.795 120.400 -0.109 0.000 2.427 48 K HA 0.620 4.940 4.320 0.000 0.000 0.252 48 K C 0.178 176.711 176.600 -0.110 0.000 0.931 48 K CA -0.691 55.526 56.287 -0.117 0.000 0.793 48 K CB 2.146 34.600 32.500 -0.077 0.000 1.211 48 K HN 0.875 nan 8.250 nan 0.000 0.426 49 T N -0.442 114.027 114.554 -0.141 0.000 2.934 49 T HA 0.006 4.356 4.350 0.000 0.000 0.306 49 T C 0.933 175.568 174.700 -0.109 0.000 1.042 49 T CA -0.485 61.525 62.100 -0.150 0.000 1.145 49 T CB 0.602 69.357 68.868 -0.190 0.000 0.982 49 T HN 0.614 nan 8.240 nan 0.000 0.544 50 S N 1.855 117.490 115.700 -0.108 0.000 2.502 50 S HA 0.081 4.551 4.470 0.000 0.000 0.251 50 S C 1.286 175.857 174.600 -0.049 0.000 1.254 50 S CA -0.082 58.086 58.200 -0.053 0.000 0.989 50 S CB 0.062 63.250 63.200 -0.020 0.000 1.015 50 S HN 0.924 nan 8.310 nan 0.000 0.529 51 E N 0.114 120.302 120.200 -0.020 0.000 2.216 51 E HA -0.087 4.263 4.350 0.000 0.000 0.192 51 E C 1.729 178.315 176.600 -0.023 0.000 0.988 51 E CA 0.996 57.387 56.400 -0.015 0.000 0.834 51 E CB -0.202 29.498 29.700 0.002 0.000 0.772 51 E HN 0.743 nan 8.360 nan 0.000 0.479 52 S N -1.161 114.520 115.700 -0.030 0.000 2.593 52 S HA 0.209 4.679 4.470 0.000 0.000 0.217 52 S C 1.478 176.037 174.600 -0.068 0.000 0.966 52 S CA 0.409 58.589 58.200 -0.035 0.000 0.914 52 S CB 0.484 63.674 63.200 -0.017 0.000 0.776 52 S HN 0.437 nan 8.310 nan 0.000 0.523 53 G N 0.549 109.290 108.800 -0.098 0.000 2.159 53 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 53 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 53 G C -0.213 174.589 174.900 -0.163 0.000 0.977 53 G CA 0.339 45.359 45.100 -0.133 0.000 0.652 53 G HN 0.673 nan 8.290 nan 0.000 0.531 54 E N -0.439 119.639 120.200 -0.204 0.000 2.179 54 E HA 0.632 4.982 4.350 0.000 0.000 0.275 54 E C -0.731 175.590 176.600 -0.465 0.000 0.945 54 E CA -1.036 55.187 56.400 -0.295 0.000 0.792 54 E CB 1.036 30.563 29.700 -0.289 0.000 1.125 54 E HN 0.219 nan 8.360 nan 0.000 0.397 55 L N 6.392 127.402 121.223 -0.355 0.000 2.294 55 L HA 0.339 4.679 4.340 0.000 0.000 0.283 55 L C -1.062 175.689 176.870 -0.199 0.000 1.015 55 L CA -0.182 54.486 54.840 -0.285 0.000 0.831 55 L CB 0.578 42.541 42.059 -0.159 0.000 1.217 55 L HN 0.584 nan 8.230 nan 0.000 0.420 56 H N 2.382 121.436 119.070 -0.026 0.000 2.771 56 H HA 0.698 5.255 4.556 0.000 0.000 0.367 56 H C 0.326 175.642 175.328 -0.019 0.000 1.172 56 H CA -1.276 54.764 56.048 -0.014 0.000 1.186 56 H CB 1.665 31.423 29.762 -0.007 0.000 1.790 56 H HN 0.774 nan 8.280 nan 0.000 0.556 57 G N 0.961 109.844 108.800 0.137 0.000 2.326 57 G HA2 -0.230 3.730 3.960 0.000 0.000 0.286 57 G HA3 -0.230 3.730 3.960 0.000 0.000 0.286 57 G C 0.148 175.060 174.900 0.019 0.000 1.096 57 G CA 0.398 45.528 45.100 0.051 0.000 1.003 57 G HN 0.586 nan 8.290 nan 0.000 0.503 58 L N -0.653 120.573 121.223 0.006 0.000 2.425 58 L HA 0.318 4.658 4.340 0.000 0.000 0.215 58 L C 1.646 178.483 176.870 -0.055 0.000 1.065 58 L CA 1.544 56.368 54.840 -0.026 0.000 0.842 58 L CB 0.144 42.186 42.059 -0.027 0.000 1.033 58 L HN 0.655 nan 8.230 nan 0.000 0.474 59 T N -4.091 110.427 114.554 -0.060 0.000 2.648 59 T HA 0.479 4.829 4.350 0.000 0.000 0.304 59 T C -0.418 174.271 174.700 -0.018 0.000 1.312 59 T CA -0.262 61.790 62.100 -0.081 0.000 1.023 59 T CB 1.862 70.643 68.868 -0.146 0.000 1.612 59 T HN 0.021 nan 8.240 nan 0.000 0.487 60 T N -2.383 112.181 114.554 0.018 0.000 2.864 60 T HA 0.505 4.855 4.350 0.000 0.000 0.289 60 T C 0.979 175.791 174.700 0.187 0.000 1.082 60 T CA -0.235 61.917 62.100 0.087 0.000 1.009 60 T CB 1.742 70.642 68.868 0.053 0.000 1.234 60 T HN 0.920 nan 8.240 nan 0.000 0.526 61 E N 0.257 120.565 120.200 0.181 0.000 2.267 61 E HA -0.214 4.136 4.350 0.000 0.000 0.197 61 E C 1.126 177.847 176.600 0.201 0.000 0.998 61 E CA 1.330 57.855 56.400 0.207 0.000 0.830 61 E CB -0.206 29.570 29.700 0.128 0.000 0.751 61 E HN 0.670 nan 8.360 nan 0.000 0.491 62 E N 1.567 121.859 120.200 0.153 0.000 2.004 62 E HA -0.074 4.276 4.350 0.000 0.000 0.192 62 E C 0.505 177.209 176.600 0.175 0.000 0.987 62 E CA 1.073 57.549 56.400 0.127 0.000 0.822 62 E CB -0.012 29.731 29.700 0.071 0.000 0.779 62 E HN 0.171 nan 8.360 nan 0.000 0.458 63 E N -0.067 120.221 120.200 0.147 0.000 2.222 63 E HA 0.071 4.421 4.350 0.000 0.000 0.312 63 E C -1.172 175.702 176.600 0.458 0.000 1.263 63 E CA 0.036 56.547 56.400 0.184 0.000 1.356 63 E CB -0.219 29.436 29.700 -0.076 0.000 1.180 63 E HN 0.022 nan 8.360 nan 0.000 0.494 64 F N 1.325 121.468 119.950 0.321 0.000 2.946 64 F HA 0.104 4.631 4.527 0.000 0.000 0.399 64 F C -0.436 175.499 175.800 0.227 0.000 1.269 64 F CA -1.233 56.943 58.000 0.294 0.000 1.165 64 F CB -0.077 39.011 39.000 0.146 0.000 2.380 64 F HN -0.049 nan 8.300 nan 0.000 0.589 65 V N -0.693 119.526 119.914 0.508 0.000 3.441 65 V HA 0.454 4.574 4.120 0.000 0.000 0.300 65 V C 0.718 176.951 176.094 0.232 0.000 1.062 65 V CA -0.589 61.877 62.300 0.277 0.000 1.064 65 V CB 0.906 32.847 31.823 0.197 0.000 1.197 65 V HN 0.407 nan 8.190 nan 0.000 0.451 66 E N 1.348 121.621 120.200 0.122 0.000 2.467 66 E HA 0.393 4.743 4.350 0.000 0.000 0.321 66 E C 0.306 176.939 176.600 0.055 0.000 1.388 66 E CA 0.219 56.669 56.400 0.083 0.000 1.508 66 E CB -0.097 29.632 29.700 0.048 0.000 1.250 66 E HN 0.909 nan 8.360 nan 0.000 0.500 67 G N 0.735 109.575 108.800 0.068 0.000 3.042 67 G HA2 0.561 4.521 3.960 0.000 0.000 0.278 67 G HA3 0.561 4.521 3.960 0.000 0.000 0.278 67 G C -0.419 174.412 174.900 -0.115 0.000 1.371 67 G CA -0.836 44.212 45.100 -0.087 0.000 1.009 67 G HN 0.172 nan 8.290 nan 0.000 0.523 68 I N 0.356 120.793 120.570 -0.222 0.000 2.428 68 I HA 0.323 4.493 4.170 0.000 0.000 0.289 68 I C -0.702 175.259 176.117 -0.260 0.000 1.019 68 I CA -0.333 60.883 61.300 -0.141 0.000 1.351 68 I CB 0.917 38.869 38.000 -0.080 0.000 1.412 68 I HN 0.314 nan 8.210 nan 0.000 0.513 69 Y N 4.086 124.253 120.300 -0.223 0.000 2.650 69 Y HA 0.566 5.116 4.550 0.000 0.000 0.331 69 Y C -0.085 175.765 175.900 -0.083 0.000 1.082 69 Y CA -1.008 56.958 58.100 -0.223 0.000 1.171 69 Y CB 1.599 39.690 38.460 -0.616 0.000 1.326 69 Y HN 0.376 nan 8.280 nan 0.000 0.513 70 K N 0.658 121.129 120.400 0.118 0.000 2.652 70 K HA 0.579 4.899 4.320 0.000 0.000 0.249 70 K C -2.407 174.256 176.600 0.106 0.000 0.986 70 K CA -0.385 55.880 56.287 -0.037 0.000 0.867 70 K CB 1.159 33.306 32.500 -0.587 0.000 1.201 70 K HN 0.462 nan 8.250 nan 0.000 0.450 71 V N 4.355 124.352 119.914 0.138 0.000 2.304 71 V HA 0.204 4.324 4.120 0.000 0.000 0.269 71 V C -0.143 175.999 176.094 0.080 0.000 1.036 71 V CA -0.488 61.887 62.300 0.125 0.000 0.840 71 V CB 0.879 32.795 31.823 0.155 0.000 1.036 71 V HN 0.762 nan 8.190 nan 0.000 0.466 72 E N 5.706 125.961 120.200 0.092 0.000 2.130 72 E HA 0.392 4.743 4.350 0.000 0.000 0.284 72 E C -0.880 175.721 176.600 0.001 0.000 1.018 72 E CA -0.550 55.868 56.400 0.030 0.000 0.817 72 E CB 0.899 30.618 29.700 0.031 0.000 1.078 72 E HN 0.655 nan 8.360 nan 0.000 0.396 73 I N 4.489 125.038 120.570 -0.035 0.000 2.306 73 I HA 0.063 4.233 4.170 0.000 0.000 0.288 73 I C -0.037 176.054 176.117 -0.044 0.000 1.036 73 I CA -0.690 60.560 61.300 -0.084 0.000 1.221 73 I CB 0.915 38.842 38.000 -0.123 0.000 1.385 73 I HN 0.527 nan 8.210 nan 0.000 0.472 74 D N 4.868 125.254 120.400 -0.022 0.000 2.479 74 D HA -0.059 4.581 4.640 0.000 0.000 0.253 74 D C 1.562 177.880 176.300 0.030 0.000 1.278 74 D CA 0.181 54.212 54.000 0.051 0.000 1.145 74 D CB 0.649 41.500 40.800 0.085 0.000 1.118 74 D HN 0.671 nan 8.370 nan 0.000 0.513 75 T N 0.447 115.030 114.554 0.050 0.000 2.985 75 T HA -0.124 4.227 4.350 0.000 0.000 0.266 75 T C 1.756 176.578 174.700 0.203 0.000 1.076 75 T CA 0.668 62.808 62.100 0.067 0.000 1.135 75 T CB -0.065 68.841 68.868 0.064 0.000 0.890 75 T HN 0.334 nan 8.240 nan 0.000 0.480 76 K N 1.274 121.794 120.400 0.199 0.000 2.002 76 K HA -0.069 4.252 4.320 0.000 0.000 0.209 76 K C 2.532 179.236 176.600 0.173 0.000 1.048 76 K CA 1.543 57.958 56.287 0.214 0.000 0.930 76 K CB -0.415 32.164 32.500 0.132 0.000 0.714 76 K HN 0.302 nan 8.250 nan 0.000 0.438 77 S N 0.135 115.906 115.700 0.119 0.000 2.383 77 S HA -0.196 4.274 4.470 0.000 0.000 0.229 77 S C 1.579 176.217 174.600 0.064 0.000 1.030 77 S CA 1.373 59.623 58.200 0.083 0.000 1.002 77 S CB -0.536 62.706 63.200 0.071 0.000 0.829 77 S HN 0.417 nan 8.310 nan 0.000 0.467 78 Y N 0.882 121.120 120.300 -0.103 0.000 2.097 78 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 78 Y C 1.823 177.576 175.900 -0.245 0.000 1.152 78 Y CA 1.288 59.235 58.100 -0.255 0.000 1.136 78 Y CB -0.713 37.468 38.460 -0.464 0.000 0.975 78 Y HN 0.313 nan 8.280 nan 0.000 0.498 79 W N 0.552 121.802 121.300 -0.083 0.000 2.418 79 W HA -0.053 4.607 4.660 0.000 0.000 0.292 79 W C 2.382 178.834 176.519 -0.111 0.000 1.213 79 W CA 0.936 58.190 57.345 -0.151 0.000 1.283 79 W CB -0.185 29.264 29.460 -0.019 0.000 1.119 79 W HN -0.149 nan 8.180 nan 0.000 0.542 80 K N 0.223 120.708 120.400 0.142 0.000 2.209 80 K HA -0.102 4.218 4.320 0.000 0.000 0.204 80 K C 2.165 178.779 176.600 0.024 0.000 1.048 80 K CA 1.207 57.542 56.287 0.080 0.000 0.940 80 K CB -0.379 32.162 32.500 0.069 0.000 0.729 80 K HN 0.141 nan 8.250 nan 0.000 0.451 81 A N 1.273 124.078 122.820 -0.024 0.000 1.930 81 A HA -0.109 4.211 4.320 0.000 0.000 0.217 81 A C 1.938 179.489 177.584 -0.056 0.000 1.175 81 A CA 0.993 53.001 52.037 -0.048 0.000 0.627 81 A CB -0.277 18.675 19.000 -0.080 0.000 0.815 81 A HN 0.100 nan 8.150 nan 0.000 0.443 82 L N -1.390 119.780 121.223 -0.088 0.000 2.376 82 L HA 0.040 4.380 4.340 0.000 0.000 0.219 82 L C 1.830 178.708 176.870 0.014 0.000 1.133 82 L CA 1.807 56.615 54.840 -0.053 0.000 0.816 82 L CB -1.441 40.584 42.059 -0.057 0.000 0.933 82 L HN 0.722 nan 8.230 nan 0.000 0.449 83 G N 0.108 108.928 108.800 0.033 0.000 2.144 83 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 83 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 83 G C 0.161 175.099 174.900 0.062 0.000 0.988 83 G CA -0.044 45.081 45.100 0.041 0.000 0.659 83 G HN 0.304 nan 8.290 nan 0.000 0.522 84 I N 1.655 122.285 120.570 0.100 0.000 2.460 84 I HA 0.530 4.700 4.170 0.000 0.000 0.298 84 I C 0.658 176.826 176.117 0.085 0.000 0.989 84 I CA -0.694 60.662 61.300 0.094 0.000 1.173 84 I CB 2.114 40.180 38.000 0.110 0.000 1.338 84 I HN 0.219 nan 8.210 nan 0.000 0.456 85 S N 6.011 121.737 115.700 0.044 0.000 2.434 85 S HA 0.489 4.959 4.470 0.000 0.000 0.318 85 S C -2.107 172.442 174.600 -0.086 0.000 1.062 85 S CA -1.240 56.969 58.200 0.015 0.000 1.116 85 S CB 0.062 63.279 63.200 0.028 0.000 0.977 85 S HN 0.393 nan 8.310 nan 0.000 0.480 86 P HA 0.233 nan 4.420 nan 0.000 0.275 86 P C 0.265 177.327 177.300 -0.397 0.000 1.266 86 P CA -0.651 62.256 63.100 -0.321 0.000 0.793 86 P CB 0.655 32.309 31.700 -0.077 0.000 1.074 87 F N 0.231 119.757 119.950 -0.707 0.000 2.164 87 F HA 0.093 4.620 4.527 0.000 0.000 0.287 87 F C 1.051 176.624 175.800 -0.377 0.000 1.086 87 F CA 0.704 58.312 58.000 -0.653 0.000 1.249 87 F CB -0.908 37.590 39.000 -0.838 0.000 1.059 87 F HN 0.261 nan 8.300 nan 0.000 0.490 88 H N 1.062 120.070 119.070 -0.103 0.000 2.732 88 H HA 0.093 4.649 4.556 0.000 0.000 0.351 88 H C 1.264 176.494 175.328 -0.164 0.000 1.090 88 H CA 0.198 56.157 56.048 -0.147 0.000 1.431 88 H CB 0.599 30.414 29.762 0.089 0.000 1.447 88 H HN 0.153 nan 8.280 nan 0.000 0.582 89 E N 1.787 121.905 120.200 -0.137 0.000 2.072 89 E HA -0.094 4.257 4.350 0.000 0.000 0.191 89 E C 0.349 176.939 176.600 -0.016 0.000 0.985 89 E CA 1.279 57.603 56.400 -0.127 0.000 0.801 89 E CB 0.163 29.719 29.700 -0.241 0.000 0.750 89 E HN 0.815 nan 8.360 nan 0.000 0.452 90 H N -3.734 115.360 119.070 0.040 0.000 2.987 90 H HA 0.571 5.127 4.556 0.000 0.000 0.316 90 H C -1.373 173.889 175.328 -0.110 0.000 1.380 90 H CA -0.676 55.360 56.048 -0.020 0.000 1.160 90 H CB 0.717 30.474 29.762 -0.008 0.000 1.865 90 H HN -0.038 nan 8.280 nan 0.000 0.521 91 A N 1.290 124.075 122.820 -0.058 0.000 2.289 91 A HA 0.384 4.704 4.320 0.000 0.000 0.298 91 A C -0.107 177.508 177.584 0.051 0.000 1.208 91 A CA -0.424 51.450 52.037 -0.271 0.000 0.845 91 A CB 0.543 19.152 19.000 -0.652 0.000 1.125 91 A HN 0.663 nan 8.150 nan 0.000 0.517 92 E N 2.350 122.634 120.200 0.140 0.000 2.218 92 E HA 0.530 4.880 4.350 0.000 0.000 0.263 92 E C -1.713 174.960 176.600 0.122 0.000 0.879 92 E CA -0.476 56.000 56.400 0.127 0.000 0.762 92 E CB 1.647 31.437 29.700 0.149 0.000 1.166 92 E HN 0.400 nan 8.360 nan 0.000 0.415 93 V N 4.850 124.833 119.914 0.116 0.000 2.357 93 V HA 0.349 4.469 4.120 0.000 0.000 0.284 93 V C -0.422 175.815 176.094 0.239 0.000 1.018 93 V CA -0.791 61.616 62.300 0.178 0.000 0.841 93 V CB 1.496 33.431 31.823 0.186 0.000 0.991 93 V HN 0.469 nan 8.190 nan 0.000 0.437 94 V N 6.921 126.981 119.914 0.243 0.000 2.378 94 V HA 0.695 4.815 4.120 0.000 0.000 0.288 94 V C -0.500 175.830 176.094 0.394 0.000 1.016 94 V CA -0.440 62.004 62.300 0.239 0.000 0.840 94 V CB 0.936 32.846 31.823 0.145 0.000 0.994 94 V HN 0.814 nan 8.190 nan 0.000 0.431 95 F N 1.284 121.317 119.950 0.138 0.000 2.668 95 F HA 0.777 5.304 4.527 0.000 0.000 0.309 95 F C -0.299 175.577 175.800 0.127 0.000 1.117 95 F CA -1.040 57.025 58.000 0.108 0.000 0.951 95 F CB 1.203 40.234 39.000 0.052 0.000 1.323 95 F HN 0.204 nan 8.300 nan 0.000 0.451 96 T N 2.088 116.758 114.554 0.193 0.000 2.817 96 T HA 0.714 5.064 4.350 0.000 0.000 0.293 96 T C -0.060 174.710 174.700 0.117 0.000 0.964 96 T CA -0.024 62.135 62.100 0.098 0.000 1.085 96 T CB 1.014 69.949 68.868 0.112 0.000 0.921 96 T HN 0.931 nan 8.240 nan 0.000 0.502 97 A N 2.929 125.755 122.820 0.010 0.000 2.337 97 A HA 0.679 4.999 4.320 0.000 0.000 0.331 97 A C 0.683 178.247 177.584 -0.034 0.000 1.137 97 A CA -1.040 50.916 52.037 -0.135 0.000 0.807 97 A CB 0.162 18.835 19.000 -0.543 0.000 1.250 97 A HN 0.914 nan 8.150 nan 0.000 0.468 98 N N 0.401 119.117 118.700 0.027 0.000 2.690 98 N HA -0.266 4.474 4.740 0.000 0.000 0.249 98 N C 0.636 176.169 175.510 0.038 0.000 1.125 98 N CA 1.233 54.288 53.050 0.009 0.000 0.794 98 N CB -0.799 37.609 38.487 -0.131 0.000 1.152 98 N HN 0.857 nan 8.380 nan 0.000 0.571 99 D N -0.862 119.581 120.400 0.071 0.000 2.357 99 D HA -0.119 4.521 4.640 0.000 0.000 0.216 99 D C 0.027 176.353 176.300 0.044 0.000 0.973 99 D CA 1.158 55.193 54.000 0.058 0.000 0.912 99 D CB -0.072 40.771 40.800 0.071 0.000 0.900 99 D HN 0.311 nan 8.370 nan 0.000 0.501 100 S N -0.279 115.445 115.700 0.040 0.000 2.569 100 S HA 0.555 5.025 4.470 0.000 0.000 0.215 100 S C 0.136 174.741 174.600 0.009 0.000 1.096 100 S CA -0.202 58.012 58.200 0.023 0.000 1.183 100 S CB 0.953 64.167 63.200 0.022 0.000 1.324 100 S HN 0.790 nan 8.310 nan 0.000 0.421 101 G N 3.007 111.811 108.800 0.007 0.000 2.661 101 G HA2 -0.079 3.881 3.960 0.000 0.000 0.685 101 G HA3 -0.079 3.881 3.960 0.000 0.000 0.685 101 G C -3.445 171.446 174.900 -0.016 0.000 1.298 101 G CA -1.207 43.891 45.100 -0.003 0.000 0.855 101 G HN 0.173 nan 8.290 nan 0.000 0.560 102 P HA 0.432 nan 4.420 nan 0.000 0.282 102 P C -0.392 176.871 177.300 -0.062 0.000 1.262 102 P CA 0.099 63.176 63.100 -0.038 0.000 0.773 102 P CB 0.845 32.537 31.700 -0.013 0.000 0.879 103 R N 2.616 123.055 120.500 -0.101 0.000 2.774 103 R HA 0.437 4.777 4.340 0.000 0.000 0.272 103 R C -0.016 176.140 176.300 -0.240 0.000 1.000 103 R CA -1.066 54.914 56.100 -0.200 0.000 0.906 103 R CB 2.378 32.484 30.300 -0.322 0.000 1.227 103 R HN 0.462 nan 8.270 nan 0.000 0.468 104 R N 1.263 121.626 120.500 -0.228 0.000 2.308 104 R HA 0.257 4.597 4.340 0.000 0.000 0.305 104 R C -0.899 175.249 176.300 -0.253 0.000 1.053 104 R CA 0.020 56.050 56.100 -0.117 0.000 0.957 104 R CB 0.600 30.871 30.300 -0.048 0.000 1.022 104 R HN 0.460 nan 8.270 nan 0.000 0.461 105 Y N 1.008 121.332 120.300 0.040 0.000 2.388 105 Y HA 0.211 4.761 4.550 0.000 0.000 0.328 105 Y C 0.000 175.911 175.900 0.018 0.000 0.963 105 Y CA -0.567 57.546 58.100 0.022 0.000 1.240 105 Y CB 2.109 40.623 38.460 0.090 0.000 1.118 105 Y HN 0.437 nan 8.280 nan 0.000 0.484 106 T N 5.559 120.170 114.554 0.095 0.000 2.801 106 T HA 0.378 4.728 4.350 0.000 0.000 0.306 106 T C -0.189 174.523 174.700 0.019 0.000 1.020 106 T CA -0.479 61.652 62.100 0.052 0.000 0.948 106 T CB 0.080 68.957 68.868 0.015 0.000 0.962 106 T HN 0.249 nan 8.240 nan 0.000 0.465 107 I N 3.882 124.461 120.570 0.015 0.000 2.287 107 I HA 0.441 4.611 4.170 0.000 0.000 0.290 107 I C 0.761 176.868 176.117 -0.018 0.000 1.069 107 I CA -1.012 60.273 61.300 -0.025 0.000 1.237 107 I CB -0.416 37.574 38.000 -0.017 0.000 1.418 107 I HN 0.586 nan 8.210 nan 0.000 0.481 108 A N 5.438 128.247 122.820 -0.017 0.000 2.279 108 A HA 0.941 5.262 4.320 0.000 0.000 0.303 108 A C -0.133 177.456 177.584 0.008 0.000 1.108 108 A CA -0.397 51.633 52.037 -0.012 0.000 0.830 108 A CB 1.212 20.207 19.000 -0.009 0.000 1.106 108 A HN 0.827 nan 8.150 nan 0.000 0.493 109 A N 0.677 123.503 122.820 0.011 0.000 2.491 109 A HA 0.568 4.888 4.320 0.000 0.000 0.293 109 A C -1.414 176.203 177.584 0.054 0.000 1.047 109 A CA -0.346 51.723 52.037 0.053 0.000 0.735 109 A CB 0.883 19.905 19.000 0.037 0.000 1.281 109 A HN 1.399 nan 8.150 nan 0.000 0.398 110 L N 2.732 124.021 121.223 0.110 0.000 2.309 110 L HA 0.803 5.143 4.340 0.000 0.000 0.282 110 L C -0.919 176.077 176.870 0.209 0.000 1.036 110 L CA -0.335 54.578 54.840 0.123 0.000 0.806 110 L CB 1.120 43.245 42.059 0.112 0.000 1.220 110 L HN 0.645 nan 8.230 nan 0.000 0.429 111 L N 3.663 125.032 121.223 0.243 0.000 2.354 111 L HA 0.740 5.080 4.340 0.000 0.000 0.269 111 L C -0.301 176.918 176.870 0.581 0.000 1.005 111 L CA -0.503 54.587 54.840 0.417 0.000 0.819 111 L CB 1.974 44.263 42.059 0.383 0.000 1.311 111 L HN 0.585 nan 8.230 nan 0.000 0.423 112 S N 0.703 116.734 115.700 0.552 0.000 2.570 112 S HA 0.410 4.880 4.470 0.000 0.000 0.270 112 S C -2.179 172.311 174.600 -0.182 0.000 1.149 112 S CA -0.743 57.580 58.200 0.205 0.000 0.837 112 S CB 2.460 65.745 63.200 0.141 0.000 1.124 112 S HN 0.333 nan 8.310 nan 0.000 0.465 113 P HA -0.120 nan 4.420 nan 0.000 0.213 113 P C 0.309 177.447 177.300 -0.270 0.000 1.176 113 P CA 1.717 64.331 63.100 -0.811 0.000 0.919 113 P CB 0.026 31.469 31.700 -0.428 0.000 0.791 114 Y N -2.270 117.959 120.300 -0.119 0.000 2.485 114 Y HA 0.422 4.972 4.550 0.000 0.000 0.260 114 Y C 0.929 176.881 175.900 0.086 0.000 1.173 114 Y CA 0.031 58.110 58.100 -0.036 0.000 1.252 114 Y CB 0.351 38.712 38.460 -0.165 0.000 1.123 114 Y HN -0.126 nan 8.280 nan 0.000 0.524 115 S N -0.083 115.798 115.700 0.301 0.000 2.556 115 S HA 0.676 5.146 4.470 0.000 0.000 0.271 115 S C -1.840 172.963 174.600 0.338 0.000 1.135 115 S CA -0.518 57.855 58.200 0.288 0.000 0.858 115 S CB 1.122 64.398 63.200 0.127 0.000 1.114 115 S HN 0.195 nan 8.310 nan 0.000 0.468 116 Y N 0.285 120.643 120.300 0.097 0.000 2.565 116 Y HA 0.716 5.266 4.550 0.000 0.000 0.330 116 Y C -1.011 174.901 175.900 0.020 0.000 1.150 116 Y CA -0.742 57.393 58.100 0.058 0.000 1.055 116 Y CB 0.670 39.151 38.460 0.035 0.000 1.337 116 Y HN 0.670 nan 8.280 nan 0.000 0.457 117 S N 1.613 117.344 115.700 0.053 0.000 2.566 117 S HA 0.822 5.292 4.470 0.000 0.000 0.298 117 S C -1.071 173.590 174.600 0.101 0.000 1.083 117 S CA -0.515 57.661 58.200 -0.041 0.000 0.978 117 S CB 1.970 65.160 63.200 -0.016 0.000 1.073 117 S HN 1.166 nan 8.310 nan 0.000 0.491 118 T N 1.710 116.298 114.554 0.056 0.000 3.050 118 T HA 0.557 4.907 4.350 0.000 0.000 0.310 118 T C -1.018 173.696 174.700 0.024 0.000 0.978 118 T CA -0.198 61.953 62.100 0.085 0.000 1.013 118 T CB 1.025 69.993 68.868 0.166 0.000 1.000 118 T HN 0.733 nan 8.240 nan 0.000 0.447 119 T N 3.595 118.154 114.554 0.008 0.000 2.925 119 T HA 0.791 5.141 4.350 0.000 0.000 0.285 119 T C -0.407 174.271 174.700 -0.036 0.000 1.021 119 T CA -0.545 61.545 62.100 -0.015 0.000 1.042 119 T CB 1.418 70.279 68.868 -0.011 0.000 1.037 119 T HN 0.840 nan 8.240 nan 0.000 0.481 120 A N 2.077 124.865 122.820 -0.053 0.000 2.318 120 A HA 0.700 5.020 4.320 0.000 0.000 0.317 120 A C -0.722 176.832 177.584 -0.051 0.000 1.159 120 A CA -0.588 51.407 52.037 -0.071 0.000 0.799 120 A CB 0.840 19.769 19.000 -0.119 0.000 1.194 120 A HN 0.644 nan 8.150 nan 0.000 0.479 121 V N 3.746 123.632 119.914 -0.047 0.000 2.313 121 V HA 0.313 4.433 4.120 0.000 0.000 0.278 121 V C -0.394 175.643 176.094 -0.094 0.000 1.017 121 V CA -0.404 61.864 62.300 -0.055 0.000 0.823 121 V CB 1.185 32.985 31.823 -0.038 0.000 1.010 121 V HN 0.604 nan 8.190 nan 0.000 0.443 122 V N 5.244 125.079 119.914 -0.131 0.000 2.311 122 V HA 0.543 4.663 4.120 0.000 0.000 0.275 122 V C 0.445 176.420 176.094 -0.197 0.000 1.022 122 V CA -0.218 61.934 62.300 -0.246 0.000 0.830 122 V CB 1.559 33.199 31.823 -0.306 0.000 1.012 122 V HN 0.991 nan 8.190 nan 0.000 0.452 123 T N 1.911 116.350 114.554 -0.192 0.000 2.924 123 T HA 0.630 4.980 4.350 0.000 0.000 0.291 123 T C -0.710 173.906 174.700 -0.140 0.000 1.045 123 T CA -0.964 61.057 62.100 -0.131 0.000 1.015 123 T CB 2.243 71.062 68.868 -0.081 0.000 1.103 123 T HN 0.657 nan 8.240 nan 0.000 0.496 124 N N 1.015 119.656 118.700 -0.098 0.000 2.240 124 N HA 0.537 5.277 4.740 0.000 0.000 0.302 124 N C -2.893 172.588 175.510 -0.049 0.000 1.106 124 N CA -1.354 51.646 53.050 -0.082 0.000 0.778 124 N CB 0.886 39.325 38.487 -0.081 0.000 1.431 124 N HN 0.437 nan 8.380 nan 0.000 0.479 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 125 P CB 0.000 31.695 31.700 -0.008 0.000 0.726