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 3cfm_1_A 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 0.000 175.027 174.990 0.061 0.000 1.270 10 C CA 0.000 59.045 59.018 0.046 0.000 1.963 10 C CB 0.000 27.778 27.740 0.063 0.000 2.134 11 P HA 0.163 nan 4.420 nan 0.000 0.240 11 P C -0.063 177.296 177.300 0.100 0.000 1.190 11 P CA 0.429 63.620 63.100 0.152 0.000 0.781 11 P CB 0.389 32.276 31.700 0.312 0.000 0.931 12 L N 0.343 121.506 121.223 -0.100 0.000 2.491 12 L HA 0.483 4.826 4.340 0.005 0.000 0.267 12 L C -1.130 175.680 176.870 -0.099 0.000 0.971 12 L CA -0.668 54.075 54.840 -0.161 0.000 0.857 12 L CB 1.430 43.158 42.059 -0.551 0.000 1.226 12 L HN -0.245 nan 8.230 nan 0.000 0.408 13 M N 4.881 124.448 119.600 -0.056 0.000 2.530 13 M HA 0.715 5.198 4.480 0.005 0.000 0.307 13 M C -1.217 175.004 176.300 -0.132 0.000 1.161 13 M CA -1.037 54.191 55.300 -0.120 0.000 0.903 13 M CB 2.469 35.018 32.600 -0.084 0.000 1.711 13 M HN 0.232 nan 8.290 nan 0.000 0.451 14 V N 2.007 121.803 119.914 -0.195 0.000 2.656 14 V HA 0.540 4.662 4.120 0.005 0.000 0.307 14 V C -0.624 175.362 176.094 -0.180 0.000 1.051 14 V CA -0.872 61.337 62.300 -0.152 0.000 0.893 14 V CB 2.266 34.011 31.823 -0.130 0.000 0.999 14 V HN 0.770 nan 8.190 nan 0.000 0.426 15 K N 3.166 123.488 120.400 -0.131 0.000 2.378 15 K HA 0.843 5.165 4.320 0.005 0.000 0.252 15 K C -1.639 174.895 176.600 -0.109 0.000 0.931 15 K CA -0.763 55.454 56.287 -0.117 0.000 0.794 15 K CB 2.714 35.165 32.500 -0.081 0.000 1.181 15 K HN 0.421 nan 8.250 nan 0.000 0.425 16 V N 4.031 123.868 119.914 -0.127 0.000 2.577 16 V HA 0.451 4.573 4.120 0.005 0.000 0.303 16 V C -0.617 175.391 176.094 -0.144 0.000 1.042 16 V CA -0.918 61.289 62.300 -0.154 0.000 0.872 16 V CB 1.614 33.294 31.823 -0.238 0.000 0.998 16 V HN 0.625 nan 8.190 nan 0.000 0.423 17 L N 3.035 124.195 121.223 -0.104 0.000 2.330 17 L HA 0.655 4.997 4.340 0.005 0.000 0.271 17 L C -0.636 176.202 176.870 -0.053 0.000 1.013 17 L CA -0.554 54.248 54.840 -0.063 0.000 0.816 17 L CB 2.164 44.217 42.059 -0.010 0.000 1.287 17 L HN 0.596 nan 8.230 nan 0.000 0.435 18 D N 1.241 121.638 120.400 -0.006 0.000 2.392 18 D HA 0.335 4.978 4.640 0.005 0.000 0.228 18 D C 0.335 176.741 176.300 0.177 0.000 1.074 18 D CA -0.333 53.723 54.000 0.093 0.000 0.838 18 D CB 2.217 43.083 40.800 0.110 0.000 1.067 18 D HN 0.602 nan 8.370 nan 0.000 0.511 19 A N 3.367 126.337 122.820 0.249 0.000 2.208 19 A HA 0.048 4.371 4.320 0.005 0.000 0.209 19 A C 1.862 179.567 177.584 0.200 0.000 1.161 19 A CA 0.356 52.511 52.037 0.196 0.000 0.782 19 A CB 0.159 19.269 19.000 0.183 0.000 0.816 19 A HN 0.483 nan 8.150 nan 0.000 0.477 20 V N -0.470 119.616 119.914 0.288 0.000 2.379 20 V HA -0.098 4.025 4.120 0.005 0.000 0.243 20 V C 2.430 178.630 176.094 0.178 0.000 1.035 20 V CA 1.821 64.263 62.300 0.237 0.000 1.035 20 V CB -0.544 31.479 31.823 0.333 0.000 0.673 20 V HN 0.514 nan 8.190 nan 0.000 0.457 21 R N -0.049 120.563 120.500 0.188 0.000 2.254 21 R HA 0.258 4.601 4.340 0.005 0.000 0.195 21 R C 1.378 177.735 176.300 0.095 0.000 0.957 21 R CA 0.633 56.811 56.100 0.129 0.000 1.024 21 R CB 0.153 30.530 30.300 0.128 0.000 0.952 21 R HN 0.550 nan 8.270 nan 0.000 0.484 22 G N 1.429 110.287 108.800 0.097 0.000 2.333 22 G HA2 -0.249 3.714 3.960 0.005 0.000 0.296 22 G HA3 -0.249 3.714 3.960 0.005 0.000 0.296 22 G C -0.461 174.472 174.900 0.055 0.000 1.059 22 G CA 0.496 45.637 45.100 0.069 0.000 1.050 22 G HN 0.288 nan 8.290 nan 0.000 0.508 23 S N -0.375 115.359 115.700 0.056 0.000 2.596 23 S HA 0.734 5.206 4.470 0.005 0.000 0.270 23 S C -2.880 171.733 174.600 0.021 0.000 1.155 23 S CA -1.088 57.136 58.200 0.040 0.000 0.827 23 S CB 2.666 65.896 63.200 0.049 0.000 1.130 23 S HN 0.133 nan 8.310 nan 0.000 0.467 24 P HA 0.246 nan 4.420 nan 0.000 0.267 24 P C -1.336 175.942 177.300 -0.038 0.000 1.200 24 P CA -0.141 62.944 63.100 -0.026 0.000 0.772 24 P CB 0.255 31.943 31.700 -0.020 0.000 0.855 25 A N 4.057 126.798 122.820 -0.133 0.000 2.316 25 A HA 0.406 4.728 4.320 0.005 0.000 0.311 25 A C 0.091 177.576 177.584 -0.164 0.000 1.339 25 A CA -0.454 51.426 52.037 -0.262 0.000 0.960 25 A CB -0.793 17.762 19.000 -0.741 0.000 1.152 25 A HN 0.447 nan 8.150 nan 0.000 0.547 26 I N 1.820 122.404 120.570 0.023 0.000 2.499 26 I HA 0.210 4.383 4.170 0.005 0.000 0.296 26 I C 0.915 177.066 176.117 0.057 0.000 0.992 26 I CA -0.388 60.926 61.300 0.022 0.000 1.297 26 I CB 0.886 38.907 38.000 0.036 0.000 1.410 26 I HN 0.799 nan 8.210 nan 0.000 0.507 27 N N 2.901 121.606 118.700 0.008 0.000 2.740 27 N HA -0.154 4.588 4.740 0.005 0.000 0.248 27 N C -1.087 174.440 175.510 0.028 0.000 1.062 27 N CA 0.299 53.357 53.050 0.014 0.000 0.704 27 N CB -0.751 37.751 38.487 0.026 0.000 0.968 27 N HN 0.334 nan 8.380 nan 0.000 0.547 28 V N 0.587 120.479 119.914 -0.038 0.000 2.406 28 V HA 0.662 4.785 4.120 0.005 0.000 0.272 28 V C 1.098 177.153 176.094 -0.064 0.000 1.043 28 V CA -0.383 61.873 62.300 -0.073 0.000 0.915 28 V CB 1.031 32.710 31.823 -0.239 0.000 0.988 28 V HN 0.464 nan 8.190 nan 0.000 0.466 29 A N 5.430 128.239 122.820 -0.019 0.000 2.425 29 A HA 0.646 4.969 4.320 0.005 0.000 0.249 29 A C -0.357 177.211 177.584 -0.028 0.000 1.084 29 A CA -0.193 51.829 52.037 -0.024 0.000 0.781 29 A CB 0.529 19.566 19.000 0.063 0.000 1.019 29 A HN 0.730 nan 8.150 nan 0.000 0.490 30 V N 4.325 124.167 119.914 -0.121 0.000 2.623 30 V HA 0.361 4.484 4.120 0.005 0.000 0.304 30 V C -0.671 175.277 176.094 -0.244 0.000 1.054 30 V CA -0.566 61.675 62.300 -0.099 0.000 0.882 30 V CB 1.619 33.373 31.823 -0.116 0.000 1.002 30 V HN 0.967 nan 8.190 nan 0.000 0.424 31 H N 3.020 122.014 119.070 -0.127 0.000 2.505 31 H HA 0.639 5.198 4.556 0.005 0.000 0.338 31 H C -1.071 174.062 175.328 -0.326 0.000 1.057 31 H CA -0.525 55.367 56.048 -0.260 0.000 1.202 31 H CB 2.567 32.188 29.762 -0.234 0.000 1.466 31 H HN 0.414 nan 8.280 nan 0.000 0.499 32 V N 4.655 124.372 119.914 -0.329 0.000 2.513 32 V HA 0.365 4.488 4.120 0.005 0.000 0.299 32 V C -0.504 175.384 176.094 -0.344 0.000 1.035 32 V CA -0.607 61.611 62.300 -0.138 0.000 0.889 32 V CB 1.109 33.012 31.823 0.134 0.000 0.988 32 V HN 0.487 nan 8.190 nan 0.000 0.440 33 F N 2.487 122.536 119.950 0.165 0.000 2.593 33 F HA 0.744 5.273 4.527 0.004 0.000 0.320 33 F C 0.104 176.016 175.800 0.186 0.000 1.060 33 F CA -0.834 57.289 58.000 0.205 0.000 0.940 33 F CB 1.990 41.059 39.000 0.116 0.000 1.268 33 F HN 0.300 nan 8.300 nan 0.000 0.475 34 R N 1.853 122.554 120.500 0.335 0.000 2.575 34 R HA 0.330 4.672 4.340 0.005 0.000 0.293 34 R C -1.092 175.176 176.300 -0.053 0.000 0.983 34 R CA -0.867 55.144 56.100 -0.149 0.000 0.887 34 R CB 1.727 31.706 30.300 -0.535 0.000 1.184 34 R HN 0.735 nan 8.270 nan 0.000 0.445 35 K N 2.818 123.048 120.400 -0.284 0.000 2.412 35 K HA 0.175 4.497 4.320 0.005 0.000 0.284 35 K C -0.375 176.025 176.600 -0.334 0.000 1.046 35 K CA 0.047 56.008 56.287 -0.542 0.000 0.999 35 K CB 0.836 32.875 32.500 -0.768 0.000 0.941 35 K HN 0.645 nan 8.250 nan 0.000 0.474 36 A N 3.371 126.036 122.820 -0.258 0.000 2.272 36 A HA 0.401 4.724 4.320 0.005 0.000 0.275 36 A C 1.121 178.601 177.584 -0.172 0.000 1.096 36 A CA 0.351 52.291 52.037 -0.162 0.000 0.822 36 A CB 0.594 19.536 19.000 -0.096 0.000 1.088 36 A HN 0.908 nan 8.150 nan 0.000 0.495 37 A N 0.017 122.766 122.820 -0.119 0.000 2.019 37 A HA -0.106 4.217 4.320 0.005 0.000 0.219 37 A C 1.233 178.753 177.584 -0.107 0.000 1.164 37 A CA 1.989 53.963 52.037 -0.106 0.000 0.644 37 A CB -0.679 18.278 19.000 -0.072 0.000 0.805 37 A HN 0.868 nan 8.150 nan 0.000 0.449 38 D N -2.014 118.323 120.400 -0.104 0.000 2.319 38 D HA 0.140 4.783 4.640 0.005 0.000 0.230 38 D C -0.210 176.008 176.300 -0.135 0.000 1.094 38 D CA 0.520 54.461 54.000 -0.098 0.000 0.856 38 D CB -0.365 40.392 40.800 -0.071 0.000 0.915 38 D HN 0.291 nan 8.370 nan 0.000 0.517 39 D N -0.874 119.410 120.400 -0.195 0.000 3.090 39 D HA -0.153 4.489 4.640 0.005 0.000 0.215 39 D C -0.387 175.700 176.300 -0.356 0.000 1.140 39 D CA 1.483 55.315 54.000 -0.280 0.000 0.937 39 D CB -1.666 39.007 40.800 -0.212 0.000 1.108 39 D HN 0.576 nan 8.370 nan 0.000 0.420 40 T N -3.450 110.933 114.554 -0.285 0.000 2.934 40 T HA 0.525 4.878 4.350 0.005 0.000 0.283 40 T C 0.128 174.644 174.700 -0.306 0.000 1.005 40 T CA -0.726 61.226 62.100 -0.247 0.000 1.041 40 T CB 0.986 69.801 68.868 -0.088 0.000 1.042 40 T HN 0.191 nan 8.240 nan 0.000 0.505 41 W N 1.564 122.827 121.300 -0.062 0.000 2.416 41 W HA 0.361 5.025 4.660 0.006 0.000 0.318 41 W C 0.586 177.156 176.519 0.084 0.000 1.150 41 W CA -0.691 56.630 57.345 -0.040 0.000 1.392 41 W CB 0.326 29.665 29.460 -0.201 0.000 1.311 41 W HN 0.624 nan 8.180 nan 0.000 0.436 42 E N 4.751 125.160 120.200 0.349 0.000 2.283 42 E HA 0.178 4.530 4.350 0.005 0.000 0.278 42 E C -2.093 174.779 176.600 0.454 0.000 1.027 42 E CA -1.996 54.592 56.400 0.314 0.000 0.843 42 E CB 0.880 30.687 29.700 0.179 0.000 1.062 42 E HN -0.063 nan 8.360 nan 0.000 0.401 43 P HA -0.084 nan 4.420 nan 0.000 0.264 43 P C -0.719 176.676 177.300 0.159 0.000 1.193 43 P CA 0.514 63.724 63.100 0.185 0.000 0.763 43 P CB 0.286 32.060 31.700 0.123 0.000 0.810 44 F N 3.585 123.482 119.950 -0.089 0.000 2.549 44 F HA 0.588 5.115 4.527 0.001 0.000 0.275 44 F C 0.173 175.943 175.800 -0.051 0.000 0.990 44 F CA 0.560 58.561 58.000 0.002 0.000 1.274 44 F CB 0.410 39.485 39.000 0.124 0.000 1.064 44 F HN 0.388 nan 8.300 nan 0.000 0.715 45 A N -0.335 122.389 122.820 -0.159 0.000 2.586 45 A HA 0.651 4.973 4.320 0.005 0.000 0.291 45 A C -1.153 176.286 177.584 -0.241 0.000 1.062 45 A CA 0.039 51.921 52.037 -0.258 0.000 0.666 45 A CB 0.552 19.378 19.000 -0.291 0.000 1.281 45 A HN 0.560 nan 8.150 nan 0.000 0.421 46 S N -0.821 114.722 115.700 -0.261 0.000 2.588 46 S HA 0.974 5.447 4.470 0.005 0.000 0.269 46 S C -0.214 174.220 174.600 -0.276 0.000 1.157 46 S CA 0.105 58.095 58.200 -0.351 0.000 0.824 46 S CB 1.211 64.083 63.200 -0.548 0.000 1.126 46 S HN 2.711 nan 8.310 nan 0.000 0.464 47 G N 0.338 108.965 108.800 -0.289 0.000 2.428 47 G HA2 0.562 4.525 3.960 0.005 0.000 0.304 47 G HA3 0.562 4.525 3.960 0.005 0.000 0.304 47 G C -2.242 172.552 174.900 -0.176 0.000 1.303 47 G CA -0.784 44.198 45.100 -0.197 0.000 0.825 47 G HN 0.798 nan 8.290 nan 0.000 0.484 48 K N 0.097 120.423 120.400 -0.123 0.000 2.422 48 K HA 0.636 4.959 4.320 0.005 0.000 0.251 48 K C 0.304 176.851 176.600 -0.090 0.000 0.933 48 K CA -0.436 55.793 56.287 -0.097 0.000 0.798 48 K CB 1.770 34.229 32.500 -0.068 0.000 1.238 48 K HN 0.862 nan 8.250 nan 0.000 0.428 49 T N 0.151 114.648 114.554 -0.095 0.000 2.926 49 T HA 0.112 4.464 4.350 0.005 0.000 0.307 49 T C 0.670 175.334 174.700 -0.060 0.000 1.059 49 T CA -0.494 61.549 62.100 -0.096 0.000 1.122 49 T CB 0.869 69.664 68.868 -0.123 0.000 0.972 49 T HN 0.586 nan 8.240 nan 0.000 0.545 50 S N 1.770 117.443 115.700 -0.045 0.000 2.671 50 S HA 0.251 4.724 4.470 0.005 0.000 0.272 50 S C 1.175 175.766 174.600 -0.015 0.000 1.174 50 S CA -0.870 57.319 58.200 -0.018 0.000 1.004 50 S CB 0.452 63.656 63.200 0.007 0.000 1.077 50 S HN 0.727 nan 8.310 nan 0.000 0.553 51 E N 0.893 121.091 120.200 -0.004 0.000 2.267 51 E HA -0.106 4.247 4.350 0.005 0.000 0.197 51 E C 2.032 178.631 176.600 -0.001 0.000 0.998 51 E CA 1.476 57.876 56.400 0.000 0.000 0.830 51 E CB -0.581 29.121 29.700 0.003 0.000 0.751 51 E HN 0.771 nan 8.360 nan 0.000 0.491 52 S N -1.122 114.578 115.700 0.001 0.000 2.593 52 S HA 0.220 4.692 4.470 0.005 0.000 0.217 52 S C 1.548 176.137 174.600 -0.018 0.000 0.966 52 S CA 0.569 58.771 58.200 0.002 0.000 0.914 52 S CB 0.332 63.545 63.200 0.022 0.000 0.776 52 S HN 0.274 nan 8.310 nan 0.000 0.523 53 G N 0.603 109.380 108.800 -0.039 0.000 2.148 53 G HA2 -0.234 3.728 3.960 0.005 0.000 0.254 53 G HA3 -0.234 3.728 3.960 0.005 0.000 0.254 53 G C -0.284 174.556 174.900 -0.100 0.000 0.981 53 G CA 0.267 45.321 45.100 -0.078 0.000 0.670 53 G HN 0.621 nan 8.290 nan 0.000 0.528 54 E N -0.874 119.273 120.200 -0.088 0.000 2.202 54 E HA 0.686 5.039 4.350 0.005 0.000 0.272 54 E C -0.810 175.655 176.600 -0.225 0.000 0.951 54 E CA -1.030 55.265 56.400 -0.175 0.000 0.813 54 E CB 2.176 31.810 29.700 -0.111 0.000 1.151 54 E HN 0.206 nan 8.360 nan 0.000 0.398 55 L N 3.154 124.154 121.223 -0.371 0.000 2.404 55 L HA 0.328 4.671 4.340 0.005 0.000 0.272 55 L C -1.321 175.293 176.870 -0.428 0.000 0.980 55 L CA -0.292 54.374 54.840 -0.289 0.000 0.836 55 L CB 0.855 42.797 42.059 -0.195 0.000 1.238 55 L HN 0.561 nan 8.230 nan 0.000 0.408 56 H N 3.107 122.139 119.070 -0.063 0.000 2.737 56 H HA 0.584 5.131 4.556 -0.014 0.000 0.358 56 H C 0.628 175.914 175.328 -0.071 0.000 1.187 56 H CA -0.268 55.744 56.048 -0.061 0.000 1.221 56 H CB 1.956 31.689 29.762 -0.048 0.000 1.799 56 H HN 0.773 nan 8.280 nan 0.000 0.568 57 G N 0.698 109.539 108.800 0.068 0.000 2.160 57 G HA2 -0.268 3.695 3.960 0.005 0.000 0.251 57 G HA3 -0.268 3.695 3.960 0.005 0.000 0.251 57 G C 1.016 175.880 174.900 -0.059 0.000 1.008 57 G CA 0.630 45.728 45.100 -0.002 0.000 0.724 57 G HN 0.518 nan 8.290 nan 0.000 0.514 58 L N -1.148 120.024 121.223 -0.085 0.000 2.093 58 L HA 0.177 4.520 4.340 0.005 0.000 0.208 58 L C 1.755 178.522 176.870 -0.173 0.000 1.085 58 L CA 1.997 56.757 54.840 -0.132 0.000 0.755 58 L CB -0.070 41.913 42.059 -0.126 0.000 0.904 58 L HN 0.479 nan 8.230 nan 0.000 0.435 59 T N -2.353 112.119 114.554 -0.137 0.000 2.671 59 T HA 0.425 4.777 4.350 0.005 0.000 0.300 59 T C -0.907 173.775 174.700 -0.030 0.000 1.238 59 T CA -0.222 61.806 62.100 -0.119 0.000 1.020 59 T CB 1.649 70.486 68.868 -0.052 0.000 1.503 59 T HN 0.157 nan 8.240 nan 0.000 0.497 60 T N -0.631 113.950 114.554 0.045 0.000 2.930 60 T HA 0.523 4.876 4.350 0.005 0.000 0.290 60 T C 0.985 175.794 174.700 0.180 0.000 1.052 60 T CA -0.621 61.528 62.100 0.082 0.000 1.017 60 T CB 1.757 70.661 68.868 0.060 0.000 1.137 60 T HN 0.560 nan 8.240 nan 0.000 0.511 61 E N 0.888 121.187 120.200 0.166 0.000 2.065 61 E HA -0.250 4.103 4.350 0.005 0.000 0.201 61 E C 1.622 178.344 176.600 0.203 0.000 1.016 61 E CA 1.983 58.506 56.400 0.205 0.000 0.818 61 E CB -0.244 29.537 29.700 0.135 0.000 0.749 61 E HN 0.849 nan 8.360 nan 0.000 0.453 62 E N -0.299 119.989 120.200 0.147 0.000 2.070 62 E HA -0.193 4.160 4.350 0.005 0.000 0.197 62 E C 1.985 178.690 176.600 0.175 0.000 1.004 62 E CA 1.207 57.685 56.400 0.130 0.000 0.805 62 E CB 0.013 29.767 29.700 0.090 0.000 0.744 62 E HN 0.228 nan 8.360 nan 0.000 0.451 63 E N -0.166 120.163 120.200 0.216 0.000 2.299 63 E HA -0.072 4.281 4.350 0.005 0.000 0.193 63 E C 0.401 177.317 176.600 0.528 0.000 0.998 63 E CA 0.166 56.740 56.400 0.290 0.000 0.851 63 E CB -0.016 29.796 29.700 0.187 0.000 0.795 63 E HN 0.104 nan 8.360 nan 0.000 0.492 64 F N 3.041 123.173 119.950 0.303 0.000 2.640 64 F HA 0.100 4.630 4.527 0.005 0.000 0.354 64 F C 0.428 176.324 175.800 0.160 0.000 1.213 64 F CA -1.446 56.711 58.000 0.262 0.000 1.314 64 F CB -0.689 38.407 39.000 0.161 0.000 1.679 64 F HN -0.336 nan 8.300 nan 0.000 0.622 65 V N 0.118 120.135 119.914 0.173 0.000 3.441 65 V HA 0.319 4.442 4.120 0.005 0.000 0.300 65 V C 0.791 176.844 176.094 -0.068 0.000 1.062 65 V CA -1.026 61.294 62.300 0.033 0.000 1.064 65 V CB 0.491 32.362 31.823 0.080 0.000 1.197 65 V HN 0.384 nan 8.190 nan 0.000 0.451 66 E N 0.548 120.713 120.200 -0.058 0.000 2.442 66 E HA 0.450 4.803 4.350 0.005 0.000 0.262 66 E C 0.076 176.649 176.600 -0.046 0.000 1.004 66 E CA 1.262 57.627 56.400 -0.059 0.000 0.928 66 E CB 0.607 30.283 29.700 -0.040 0.000 0.937 66 E HN 1.272 nan 8.360 nan 0.000 0.446 67 G N 2.664 111.438 108.800 -0.043 0.000 2.315 67 G HA2 0.209 4.172 3.960 0.005 0.000 0.294 67 G HA3 0.209 4.172 3.960 0.005 0.000 0.294 67 G C -1.235 173.545 174.900 -0.200 0.000 1.300 67 G CA -0.813 44.170 45.100 -0.196 0.000 0.843 67 G HN 0.464 nan 8.290 nan 0.000 0.527 68 I N 0.862 121.245 120.570 -0.313 0.000 2.321 68 I HA 0.445 4.618 4.170 0.005 0.000 0.291 68 I C -0.836 175.100 176.117 -0.301 0.000 0.998 68 I CA -0.585 60.594 61.300 -0.201 0.000 1.227 68 I CB 1.095 39.032 38.000 -0.105 0.000 1.368 68 I HN 0.370 nan 8.210 nan 0.000 0.466 69 Y N 4.975 125.066 120.300 -0.348 0.000 2.446 69 Y HA 0.488 5.043 4.550 0.009 0.000 0.338 69 Y C 0.027 175.723 175.900 -0.341 0.000 1.055 69 Y CA -0.847 57.030 58.100 -0.373 0.000 1.101 69 Y CB 1.807 39.826 38.460 -0.736 0.000 1.221 69 Y HN 0.388 nan 8.280 nan 0.000 0.460 70 K N 1.969 122.337 120.400 -0.053 0.000 2.502 70 K HA 0.650 4.972 4.320 0.005 0.000 0.254 70 K C -2.047 174.587 176.600 0.057 0.000 0.947 70 K CA -0.541 55.637 56.287 -0.182 0.000 0.834 70 K CB 1.144 33.157 32.500 -0.811 0.000 1.112 70 K HN 0.528 nan 8.250 nan 0.000 0.427 71 V N 4.663 124.652 119.914 0.125 0.000 2.333 71 V HA 0.224 4.347 4.120 0.005 0.000 0.274 71 V C -0.419 175.723 176.094 0.080 0.000 1.028 71 V CA -0.577 61.805 62.300 0.137 0.000 0.851 71 V CB 1.123 33.061 31.823 0.192 0.000 1.000 71 V HN 0.788 nan 8.190 nan 0.000 0.456 72 E N 5.440 125.692 120.200 0.086 0.000 2.109 72 E HA 0.480 4.833 4.350 0.005 0.000 0.278 72 E C -0.878 175.731 176.600 0.016 0.000 0.954 72 E CA -0.382 56.038 56.400 0.033 0.000 0.779 72 E CB 2.005 31.721 29.700 0.027 0.000 1.093 72 E HN 0.570 nan 8.360 nan 0.000 0.401 73 I N 2.906 123.464 120.570 -0.020 0.000 2.321 73 I HA 0.107 4.280 4.170 0.005 0.000 0.291 73 I C -0.154 175.959 176.117 -0.006 0.000 0.998 73 I CA -0.656 60.617 61.300 -0.045 0.000 1.227 73 I CB 1.069 38.999 38.000 -0.117 0.000 1.368 73 I HN 0.270 nan 8.210 nan 0.000 0.466 74 D N 5.366 125.783 120.400 0.029 0.000 2.551 74 D HA 0.030 4.673 4.640 0.005 0.000 0.223 74 D C 1.589 177.949 176.300 0.100 0.000 1.144 74 D CA 0.090 54.156 54.000 0.110 0.000 1.025 74 D CB 0.657 41.526 40.800 0.116 0.000 1.085 74 D HN 0.631 nan 8.370 nan 0.000 0.506 75 T N -1.648 112.964 114.554 0.097 0.000 2.857 75 T HA -0.153 4.199 4.350 0.005 0.000 0.266 75 T C 1.768 176.623 174.700 0.257 0.000 1.048 75 T CA 0.579 62.741 62.100 0.103 0.000 1.139 75 T CB 0.251 69.187 68.868 0.113 0.000 0.874 75 T HN 0.182 nan 8.240 nan 0.000 0.455 76 K N 1.150 121.692 120.400 0.237 0.000 2.032 76 K HA -0.101 4.222 4.320 0.005 0.000 0.209 76 K C 2.581 179.303 176.600 0.204 0.000 1.048 76 K CA 1.595 58.021 56.287 0.233 0.000 0.927 76 K CB -0.398 32.161 32.500 0.098 0.000 0.712 76 K HN 0.332 nan 8.250 nan 0.000 0.441 77 S N 0.074 115.866 115.700 0.153 0.000 2.370 77 S HA -0.206 4.267 4.470 0.005 0.000 0.226 77 S C 1.608 176.262 174.600 0.091 0.000 1.033 77 S CA 1.511 59.777 58.200 0.110 0.000 1.011 77 S CB -0.553 62.707 63.200 0.100 0.000 0.852 77 S HN 0.447 nan 8.310 nan 0.000 0.457 78 Y N 0.752 121.021 120.300 -0.052 0.000 2.097 78 Y HA -0.233 4.325 4.550 0.012 0.000 0.282 78 Y C 1.954 177.759 175.900 -0.158 0.000 1.152 78 Y CA 1.513 59.503 58.100 -0.183 0.000 1.136 78 Y CB -0.611 37.628 38.460 -0.368 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.891 122.204 121.300 0.022 0.000 2.388 79 W HA -0.140 4.524 4.660 0.006 0.000 0.294 79 W C 2.421 178.892 176.519 -0.080 0.000 1.212 79 W CA 0.873 58.187 57.345 -0.052 0.000 1.271 79 W CB -0.156 29.358 29.460 0.090 0.000 1.126 79 W HN -0.146 nan 8.180 nan 0.000 0.535 80 K N 0.334 120.849 120.400 0.191 0.000 2.034 80 K HA -0.230 4.093 4.320 0.005 0.000 0.214 80 K C 2.069 178.689 176.600 0.033 0.000 1.051 80 K CA 1.802 58.148 56.287 0.098 0.000 0.931 80 K CB -1.023 31.521 32.500 0.072 0.000 0.715 80 K HN 0.195 nan 8.250 nan 0.000 0.446 81 A N 0.829 123.629 122.820 -0.033 0.000 2.121 81 A HA -0.064 4.259 4.320 0.005 0.000 0.218 81 A C 1.870 179.403 177.584 -0.084 0.000 1.154 81 A CA 0.966 52.962 52.037 -0.070 0.000 0.679 81 A CB -0.326 18.609 19.000 -0.109 0.000 0.795 81 A HN 0.218 nan 8.150 nan 0.000 0.458 82 L N -1.390 119.780 121.223 -0.088 0.000 2.653 82 L HA 0.287 4.630 4.340 0.005 0.000 0.231 82 L C 1.467 178.367 176.870 0.049 0.000 1.153 82 L CA 0.417 55.235 54.840 -0.036 0.000 0.933 82 L CB -0.054 41.968 42.059 -0.061 0.000 1.175 82 L HN 0.497 nan 8.230 nan 0.000 0.473 83 G N 0.996 109.826 108.800 0.050 0.000 2.143 83 G HA2 -0.276 3.686 3.960 0.005 0.000 0.249 83 G HA3 -0.276 3.686 3.960 0.005 0.000 0.249 83 G C 0.031 174.976 174.900 0.075 0.000 0.981 83 G CA -0.093 45.039 45.100 0.054 0.000 0.665 83 G HN 0.303 nan 8.290 nan 0.000 0.528 84 I N 1.230 121.873 120.570 0.122 0.000 2.441 84 I HA 0.456 4.629 4.170 0.005 0.000 0.295 84 I C 0.188 176.370 176.117 0.108 0.000 0.994 84 I CA -0.692 60.674 61.300 0.110 0.000 1.144 84 I CB 2.122 40.199 38.000 0.128 0.000 1.314 84 I HN 0.016 nan 8.210 nan 0.000 0.445 85 S N 7.611 123.349 115.700 0.065 0.000 2.415 85 S HA 0.386 4.858 4.470 0.005 0.000 0.313 85 S C -2.171 172.434 174.600 0.008 0.000 1.067 85 S CA -1.040 57.191 58.200 0.052 0.000 1.099 85 S CB 0.303 63.535 63.200 0.053 0.000 0.991 85 S HN 0.421 nan 8.310 nan 0.000 0.491 86 P HA 0.362 nan 4.420 nan 0.000 0.284 86 P C 0.507 177.584 177.300 -0.372 0.000 1.287 86 P CA -0.789 62.165 63.100 -0.243 0.000 0.824 86 P CB 0.776 32.396 31.700 -0.133 0.000 1.180 87 F N 0.182 119.617 119.950 -0.858 0.000 2.149 87 F HA 0.040 4.568 4.527 0.003 0.000 0.294 87 F C 0.980 176.459 175.800 -0.535 0.000 1.095 87 F CA 1.001 58.447 58.000 -0.923 0.000 1.276 87 F CB -0.657 37.559 39.000 -1.308 0.000 1.023 87 F HN 0.277 nan 8.300 nan 0.000 0.480 88 H N 0.375 119.390 119.070 -0.092 0.000 2.511 88 H HA 0.161 4.721 4.556 0.007 0.000 0.346 88 H C 1.237 176.463 175.328 -0.170 0.000 1.128 88 H CA -0.197 55.796 56.048 -0.092 0.000 1.342 88 H CB 0.739 30.613 29.762 0.188 0.000 1.470 88 H HN 0.047 nan 8.280 nan 0.000 0.546 89 E N 1.583 121.669 120.200 -0.189 0.000 2.028 89 E HA -0.065 4.288 4.350 0.005 0.000 0.191 89 E C 0.230 176.542 176.600 -0.481 0.000 0.988 89 E CA 1.343 57.476 56.400 -0.446 0.000 0.799 89 E CB 0.175 29.423 29.700 -0.754 0.000 0.755 89 E HN 0.639 nan 8.360 nan 0.000 0.447 90 H N -2.077 117.017 119.070 0.040 0.000 2.947 90 H HA 0.665 5.223 4.556 0.003 0.000 0.290 90 H C -0.876 174.368 175.328 -0.141 0.000 1.430 90 H CA -0.870 55.159 56.048 -0.031 0.000 1.189 90 H CB 0.919 30.658 29.762 -0.038 0.000 1.875 90 H HN 0.036 nan 8.280 nan 0.000 0.568 91 A N 0.653 123.375 122.820 -0.162 0.000 2.304 91 A HA 0.455 4.778 4.320 0.005 0.000 0.323 91 A C -0.278 177.256 177.584 -0.084 0.000 1.195 91 A CA -0.578 51.198 52.037 -0.435 0.000 0.826 91 A CB 0.778 19.248 19.000 -0.882 0.000 1.184 91 A HN 0.618 nan 8.150 nan 0.000 0.496 92 E N 0.952 121.171 120.200 0.031 0.000 2.183 92 E HA 0.541 4.893 4.350 0.005 0.000 0.271 92 E C -1.380 175.277 176.600 0.094 0.000 0.919 92 E CA -0.667 55.762 56.400 0.048 0.000 0.781 92 E CB 2.234 31.955 29.700 0.034 0.000 1.140 92 E HN 0.366 nan 8.360 nan 0.000 0.402 93 V N 3.548 123.524 119.914 0.105 0.000 2.409 93 V HA 0.276 4.399 4.120 0.005 0.000 0.290 93 V C -0.600 175.666 176.094 0.287 0.000 1.017 93 V CA -0.773 61.642 62.300 0.190 0.000 0.841 93 V CB 1.563 33.492 31.823 0.177 0.000 1.003 93 V HN 0.385 nan 8.190 nan 0.000 0.426 94 V N 6.600 126.681 119.914 0.279 0.000 2.448 94 V HA 0.754 4.876 4.120 0.005 0.000 0.295 94 V C -0.596 175.718 176.094 0.365 0.000 1.025 94 V CA -0.545 61.894 62.300 0.232 0.000 0.859 94 V CB 1.347 33.254 31.823 0.140 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 0.902 120.931 119.950 0.131 0.000 2.678 95 F HA 0.694 5.229 4.527 0.014 0.000 0.308 95 F C -0.362 175.506 175.800 0.113 0.000 1.118 95 F CA -0.928 57.134 58.000 0.104 0.000 0.959 95 F CB 1.063 40.102 39.000 0.066 0.000 1.305 95 F HN 0.243 nan 8.300 nan 0.000 0.443 96 T N 2.310 116.980 114.554 0.194 0.000 2.851 96 T HA 0.665 5.018 4.350 0.005 0.000 0.298 96 T C -0.101 174.703 174.700 0.174 0.000 0.977 96 T CA 0.217 62.380 62.100 0.104 0.000 1.126 96 T CB 0.876 69.798 68.868 0.090 0.000 0.916 96 T HN 0.936 nan 8.240 nan 0.000 0.529 97 A N 3.461 126.305 122.820 0.040 0.000 2.365 97 A HA 0.680 5.003 4.320 0.005 0.000 0.318 97 A C 0.517 178.051 177.584 -0.084 0.000 1.091 97 A CA -0.899 51.077 52.037 -0.100 0.000 0.763 97 A CB 0.593 19.250 19.000 -0.572 0.000 1.248 97 A HN 0.828 nan 8.150 nan 0.000 0.442 98 N N 0.752 119.480 118.700 0.047 0.000 2.741 98 N HA -0.181 4.562 4.740 0.005 0.000 0.250 98 N C 0.235 175.748 175.510 0.006 0.000 1.115 98 N CA 1.337 54.387 53.050 -0.001 0.000 0.724 98 N CB -0.698 37.679 38.487 -0.183 0.000 1.090 98 N HN 0.952 nan 8.380 nan 0.000 0.558 99 D N -0.977 119.446 120.400 0.039 0.000 2.355 99 D HA 0.043 4.685 4.640 0.005 0.000 0.218 99 D C 0.271 176.588 176.300 0.028 0.000 1.004 99 D CA 0.407 54.422 54.000 0.025 0.000 0.880 99 D CB -0.029 40.789 40.800 0.030 0.000 0.911 99 D HN 0.114 nan 8.370 nan 0.000 0.528 100 S N -0.244 115.479 115.700 0.039 0.000 2.711 100 S HA 0.588 5.061 4.470 0.005 0.000 0.247 100 S C 0.414 175.028 174.600 0.023 0.000 1.079 100 S CA -0.203 58.014 58.200 0.029 0.000 1.050 100 S CB 0.737 63.956 63.200 0.032 0.000 0.885 100 S HN 0.737 nan 8.310 nan 0.000 0.498 101 G N 3.034 111.846 108.800 0.021 0.000 2.661 101 G HA2 -0.100 3.863 3.960 0.005 0.000 0.685 101 G HA3 -0.100 3.863 3.960 0.005 0.000 0.685 101 G C -3.379 171.537 174.900 0.025 0.000 1.298 101 G CA -1.311 43.799 45.100 0.018 0.000 0.855 101 G HN 0.116 nan 8.290 nan 0.000 0.560 102 P HA 0.321 nan 4.420 nan 0.000 0.267 102 P C -0.300 177.026 177.300 0.043 0.000 1.205 102 P CA 0.284 63.413 63.100 0.049 0.000 0.765 102 P CB 0.703 32.439 31.700 0.060 0.000 0.828 103 R N 2.699 123.242 120.500 0.072 0.000 2.888 103 R HA 0.516 4.859 4.340 0.005 0.000 0.264 103 R C 0.267 176.530 176.300 -0.061 0.000 1.045 103 R CA -1.036 55.005 56.100 -0.097 0.000 0.962 103 R CB 1.777 31.858 30.300 -0.364 0.000 1.210 103 R HN 0.492 nan 8.270 nan 0.000 0.479 104 R N 1.135 121.514 120.500 -0.202 0.000 2.338 104 R HA 0.413 4.756 4.340 0.005 0.000 0.317 104 R C -0.906 175.241 176.300 -0.255 0.000 0.968 104 R CA -0.517 55.545 56.100 -0.064 0.000 0.849 104 R CB 1.187 31.482 30.300 -0.009 0.000 1.128 104 R HN 0.443 nan 8.270 nan 0.000 0.448 105 Y N 0.516 120.861 120.300 0.074 0.000 2.335 105 Y HA 0.284 4.835 4.550 0.001 0.000 0.338 105 Y C 0.306 176.175 175.900 -0.052 0.000 0.977 105 Y CA -0.623 57.477 58.100 -0.001 0.000 1.114 105 Y CB 2.378 40.850 38.460 0.020 0.000 1.182 105 Y HN 0.388 nan 8.280 nan 0.000 0.463 106 T N 5.301 119.879 114.554 0.040 0.000 2.772 106 T HA 0.452 4.805 4.350 0.005 0.000 0.288 106 T C -0.443 174.232 174.700 -0.040 0.000 0.994 106 T CA -0.529 61.566 62.100 -0.008 0.000 0.951 106 T CB 0.315 69.171 68.868 -0.020 0.000 0.933 106 T HN 0.252 nan 8.240 nan 0.000 0.447 107 I N 3.533 124.066 120.570 -0.062 0.000 2.297 107 I HA 0.507 4.680 4.170 0.005 0.000 0.291 107 I C 0.595 176.675 176.117 -0.062 0.000 1.033 107 I CA -1.004 60.247 61.300 -0.081 0.000 1.253 107 I CB 0.192 38.144 38.000 -0.081 0.000 1.396 107 I HN 0.636 nan 8.210 nan 0.000 0.476 108 A N 5.628 128.420 122.820 -0.046 0.000 2.312 108 A HA 0.928 5.251 4.320 0.005 0.000 0.328 108 A C -0.223 177.350 177.584 -0.017 0.000 1.158 108 A CA -0.449 51.566 52.037 -0.037 0.000 0.821 108 A CB 1.277 20.262 19.000 -0.025 0.000 1.170 108 A HN 0.819 nan 8.150 nan 0.000 0.490 109 A N 1.050 123.856 122.820 -0.025 0.000 2.422 109 A HA 0.661 4.984 4.320 0.005 0.000 0.302 109 A C -1.433 176.158 177.584 0.011 0.000 1.041 109 A CA -0.401 51.639 52.037 0.005 0.000 0.708 109 A CB 1.289 20.262 19.000 -0.045 0.000 1.257 109 A HN 1.600 nan 8.150 nan 0.000 0.414 110 L N 2.984 124.254 121.223 0.078 0.000 2.319 110 L HA 0.669 5.012 4.340 0.005 0.000 0.281 110 L C -1.367 175.610 176.870 0.179 0.000 1.005 110 L CA -0.231 54.666 54.840 0.094 0.000 0.828 110 L CB 0.971 43.084 42.059 0.089 0.000 1.227 110 L HN 0.610 nan 8.230 nan 0.000 0.415 111 L N 4.449 125.789 121.223 0.196 0.000 2.282 111 L HA 0.667 5.010 4.340 0.005 0.000 0.288 111 L C -0.067 177.163 176.870 0.599 0.000 1.033 111 L CA -0.338 54.736 54.840 0.390 0.000 0.807 111 L CB 1.576 43.807 42.059 0.287 0.000 1.209 111 L HN 0.618 nan 8.230 nan 0.000 0.423 112 S N 2.381 118.400 115.700 0.531 0.000 2.599 112 S HA 0.447 4.920 4.470 0.005 0.000 0.294 112 S C -1.986 172.587 174.600 -0.045 0.000 1.094 112 S CA -1.069 57.300 58.200 0.282 0.000 0.931 112 S CB 2.349 65.647 63.200 0.163 0.000 1.093 112 S HN 0.360 nan 8.310 nan 0.000 0.488 113 P HA -0.095 nan 4.420 nan 0.000 0.216 113 P C 0.097 177.309 177.300 -0.147 0.000 1.150 113 P CA 1.486 64.136 63.100 -0.749 0.000 0.843 113 P CB 0.048 31.453 31.700 -0.491 0.000 0.787 114 Y N -2.076 118.174 120.300 -0.083 0.000 2.660 114 Y HA 0.470 5.022 4.550 0.004 0.000 0.254 114 Y C 0.573 176.548 175.900 0.125 0.000 1.176 114 Y CA -0.103 57.999 58.100 0.003 0.000 1.195 114 Y CB 0.622 39.010 38.460 -0.120 0.000 1.190 114 Y HN -0.180 nan 8.280 nan 0.000 0.535 115 S N 0.061 115.954 115.700 0.322 0.000 2.543 115 S HA 0.619 5.091 4.470 0.005 0.000 0.274 115 S C -1.757 173.004 174.600 0.269 0.000 1.149 115 S CA -0.519 57.818 58.200 0.227 0.000 0.866 115 S CB 0.651 63.915 63.200 0.106 0.000 1.111 115 S HN 0.194 nan 8.310 nan 0.000 0.457 116 Y N 0.416 120.751 120.300 0.059 0.000 2.597 116 Y HA 0.846 5.396 4.550 0.000 0.000 0.340 116 Y C -0.532 175.376 175.900 0.013 0.000 1.097 116 Y CA -0.858 57.268 58.100 0.043 0.000 1.037 116 Y CB 1.010 39.480 38.460 0.017 0.000 1.305 116 Y HN 0.640 nan 8.280 nan 0.000 0.463 117 S N 0.665 116.469 115.700 0.175 0.000 2.600 117 S HA 0.836 5.309 4.470 0.005 0.000 0.300 117 S C -0.969 173.745 174.600 0.190 0.000 1.087 117 S CA -0.528 57.730 58.200 0.095 0.000 0.965 117 S CB 1.971 65.198 63.200 0.045 0.000 1.089 117 S HN 1.077 nan 8.310 nan 0.000 0.496 118 T N 0.917 115.551 114.554 0.134 0.000 2.933 118 T HA 0.689 5.041 4.350 0.005 0.000 0.305 118 T C -1.377 173.352 174.700 0.049 0.000 1.092 118 T CA -0.243 61.920 62.100 0.107 0.000 1.008 118 T CB 1.651 70.606 68.868 0.145 0.000 1.102 118 T HN 0.795 nan 8.240 nan 0.000 0.469 119 T N 2.820 117.385 114.554 0.019 0.000 2.893 119 T HA 0.775 5.127 4.350 0.005 0.000 0.293 119 T C -0.910 173.774 174.700 -0.028 0.000 1.027 119 T CA -0.600 61.500 62.100 -0.000 0.000 0.988 119 T CB 1.582 70.451 68.868 0.002 0.000 1.043 119 T HN 0.878 nan 8.240 nan 0.000 0.461 120 A N 2.182 124.978 122.820 -0.039 0.000 2.318 120 A HA 0.793 5.116 4.320 0.005 0.000 0.324 120 A C -0.686 176.873 177.584 -0.041 0.000 1.170 120 A CA -0.610 51.389 52.037 -0.064 0.000 0.810 120 A CB 0.892 19.830 19.000 -0.104 0.000 1.198 120 A HN 0.662 nan 8.150 nan 0.000 0.484 121 V N 3.303 123.191 119.914 -0.044 0.000 2.384 121 V HA 0.441 4.564 4.120 0.005 0.000 0.287 121 V C -0.457 175.585 176.094 -0.086 0.000 1.020 121 V CA -0.419 61.851 62.300 -0.049 0.000 0.850 121 V CB 1.381 33.181 31.823 -0.039 0.000 0.987 121 V HN 0.644 nan 8.190 nan 0.000 0.436 122 V N 4.535 124.378 119.914 -0.119 0.000 2.448 122 V HA 0.716 4.838 4.120 0.005 0.000 0.295 122 V C 0.212 176.190 176.094 -0.192 0.000 1.025 122 V CA -0.353 61.798 62.300 -0.247 0.000 0.859 122 V CB 2.093 33.765 31.823 -0.252 0.000 0.988 122 V HN 1.004 nan 8.190 nan 0.000 0.431 123 T N 0.539 114.962 114.554 -0.218 0.000 2.907 123 T HA 0.507 4.860 4.350 0.005 0.000 0.292 123 T C -0.646 173.975 174.700 -0.131 0.000 1.043 123 T CA -0.839 61.181 62.100 -0.133 0.000 1.003 123 T CB 2.023 70.840 68.868 -0.085 0.000 1.084 123 T HN 0.419 nan 8.240 nan 0.000 0.483 124 N N 3.145 121.797 118.700 -0.080 0.000 2.457 124 N HA 0.421 5.164 4.740 0.005 0.000 0.250 124 N C -1.920 173.570 175.510 -0.034 0.000 0.982 124 N CA -1.481 51.535 53.050 -0.057 0.000 0.941 124 N CB 0.653 39.116 38.487 -0.040 0.000 1.120 124 N HN 0.615 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.706 31.700 0.010 0.000 0.726