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_B 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 0.000 174.994 174.990 0.007 0.000 1.270 10 C CA 0.000 59.004 59.018 -0.024 0.000 1.963 10 C CB 0.000 27.730 27.740 -0.016 0.000 2.134 11 P HA 0.153 nan 4.420 nan 0.000 0.249 11 P C -0.164 177.195 177.300 0.099 0.000 1.229 11 P CA 0.417 63.601 63.100 0.140 0.000 0.788 11 P CB 0.631 32.506 31.700 0.291 0.000 1.072 12 L N 1.268 122.412 121.223 -0.132 0.000 2.680 12 L HA 0.401 4.742 4.340 0.001 0.000 0.260 12 L C -1.150 175.671 176.870 -0.082 0.000 0.975 12 L CA -0.786 53.973 54.840 -0.135 0.000 0.920 12 L CB 1.256 42.998 42.059 -0.529 0.000 1.234 12 L HN -0.134 nan 8.230 nan 0.000 0.429 13 M N 4.541 124.138 119.600 -0.006 0.000 2.204 13 M HA 0.706 5.187 4.480 0.001 0.000 0.293 13 M C -1.510 174.777 176.300 -0.021 0.000 0.994 13 M CA -0.845 54.447 55.300 -0.014 0.000 0.925 13 M CB 1.859 34.466 32.600 0.013 0.000 1.577 13 M HN 0.132 nan 8.290 nan 0.000 0.439 14 V N 2.917 122.805 119.914 -0.043 0.000 2.465 14 V HA 0.454 4.575 4.120 0.001 0.000 0.279 14 V C -0.149 175.899 176.094 -0.077 0.000 1.045 14 V CA -0.330 61.942 62.300 -0.048 0.000 0.938 14 V CB 1.323 33.119 31.823 -0.044 0.000 0.986 14 V HN 0.898 nan 8.190 nan 0.000 0.467 15 K N 3.503 123.864 120.400 -0.065 0.000 2.376 15 K HA 0.747 5.068 4.320 0.001 0.000 0.257 15 K C -1.572 174.984 176.600 -0.074 0.000 0.939 15 K CA -0.447 55.793 56.287 -0.077 0.000 0.809 15 K CB 1.870 34.336 32.500 -0.056 0.000 1.121 15 K HN 0.517 nan 8.250 nan 0.000 0.425 16 V N 5.677 125.528 119.914 -0.106 0.000 2.577 16 V HA 0.481 4.602 4.120 0.001 0.000 0.303 16 V C -0.812 175.206 176.094 -0.126 0.000 1.042 16 V CA -0.899 61.329 62.300 -0.120 0.000 0.872 16 V CB 1.493 33.202 31.823 -0.190 0.000 0.998 16 V HN 0.653 nan 8.190 nan 0.000 0.423 17 L N 3.113 124.293 121.223 -0.072 0.000 2.386 17 L HA 0.580 4.920 4.340 0.001 0.000 0.271 17 L C -0.465 176.416 176.870 0.019 0.000 0.993 17 L CA -0.508 54.310 54.840 -0.037 0.000 0.819 17 L CB 2.274 44.334 42.059 0.002 0.000 1.294 17 L HN 0.604 nan 8.230 nan 0.000 0.414 18 D N 2.199 122.625 120.400 0.043 0.000 2.343 18 D HA 0.227 4.868 4.640 0.001 0.000 0.255 18 D C 0.363 176.792 176.300 0.215 0.000 1.187 18 D CA -0.018 54.089 54.000 0.178 0.000 0.875 18 D CB 2.111 43.030 40.800 0.198 0.000 1.136 18 D HN 0.702 nan 8.370 nan 0.000 0.469 19 A N 3.532 126.523 122.820 0.284 0.000 2.307 19 A HA 0.134 4.455 4.320 0.001 0.000 0.218 19 A C 1.582 179.286 177.584 0.200 0.000 1.228 19 A CA -0.078 52.083 52.037 0.207 0.000 0.857 19 A CB 0.366 19.474 19.000 0.180 0.000 0.897 19 A HN 0.483 nan 8.150 nan 0.000 0.495 20 V N -0.578 119.501 119.914 0.274 0.000 2.581 20 V HA -0.010 4.111 4.120 0.001 0.000 0.240 20 V C 2.246 178.438 176.094 0.163 0.000 1.054 20 V CA 1.231 63.654 62.300 0.204 0.000 1.076 20 V CB -0.430 31.539 31.823 0.242 0.000 0.748 20 V HN 0.502 nan 8.190 nan 0.000 0.474 21 R N 0.291 120.904 120.500 0.188 0.000 2.300 21 R HA 0.238 4.579 4.340 0.001 0.000 0.199 21 R C 1.376 177.736 176.300 0.101 0.000 0.920 21 R CA 0.648 56.825 56.100 0.129 0.000 1.046 21 R CB 0.203 30.580 30.300 0.127 0.000 0.984 21 R HN 0.553 nan 8.270 nan 0.000 0.493 22 G N 2.085 110.951 108.800 0.110 0.000 2.314 22 G HA2 -0.283 3.677 3.960 0.001 0.000 0.292 22 G HA3 -0.283 3.677 3.960 0.001 0.000 0.292 22 G C -0.170 174.768 174.900 0.063 0.000 1.059 22 G CA 0.603 45.752 45.100 0.081 0.000 0.982 22 G HN 0.432 nan 8.290 nan 0.000 0.505 23 S N -1.285 114.456 115.700 0.068 0.000 2.638 23 S HA 0.874 5.345 4.470 0.001 0.000 0.274 23 S C -3.040 171.576 174.600 0.027 0.000 1.157 23 S CA -1.362 56.864 58.200 0.043 0.000 0.826 23 S CB 3.026 66.254 63.200 0.046 0.000 1.139 23 S HN 0.273 nan 8.310 nan 0.000 0.474 24 P HA 0.318 nan 4.420 nan 0.000 0.271 24 P C -0.765 176.490 177.300 -0.075 0.000 1.216 24 P CA 0.002 63.075 63.100 -0.045 0.000 0.776 24 P CB 0.409 32.078 31.700 -0.052 0.000 0.881 25 A N 5.110 127.819 122.820 -0.185 0.000 2.395 25 A HA 0.348 4.669 4.320 0.001 0.000 0.286 25 A C 0.600 177.967 177.584 -0.361 0.000 1.193 25 A CA -0.443 51.340 52.037 -0.424 0.000 0.852 25 A CB -0.740 17.773 19.000 -0.811 0.000 1.118 25 A HN 0.478 nan 8.150 nan 0.000 0.524 26 I N 1.766 122.224 120.570 -0.186 0.000 2.797 26 I HA 0.157 4.328 4.170 0.001 0.000 0.310 26 I C 0.701 176.764 176.117 -0.090 0.000 0.990 26 I CA -0.731 60.508 61.300 -0.102 0.000 1.228 26 I CB 0.623 38.616 38.000 -0.012 0.000 1.406 26 I HN 0.730 nan 8.210 nan 0.000 0.534 27 N N 1.465 120.123 118.700 -0.071 0.000 2.686 27 N HA -0.151 4.590 4.740 0.001 0.000 0.249 27 N C -0.733 174.742 175.510 -0.058 0.000 1.082 27 N CA 0.380 53.404 53.050 -0.042 0.000 0.725 27 N CB -0.827 37.666 38.487 0.010 0.000 1.009 27 N HN 0.253 nan 8.380 nan 0.000 0.545 28 V N 0.579 120.394 119.914 -0.165 0.000 2.488 28 V HA 0.447 4.567 4.120 0.001 0.000 0.277 28 V C 1.047 177.082 176.094 -0.099 0.000 1.046 28 V CA -0.782 61.404 62.300 -0.190 0.000 0.986 28 V CB 1.466 33.066 31.823 -0.371 0.000 0.989 28 V HN 0.338 nan 8.190 nan 0.000 0.475 29 A N 5.459 128.261 122.820 -0.030 0.000 2.450 29 A HA 0.586 4.907 4.320 0.001 0.000 0.255 29 A C -0.283 177.339 177.584 0.062 0.000 1.096 29 A CA -0.162 51.894 52.037 0.032 0.000 0.778 29 A CB 0.249 19.318 19.000 0.116 0.000 1.031 29 A HN 0.738 nan 8.150 nan 0.000 0.494 30 V N 4.195 124.135 119.914 0.043 0.000 2.531 30 V HA 0.396 4.517 4.120 0.001 0.000 0.301 30 V C -0.903 175.216 176.094 0.042 0.000 1.034 30 V CA -0.569 61.762 62.300 0.051 0.000 0.865 30 V CB 1.531 33.331 31.823 -0.040 0.000 0.995 30 V HN 0.956 nan 8.190 nan 0.000 0.424 31 H N 2.107 121.117 119.070 -0.100 0.000 2.529 31 H HA 0.735 5.292 4.556 0.001 0.000 0.348 31 H C -0.629 174.530 175.328 -0.282 0.000 1.079 31 H CA -0.540 55.372 56.048 -0.227 0.000 1.198 31 H CB 2.051 31.733 29.762 -0.134 0.000 1.521 31 H HN 0.439 nan 8.280 nan 0.000 0.514 32 V N 4.394 124.105 119.914 -0.337 0.000 2.495 32 V HA 0.411 4.532 4.120 0.001 0.000 0.298 32 V C -0.803 175.093 176.094 -0.329 0.000 1.031 32 V CA -0.726 61.489 62.300 -0.142 0.000 0.871 32 V CB 0.880 32.751 31.823 0.081 0.000 0.988 32 V HN 0.566 nan 8.190 nan 0.000 0.432 33 F N 3.184 123.183 119.950 0.082 0.000 2.507 33 F HA 0.583 5.110 4.527 0.001 0.000 0.328 33 F C 0.196 176.019 175.800 0.039 0.000 1.136 33 F CA -0.641 57.408 58.000 0.082 0.000 0.930 33 F CB 1.716 40.685 39.000 -0.052 0.000 1.166 33 F HN 0.355 nan 8.300 nan 0.000 0.436 34 R N 3.695 124.300 120.500 0.176 0.000 2.229 34 R HA 0.305 4.646 4.340 0.001 0.000 0.328 34 R C -0.240 176.062 176.300 0.003 0.000 1.009 34 R CA -0.739 55.224 56.100 -0.229 0.000 0.864 34 R CB 0.823 30.843 30.300 -0.466 0.000 1.085 34 R HN 0.695 nan 8.270 nan 0.000 0.453 35 K N 3.051 123.452 120.400 0.002 0.000 2.511 35 K HA 0.036 4.357 4.320 0.001 0.000 0.280 35 K C -0.533 176.005 176.600 -0.104 0.000 1.008 35 K CA 0.174 56.449 56.287 -0.021 0.000 1.050 35 K CB 0.659 33.042 32.500 -0.196 0.000 0.889 35 K HN 0.691 nan 8.250 nan 0.000 0.484 36 A N 3.425 126.202 122.820 -0.073 0.000 2.246 36 A HA 0.504 4.824 4.320 0.001 0.000 0.291 36 A C 1.021 178.549 177.584 -0.093 0.000 1.103 36 A CA 0.209 52.212 52.037 -0.056 0.000 0.844 36 A CB 0.678 19.672 19.000 -0.011 0.000 1.136 36 A HN 0.912 nan 8.150 nan 0.000 0.500 37 A N -0.073 122.707 122.820 -0.065 0.000 2.019 37 A HA -0.087 4.233 4.320 0.001 0.000 0.219 37 A C 1.288 178.826 177.584 -0.078 0.000 1.164 37 A CA 1.831 53.826 52.037 -0.069 0.000 0.644 37 A CB -0.494 18.479 19.000 -0.045 0.000 0.805 37 A HN 0.843 nan 8.150 nan 0.000 0.449 38 D N -1.085 119.271 120.400 -0.074 0.000 2.336 38 D HA 0.089 4.730 4.640 0.001 0.000 0.228 38 D C -0.642 175.587 176.300 -0.118 0.000 1.120 38 D CA 0.558 54.511 54.000 -0.078 0.000 0.839 38 D CB -0.682 40.085 40.800 -0.054 0.000 0.932 38 D HN 0.361 nan 8.370 nan 0.000 0.509 39 D N -0.687 119.616 120.400 -0.161 0.000 2.870 39 D HA -0.133 4.507 4.640 0.001 0.000 0.228 39 D C -0.841 175.264 176.300 -0.326 0.000 1.147 39 D CA 1.161 55.009 54.000 -0.254 0.000 0.757 39 D CB -1.704 38.960 40.800 -0.227 0.000 1.091 39 D HN 0.236 nan 8.370 nan 0.000 0.429 40 T N -0.274 114.140 114.554 -0.233 0.000 2.797 40 T HA 0.370 4.720 4.350 0.001 0.000 0.279 40 T C 0.076 174.723 174.700 -0.088 0.000 0.991 40 T CA -0.575 61.412 62.100 -0.188 0.000 0.979 40 T CB 0.698 69.526 68.868 -0.066 0.000 0.943 40 T HN 0.127 nan 8.240 nan 0.000 0.444 41 W N 3.085 124.352 121.300 -0.056 0.000 2.489 41 W HA 0.169 4.829 4.660 0.000 0.000 0.327 41 W C 0.987 177.544 176.519 0.064 0.000 1.436 41 W CA -0.375 56.945 57.345 -0.042 0.000 1.315 41 W CB 0.283 29.629 29.460 -0.189 0.000 1.373 41 W HN 0.542 nan 8.180 nan 0.000 0.557 42 E N 6.463 126.902 120.200 0.398 0.000 2.165 42 E HA 0.283 4.634 4.350 0.001 0.000 0.266 42 E C -2.384 174.468 176.600 0.421 0.000 0.889 42 E CA -2.624 53.978 56.400 0.336 0.000 0.756 42 E CB 1.505 31.327 29.700 0.204 0.000 1.131 42 E HN 0.026 nan 8.360 nan 0.000 0.411 43 P HA -0.100 nan 4.420 nan 0.000 0.259 43 P C -0.916 176.503 177.300 0.200 0.000 1.163 43 P CA 0.579 63.804 63.100 0.208 0.000 0.760 43 P CB 0.083 31.874 31.700 0.151 0.000 0.762 44 F N 4.199 124.099 119.950 -0.084 0.000 2.539 44 F HA 0.536 5.063 4.527 0.001 0.000 0.277 44 F C 0.599 176.340 175.800 -0.099 0.000 0.925 44 F CA 0.673 58.663 58.000 -0.016 0.000 1.193 44 F CB -0.015 39.043 39.000 0.098 0.000 1.128 44 F HN 0.303 nan 8.300 nan 0.000 0.740 45 A N -0.598 122.185 122.820 -0.063 0.000 2.532 45 A HA 0.745 5.065 4.320 0.001 0.000 0.290 45 A C -1.102 176.322 177.584 -0.268 0.000 1.143 45 A CA -0.176 51.738 52.037 -0.205 0.000 0.728 45 A CB 1.268 20.167 19.000 -0.169 0.000 1.317 45 A HN 0.164 nan 8.150 nan 0.000 0.414 46 S N -1.678 113.861 115.700 -0.268 0.000 2.547 46 S HA 0.810 5.280 4.470 0.001 0.000 0.270 46 S C -0.550 173.899 174.600 -0.252 0.000 1.150 46 S CA 0.321 58.308 58.200 -0.354 0.000 0.850 46 S CB 1.641 64.598 63.200 -0.404 0.000 1.118 46 S HN 2.549 nan 8.310 nan 0.000 0.461 47 G N 2.341 110.992 108.800 -0.247 0.000 2.338 47 G HA2 0.429 4.390 3.960 0.001 0.000 0.295 47 G HA3 0.429 4.390 3.960 0.001 0.000 0.295 47 G C -2.384 172.439 174.900 -0.127 0.000 1.461 47 G CA -0.756 44.248 45.100 -0.159 0.000 0.817 47 G HN 0.667 nan 8.290 nan 0.000 0.556 48 K N 0.418 120.759 120.400 -0.099 0.000 2.316 48 K HA 0.633 4.953 4.320 0.001 0.000 0.251 48 K C 0.316 176.855 176.600 -0.101 0.000 0.934 48 K CA -0.655 55.580 56.287 -0.086 0.000 0.802 48 K CB 1.935 34.397 32.500 -0.064 0.000 1.171 48 K HN 0.804 nan 8.250 nan 0.000 0.426 49 T N -0.353 114.127 114.554 -0.124 0.000 2.928 49 T HA 0.025 4.376 4.350 0.001 0.000 0.305 49 T C 0.896 175.518 174.700 -0.129 0.000 1.035 49 T CA -0.562 61.449 62.100 -0.148 0.000 1.145 49 T CB 0.673 69.429 68.868 -0.185 0.000 0.963 49 T HN 0.603 nan 8.240 nan 0.000 0.545 50 S N 2.568 118.185 115.700 -0.138 0.000 2.587 50 S HA 0.041 4.511 4.470 0.001 0.000 0.252 50 S C 1.467 176.014 174.600 -0.089 0.000 1.282 50 S CA -0.054 58.084 58.200 -0.103 0.000 0.977 50 S CB 0.164 63.296 63.200 -0.113 0.000 1.015 50 S HN 0.914 nan 8.310 nan 0.000 0.557 51 E N 0.569 120.731 120.200 -0.062 0.000 2.358 51 E HA -0.053 4.298 4.350 0.001 0.000 0.195 51 E C 1.686 178.255 176.600 -0.052 0.000 1.010 51 E CA 1.135 57.508 56.400 -0.045 0.000 0.856 51 E CB -0.785 28.900 29.700 -0.025 0.000 0.795 51 E HN 0.653 nan 8.360 nan 0.000 0.504 52 S N -0.687 114.970 115.700 -0.071 0.000 2.575 52 S HA 0.380 4.850 4.470 0.001 0.000 0.215 52 S C 1.636 176.180 174.600 -0.092 0.000 0.966 52 S CA 0.319 58.478 58.200 -0.069 0.000 0.911 52 S CB 0.183 63.343 63.200 -0.068 0.000 0.780 52 S HN 0.480 nan 8.310 nan 0.000 0.514 53 G N 0.819 109.548 108.800 -0.120 0.000 2.225 53 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 53 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 53 G C -0.196 174.606 174.900 -0.163 0.000 0.988 53 G CA 0.112 45.126 45.100 -0.143 0.000 0.625 53 G HN 0.582 nan 8.290 nan 0.000 0.527 54 E N -0.109 119.977 120.200 -0.190 0.000 2.249 54 E HA 0.554 4.904 4.350 0.001 0.000 0.280 54 E C -0.572 175.818 176.600 -0.350 0.000 1.016 54 E CA -0.735 55.516 56.400 -0.249 0.000 0.830 54 E CB 1.811 31.343 29.700 -0.279 0.000 1.081 54 E HN 0.286 nan 8.360 nan 0.000 0.395 55 L N 5.105 126.161 121.223 -0.278 0.000 2.316 55 L HA 0.287 4.628 4.340 0.001 0.000 0.280 55 L C -0.857 175.914 176.870 -0.165 0.000 1.006 55 L CA -0.142 54.560 54.840 -0.230 0.000 0.836 55 L CB 0.452 42.427 42.059 -0.140 0.000 1.221 55 L HN 0.553 nan 8.230 nan 0.000 0.418 56 H N 2.311 121.336 119.070 -0.075 0.000 2.771 56 H HA 0.751 5.307 4.556 0.001 0.000 0.367 56 H C 0.226 175.500 175.328 -0.091 0.000 1.172 56 H CA -1.332 54.669 56.048 -0.079 0.000 1.186 56 H CB 1.899 31.623 29.762 -0.064 0.000 1.790 56 H HN 0.838 nan 8.280 nan 0.000 0.556 57 G N 0.996 109.823 108.800 0.044 0.000 2.370 57 G HA2 -0.214 3.746 3.960 0.001 0.000 0.268 57 G HA3 -0.214 3.746 3.960 0.001 0.000 0.268 57 G C 0.121 174.966 174.900 -0.091 0.000 1.122 57 G CA 0.314 45.382 45.100 -0.054 0.000 0.963 57 G HN 0.577 nan 8.290 nan 0.000 0.500 58 L N -0.609 120.538 121.223 -0.127 0.000 2.200 58 L HA 0.302 4.642 4.340 0.001 0.000 0.200 58 L C 1.845 178.562 176.870 -0.255 0.000 1.072 58 L CA 1.733 56.467 54.840 -0.176 0.000 0.787 58 L CB -0.162 41.799 42.059 -0.163 0.000 0.957 58 L HN 0.692 nan 8.230 nan 0.000 0.459 59 T N -4.035 110.359 114.554 -0.266 0.000 2.612 59 T HA 0.485 4.836 4.350 0.001 0.000 0.296 59 T C -0.405 174.187 174.700 -0.180 0.000 1.148 59 T CA -0.291 61.642 62.100 -0.277 0.000 1.077 59 T CB 1.784 70.452 68.868 -0.333 0.000 1.591 59 T HN 0.074 nan 8.240 nan 0.000 0.479 60 T N -2.039 112.457 114.554 -0.097 0.000 2.901 60 T HA 0.586 4.937 4.350 0.001 0.000 0.293 60 T C 0.690 175.451 174.700 0.102 0.000 1.084 60 T CA -0.495 61.595 62.100 -0.016 0.000 1.008 60 T CB 2.117 70.979 68.868 -0.009 0.000 1.170 60 T HN 0.674 nan 8.240 nan 0.000 0.509 61 E N 0.631 120.914 120.200 0.138 0.000 2.153 61 E HA -0.129 4.221 4.350 0.001 0.000 0.194 61 E C 1.565 178.287 176.600 0.203 0.000 0.988 61 E CA 1.595 58.135 56.400 0.233 0.000 0.811 61 E CB -0.366 29.441 29.700 0.179 0.000 0.746 61 E HN 0.768 nan 8.360 nan 0.000 0.466 62 E N 0.505 120.786 120.200 0.135 0.000 2.077 62 E HA -0.191 4.160 4.350 0.001 0.000 0.193 62 E C 1.209 177.900 176.600 0.151 0.000 0.989 62 E CA 1.675 58.144 56.400 0.114 0.000 0.800 62 E CB -0.176 29.567 29.700 0.072 0.000 0.746 62 E HN 0.609 nan 8.360 nan 0.000 0.452 63 E N -0.412 119.894 120.200 0.176 0.000 2.423 63 E HA 0.032 4.383 4.350 0.001 0.000 0.198 63 E C -0.192 176.703 176.600 0.492 0.000 1.038 63 E CA -0.265 56.282 56.400 0.244 0.000 1.011 63 E CB 0.086 29.860 29.700 0.123 0.000 1.118 63 E HN 0.087 nan 8.360 nan 0.000 0.451 64 F N 2.604 122.695 119.950 0.235 0.000 2.893 64 F HA 0.202 4.729 4.527 0.001 0.000 0.340 64 F C 0.235 176.151 175.800 0.193 0.000 1.300 64 F CA -2.221 55.916 58.000 0.227 0.000 1.227 64 F CB -0.002 39.057 39.000 0.097 0.000 1.044 64 F HN -0.031 nan 8.300 nan 0.000 0.512 65 V N -0.252 119.819 119.914 0.262 0.000 3.367 65 V HA -0.018 4.103 4.120 0.001 0.000 0.304 65 V C 0.835 176.933 176.094 0.007 0.000 1.131 65 V CA -0.646 61.718 62.300 0.106 0.000 1.233 65 V CB 0.398 32.288 31.823 0.112 0.000 1.021 65 V HN 0.543 nan 8.190 nan 0.000 0.497 66 E N 2.176 122.357 120.200 -0.032 0.000 2.175 66 E HA 0.378 4.729 4.350 0.001 0.000 0.247 66 E C 0.298 176.834 176.600 -0.107 0.000 1.259 66 E CA 0.569 56.930 56.400 -0.065 0.000 0.969 66 E CB -0.708 28.970 29.700 -0.036 0.000 1.051 66 E HN 1.058 nan 8.360 nan 0.000 0.448 67 G N 3.588 112.279 108.800 -0.181 0.000 2.947 67 G HA2 0.505 4.465 3.960 0.001 0.000 0.293 67 G HA3 0.505 4.465 3.960 0.001 0.000 0.293 67 G C -1.018 173.630 174.900 -0.420 0.000 1.243 67 G CA -0.756 44.138 45.100 -0.344 0.000 0.802 67 G HN 0.403 nan 8.290 nan 0.000 0.560 68 I N 0.953 121.191 120.570 -0.553 0.000 2.439 68 I HA 0.376 4.547 4.170 0.001 0.000 0.283 68 I C -1.262 174.514 176.117 -0.568 0.000 1.023 68 I CA -0.492 60.564 61.300 -0.407 0.000 1.100 68 I CB 1.597 39.510 38.000 -0.145 0.000 1.238 68 I HN 0.328 nan 8.210 nan 0.000 0.445 69 Y N 4.569 124.548 120.300 -0.534 0.000 2.496 69 Y HA 0.490 5.040 4.550 0.001 0.000 0.331 69 Y C 0.186 175.840 175.900 -0.411 0.000 1.140 69 Y CA -0.780 57.028 58.100 -0.487 0.000 1.166 69 Y CB 1.537 39.621 38.460 -0.626 0.000 1.249 69 Y HN 0.357 nan 8.280 nan 0.000 0.479 70 K N 1.559 121.887 120.400 -0.120 0.000 2.559 70 K HA 0.535 4.856 4.320 0.001 0.000 0.249 70 K C -2.030 174.603 176.600 0.054 0.000 0.958 70 K CA -0.420 55.755 56.287 -0.187 0.000 0.901 70 K CB 0.869 32.907 32.500 -0.770 0.000 1.124 70 K HN 0.513 nan 8.250 nan 0.000 0.437 71 V N 4.230 124.238 119.914 0.157 0.000 2.353 71 V HA 0.182 4.303 4.120 0.001 0.000 0.264 71 V C 0.050 176.198 176.094 0.089 0.000 1.049 71 V CA -0.443 61.949 62.300 0.152 0.000 0.896 71 V CB 0.933 32.877 31.823 0.201 0.000 1.025 71 V HN 0.718 nan 8.190 nan 0.000 0.475 72 E N 5.712 125.959 120.200 0.077 0.000 2.133 72 E HA 0.454 4.804 4.350 0.001 0.000 0.274 72 E C -1.120 175.473 176.600 -0.011 0.000 0.930 72 E CA -0.589 55.804 56.400 -0.011 0.000 0.770 72 E CB 1.274 30.933 29.700 -0.068 0.000 1.104 72 E HN 0.641 nan 8.360 nan 0.000 0.403 73 I N 3.793 124.338 120.570 -0.043 0.000 2.321 73 I HA 0.101 4.271 4.170 0.001 0.000 0.291 73 I C -0.020 176.066 176.117 -0.052 0.000 0.998 73 I CA -0.678 60.593 61.300 -0.048 0.000 1.227 73 I CB 1.276 39.231 38.000 -0.074 0.000 1.368 73 I HN 0.461 nan 8.210 nan 0.000 0.466 74 D N 4.512 124.891 120.400 -0.035 0.000 2.551 74 D HA 0.005 4.646 4.640 0.001 0.000 0.223 74 D C 1.546 177.853 176.300 0.011 0.000 1.144 74 D CA -0.035 53.960 54.000 -0.008 0.000 1.025 74 D CB 0.579 41.373 40.800 -0.009 0.000 1.085 74 D HN 0.676 nan 8.370 nan 0.000 0.506 75 T N -0.047 114.522 114.554 0.025 0.000 2.904 75 T HA -0.173 4.177 4.350 0.001 0.000 0.267 75 T C 1.819 176.633 174.700 0.189 0.000 1.059 75 T CA 0.783 62.922 62.100 0.065 0.000 1.137 75 T CB -0.103 68.825 68.868 0.100 0.000 0.879 75 T HN 0.270 nan 8.240 nan 0.000 0.467 76 K N 0.929 121.430 120.400 0.169 0.000 2.063 76 K HA -0.083 4.237 4.320 0.001 0.000 0.208 76 K C 2.451 179.141 176.600 0.150 0.000 1.048 76 K CA 1.639 58.029 56.287 0.172 0.000 0.928 76 K CB -0.293 32.264 32.500 0.094 0.000 0.713 76 K HN 0.382 nan 8.250 nan 0.000 0.442 77 S N -0.210 115.551 115.700 0.103 0.000 2.436 77 S HA -0.108 4.363 4.470 0.001 0.000 0.228 77 S C 1.446 176.090 174.600 0.075 0.000 1.014 77 S CA 0.618 58.865 58.200 0.078 0.000 0.950 77 S CB -0.341 62.894 63.200 0.058 0.000 0.784 77 S HN 0.402 nan 8.310 nan 0.000 0.504 78 Y N 1.085 121.329 120.300 -0.094 0.000 2.145 78 Y HA -0.141 4.410 4.550 0.001 0.000 0.286 78 Y C 1.728 177.518 175.900 -0.183 0.000 1.145 78 Y CA 1.057 59.021 58.100 -0.227 0.000 1.148 78 Y CB -0.638 37.553 38.460 -0.449 0.000 0.981 78 Y HN 0.281 nan 8.280 nan 0.000 0.507 79 W N 0.819 122.074 121.300 -0.075 0.000 2.381 79 W HA -0.102 4.558 4.660 0.000 0.000 0.301 79 W C 2.442 178.892 176.519 -0.115 0.000 1.205 79 W CA 1.005 58.260 57.345 -0.150 0.000 1.285 79 W CB -0.220 29.226 29.460 -0.024 0.000 1.133 79 W HN -0.172 nan 8.180 nan 0.000 0.521 80 K N 0.255 120.756 120.400 0.168 0.000 2.152 80 K HA -0.170 4.150 4.320 0.001 0.000 0.206 80 K C 2.155 178.777 176.600 0.036 0.000 1.048 80 K CA 1.392 57.732 56.287 0.087 0.000 0.933 80 K CB -0.534 32.007 32.500 0.067 0.000 0.721 80 K HN 0.156 nan 8.250 nan 0.000 0.447 81 A N 1.323 124.140 122.820 -0.004 0.000 1.933 81 A HA -0.117 4.203 4.320 0.001 0.000 0.218 81 A C 2.053 179.611 177.584 -0.044 0.000 1.175 81 A CA 1.167 53.185 52.037 -0.031 0.000 0.628 81 A CB -0.480 18.488 19.000 -0.054 0.000 0.814 81 A HN 0.180 nan 8.150 nan 0.000 0.444 82 L N -1.752 119.429 121.223 -0.069 0.000 2.376 82 L HA 0.105 4.446 4.340 0.001 0.000 0.219 82 L C 1.835 178.715 176.870 0.017 0.000 1.133 82 L CA 0.762 55.577 54.840 -0.041 0.000 0.816 82 L CB -0.178 41.853 42.059 -0.046 0.000 0.933 82 L HN 0.613 nan 8.230 nan 0.000 0.449 83 G N -0.123 108.696 108.800 0.033 0.000 2.184 83 G HA2 -0.205 3.756 3.960 0.001 0.000 0.206 83 G HA3 -0.205 3.756 3.960 0.001 0.000 0.206 83 G C 0.212 175.141 174.900 0.048 0.000 0.995 83 G CA -0.348 44.773 45.100 0.035 0.000 0.651 83 G HN 0.202 nan 8.290 nan 0.000 0.511 84 I N 0.897 121.513 120.570 0.076 0.000 2.664 84 I HA 0.606 4.776 4.170 0.001 0.000 0.308 84 I C 0.461 176.615 176.117 0.061 0.000 0.984 84 I CA -0.725 60.612 61.300 0.063 0.000 1.213 84 I CB 1.939 39.973 38.000 0.058 0.000 1.379 84 I HN 0.086 nan 8.210 nan 0.000 0.501 85 S N 5.567 121.281 115.700 0.025 0.000 2.667 85 S HA 0.455 4.925 4.470 0.001 0.000 0.304 85 S C -2.189 172.360 174.600 -0.084 0.000 1.135 85 S CA -1.398 56.806 58.200 0.008 0.000 1.125 85 S CB 0.476 63.691 63.200 0.026 0.000 0.996 85 S HN 0.386 nan 8.310 nan 0.000 0.474 86 P HA 0.210 nan 4.420 nan 0.000 0.276 86 P C 0.477 177.560 177.300 -0.362 0.000 1.252 86 P CA -0.602 62.317 63.100 -0.302 0.000 0.802 86 P CB 0.611 32.268 31.700 -0.072 0.000 1.035 87 F N 1.199 120.704 119.950 -0.740 0.000 2.118 87 F HA -0.003 4.525 4.527 0.001 0.000 0.293 87 F C 1.014 176.568 175.800 -0.411 0.000 1.102 87 F CA 0.937 58.529 58.000 -0.680 0.000 1.247 87 F CB -0.790 37.685 39.000 -0.874 0.000 1.017 87 F HN 0.309 nan 8.300 nan 0.000 0.475 88 H N 0.224 119.232 119.070 -0.105 0.000 2.652 88 H HA 0.134 4.690 4.556 0.001 0.000 0.349 88 H C 1.132 176.356 175.328 -0.174 0.000 1.099 88 H CA 0.277 56.236 56.048 -0.147 0.000 1.417 88 H CB 0.955 30.751 29.762 0.057 0.000 1.457 88 H HN 0.095 nan 8.280 nan 0.000 0.568 89 E N 1.488 121.605 120.200 -0.137 0.000 2.152 89 E HA -0.071 4.279 4.350 0.001 0.000 0.192 89 E C -0.067 176.515 176.600 -0.030 0.000 0.983 89 E CA 1.055 57.373 56.400 -0.137 0.000 0.818 89 E CB 0.323 29.877 29.700 -0.243 0.000 0.758 89 E HN 0.818 nan 8.360 nan 0.000 0.467 90 H N -4.454 114.619 119.070 0.005 0.000 2.921 90 H HA 0.550 5.107 4.556 0.001 0.000 0.287 90 H C -1.600 173.627 175.328 -0.168 0.000 1.434 90 H CA -0.771 55.238 56.048 -0.065 0.000 1.178 90 H CB 0.235 29.957 29.762 -0.068 0.000 1.836 90 H HN -0.046 nan 8.280 nan 0.000 0.495 91 A N 1.043 123.836 122.820 -0.045 0.000 2.318 91 A HA 0.486 4.806 4.320 0.001 0.000 0.324 91 A C -0.471 177.141 177.584 0.046 0.000 1.170 91 A CA -0.532 51.324 52.037 -0.301 0.000 0.810 91 A CB 1.381 19.977 19.000 -0.672 0.000 1.198 91 A HN 0.650 nan 8.150 nan 0.000 0.484 92 E N 2.258 122.551 120.200 0.155 0.000 2.246 92 E HA 0.540 4.891 4.350 0.001 0.000 0.266 92 E C -1.810 174.883 176.600 0.154 0.000 0.880 92 E CA -0.474 56.007 56.400 0.134 0.000 0.762 92 E CB 1.851 31.645 29.700 0.157 0.000 1.180 92 E HN 0.406 nan 8.360 nan 0.000 0.416 93 V N 4.435 124.434 119.914 0.141 0.000 2.384 93 V HA 0.405 4.525 4.120 0.001 0.000 0.287 93 V C -0.379 175.866 176.094 0.251 0.000 1.020 93 V CA -0.753 61.664 62.300 0.196 0.000 0.850 93 V CB 1.538 33.472 31.823 0.185 0.000 0.987 93 V HN 0.475 nan 8.190 nan 0.000 0.436 94 V N 6.640 126.714 119.914 0.267 0.000 2.444 94 V HA 0.712 4.833 4.120 0.001 0.000 0.294 94 V C -0.594 175.720 176.094 0.367 0.000 1.022 94 V CA -0.463 61.983 62.300 0.243 0.000 0.850 94 V CB 1.252 33.178 31.823 0.172 0.000 0.992 94 V HN 0.833 nan 8.190 nan 0.000 0.426 95 F N 1.219 121.234 119.950 0.108 0.000 2.686 95 F HA 0.723 5.251 4.527 0.001 0.000 0.311 95 F C -0.392 175.456 175.800 0.080 0.000 1.128 95 F CA -1.078 56.981 58.000 0.098 0.000 0.946 95 F CB 1.507 40.568 39.000 0.101 0.000 1.336 95 F HN 0.167 nan 8.300 nan 0.000 0.457 96 T N 2.438 117.058 114.554 0.110 0.000 2.747 96 T HA 0.696 5.047 4.350 0.001 0.000 0.301 96 T C 0.043 174.782 174.700 0.064 0.000 0.952 96 T CA -0.114 61.979 62.100 -0.011 0.000 0.983 96 T CB 0.254 69.144 68.868 0.036 0.000 0.930 96 T HN 0.899 nan 8.240 nan 0.000 0.494 97 A N 3.652 126.401 122.820 -0.118 0.000 2.279 97 A HA 0.595 4.916 4.320 0.001 0.000 0.303 97 A C 0.913 178.392 177.584 -0.175 0.000 1.108 97 A CA -0.714 51.174 52.037 -0.249 0.000 0.830 97 A CB 0.161 18.747 19.000 -0.690 0.000 1.106 97 A HN 0.810 nan 8.150 nan 0.000 0.493 98 N N 0.589 119.263 118.700 -0.043 0.000 2.696 98 N HA -0.149 4.591 4.740 0.001 0.000 0.249 98 N C -0.189 175.338 175.510 0.027 0.000 1.090 98 N CA 1.283 54.346 53.050 0.022 0.000 0.716 98 N CB -0.673 37.725 38.487 -0.149 0.000 1.020 98 N HN 0.859 nan 8.380 nan 0.000 0.548 99 D N -1.030 119.406 120.400 0.060 0.000 2.663 99 D HA 0.081 4.721 4.640 0.001 0.000 0.243 99 D C 0.931 177.258 176.300 0.044 0.000 1.218 99 D CA 0.549 54.572 54.000 0.038 0.000 0.846 99 D CB -0.069 40.755 40.800 0.039 0.000 1.014 99 D HN 0.419 nan 8.370 nan 0.000 0.476 100 S N -2.098 113.630 115.700 0.048 0.000 3.324 100 S HA 0.364 4.835 4.470 0.001 0.000 0.229 100 S C 0.751 175.375 174.600 0.038 0.000 1.043 100 S CA 0.032 58.256 58.200 0.040 0.000 1.107 100 S CB 1.060 64.286 63.200 0.044 0.000 1.057 100 S HN 0.570 nan 8.310 nan 0.000 0.418 101 G N 1.053 109.883 108.800 0.050 0.000 2.495 101 G HA2 0.565 4.525 3.960 0.001 0.000 0.294 101 G HA3 0.565 4.525 3.960 0.001 0.000 0.294 101 G C -3.574 171.368 174.900 0.071 0.000 1.397 101 G CA -0.912 44.217 45.100 0.049 0.000 0.790 101 G HN 0.013 nan 8.290 nan 0.000 0.486 102 P HA 0.167 nan 4.420 nan 0.000 0.257 102 P C -0.324 177.041 177.300 0.108 0.000 1.359 102 P CA 0.200 63.362 63.100 0.104 0.000 1.239 102 P CB -0.070 31.683 31.700 0.088 0.000 1.549 103 R N 2.934 123.524 120.500 0.151 0.000 2.540 103 R HA 0.428 4.768 4.340 0.001 0.000 0.287 103 R C 0.553 176.955 176.300 0.169 0.000 0.980 103 R CA -0.686 55.456 56.100 0.070 0.000 0.966 103 R CB 1.325 31.589 30.300 -0.061 0.000 1.106 103 R HN 0.314 nan 8.270 nan 0.000 0.480 104 R N 2.411 122.931 120.500 0.033 0.000 2.265 104 R HA 0.292 4.632 4.340 0.001 0.000 0.319 104 R C -0.690 175.613 176.300 0.004 0.000 1.006 104 R CA -0.400 55.775 56.100 0.125 0.000 0.880 104 R CB 0.926 31.263 30.300 0.062 0.000 1.077 104 R HN 0.507 nan 8.270 nan 0.000 0.454 105 Y N 0.764 121.152 120.300 0.147 0.000 2.328 105 Y HA 0.228 4.779 4.550 0.001 0.000 0.337 105 Y C 0.305 176.215 175.900 0.016 0.000 0.966 105 Y CA -0.503 57.649 58.100 0.086 0.000 1.136 105 Y CB 2.254 40.820 38.460 0.178 0.000 1.170 105 Y HN 0.368 nan 8.280 nan 0.000 0.470 106 T N 5.717 120.319 114.554 0.081 0.000 2.791 106 T HA 0.530 4.881 4.350 0.001 0.000 0.288 106 T C -0.383 174.316 174.700 -0.002 0.000 0.999 106 T CA -0.478 61.640 62.100 0.030 0.000 0.952 106 T CB 0.349 69.219 68.868 0.003 0.000 0.938 106 T HN 0.409 nan 8.240 nan 0.000 0.444 107 I N 3.233 123.795 120.570 -0.014 0.000 2.382 107 I HA 0.621 4.792 4.170 0.001 0.000 0.285 107 I C 0.136 176.239 176.117 -0.024 0.000 1.007 107 I CA -0.762 60.513 61.300 -0.041 0.000 1.142 107 I CB 1.207 39.163 38.000 -0.073 0.000 1.289 107 I HN 0.644 nan 8.210 nan 0.000 0.453 108 A N 5.353 128.163 122.820 -0.016 0.000 2.356 108 A HA 0.977 5.298 4.320 0.001 0.000 0.323 108 A C -0.828 176.765 177.584 0.015 0.000 1.119 108 A CA -0.534 51.497 52.037 -0.010 0.000 0.790 108 A CB 1.733 20.726 19.000 -0.012 0.000 1.273 108 A HN 0.752 nan 8.150 nan 0.000 0.452 109 A N 0.667 123.498 122.820 0.019 0.000 2.455 109 A HA 0.657 4.978 4.320 0.001 0.000 0.300 109 A C -1.493 176.129 177.584 0.064 0.000 1.040 109 A CA -0.406 51.670 52.037 0.066 0.000 0.697 109 A CB 1.238 20.287 19.000 0.081 0.000 1.265 109 A HN 1.496 nan 8.150 nan 0.000 0.407 110 L N 2.804 124.094 121.223 0.112 0.000 2.272 110 L HA 0.669 5.010 4.340 0.001 0.000 0.289 110 L C -1.024 175.973 176.870 0.211 0.000 1.032 110 L CA -0.238 54.677 54.840 0.125 0.000 0.810 110 L CB 0.861 42.985 42.059 0.108 0.000 1.205 110 L HN 0.606 nan 8.230 nan 0.000 0.422 111 L N 4.267 125.638 121.223 0.247 0.000 2.295 111 L HA 0.661 5.001 4.340 0.001 0.000 0.285 111 L C 0.089 177.324 176.870 0.608 0.000 1.035 111 L CA -0.339 54.761 54.840 0.433 0.000 0.806 111 L CB 1.556 43.860 42.059 0.408 0.000 1.214 111 L HN 0.586 nan 8.230 nan 0.000 0.426 112 S N 1.905 117.904 115.700 0.499 0.000 2.549 112 S HA 0.444 4.914 4.470 0.001 0.000 0.280 112 S C -2.012 172.554 174.600 -0.057 0.000 1.109 112 S CA -0.958 57.367 58.200 0.208 0.000 0.905 112 S CB 2.443 65.736 63.200 0.156 0.000 1.081 112 S HN 0.332 nan 8.310 nan 0.000 0.477 113 P HA -0.110 nan 4.420 nan 0.000 0.215 113 P C 0.163 177.327 177.300 -0.227 0.000 1.163 113 P CA 1.623 64.359 63.100 -0.608 0.000 0.894 113 P CB 0.050 31.498 31.700 -0.419 0.000 0.791 114 Y N -2.108 118.166 120.300 -0.044 0.000 2.524 114 Y HA 0.436 4.986 4.550 0.001 0.000 0.266 114 Y C 0.896 176.871 175.900 0.124 0.000 1.180 114 Y CA -0.026 58.083 58.100 0.015 0.000 1.244 114 Y CB 0.321 38.703 38.460 -0.129 0.000 1.125 114 Y HN -0.134 nan 8.280 nan 0.000 0.524 115 S N -0.034 115.858 115.700 0.321 0.000 2.570 115 S HA 0.693 5.164 4.470 0.001 0.000 0.270 115 S C -1.833 172.973 174.600 0.344 0.000 1.149 115 S CA -0.510 57.869 58.200 0.300 0.000 0.837 115 S CB 1.179 64.465 63.200 0.143 0.000 1.124 115 S HN 0.210 nan 8.310 nan 0.000 0.465 116 Y N -0.036 120.310 120.300 0.076 0.000 2.620 116 Y HA 0.708 5.259 4.550 0.001 0.000 0.331 116 Y C -1.231 174.678 175.900 0.015 0.000 1.173 116 Y CA -0.640 57.487 58.100 0.046 0.000 1.076 116 Y CB 0.703 39.168 38.460 0.008 0.000 1.336 116 Y HN 0.759 nan 8.280 nan 0.000 0.459 117 S N 1.473 117.192 115.700 0.033 0.000 2.540 117 S HA 0.734 5.204 4.470 0.001 0.000 0.275 117 S C -1.340 173.308 174.600 0.080 0.000 1.123 117 S CA -0.635 57.520 58.200 -0.075 0.000 0.907 117 S CB 1.924 65.095 63.200 -0.048 0.000 1.081 117 S HN 1.050 nan 8.310 nan 0.000 0.476 118 T N 1.451 116.038 114.554 0.054 0.000 2.824 118 T HA 0.688 5.038 4.350 0.001 0.000 0.282 118 T C -0.677 174.041 174.700 0.030 0.000 0.993 118 T CA -0.180 61.969 62.100 0.082 0.000 0.967 118 T CB 1.603 70.552 68.868 0.135 0.000 0.960 118 T HN 0.845 nan 8.240 nan 0.000 0.441 119 T N 2.364 116.928 114.554 0.017 0.000 2.932 119 T HA 0.802 5.153 4.350 0.001 0.000 0.289 119 T C -1.177 173.512 174.700 -0.019 0.000 1.039 119 T CA -0.526 61.573 62.100 -0.002 0.000 1.024 119 T CB 1.136 70.003 68.868 -0.002 0.000 1.090 119 T HN 0.847 nan 8.240 nan 0.000 0.496 120 A N 2.611 125.413 122.820 -0.030 0.000 2.343 120 A HA 0.703 5.024 4.320 0.001 0.000 0.308 120 A C -1.074 176.481 177.584 -0.048 0.000 1.092 120 A CA -0.553 51.453 52.037 -0.052 0.000 0.751 120 A CB 1.382 20.337 19.000 -0.075 0.000 1.203 120 A HN 0.692 nan 8.150 nan 0.000 0.452 121 V N 3.419 123.303 119.914 -0.052 0.000 2.328 121 V HA 0.355 4.475 4.120 0.001 0.000 0.278 121 V C -0.352 175.675 176.094 -0.111 0.000 1.021 121 V CA -0.433 61.830 62.300 -0.061 0.000 0.838 121 V CB 1.295 33.093 31.823 -0.042 0.000 0.999 121 V HN 0.615 nan 8.190 nan 0.000 0.447 122 V N 5.571 125.393 119.914 -0.154 0.000 2.311 122 V HA 0.582 4.703 4.120 0.001 0.000 0.275 122 V C 0.493 176.464 176.094 -0.205 0.000 1.022 122 V CA -0.142 61.984 62.300 -0.289 0.000 0.830 122 V CB 1.286 32.899 31.823 -0.350 0.000 1.012 122 V HN 1.035 nan 8.190 nan 0.000 0.452 123 T N 1.980 116.423 114.554 -0.186 0.000 2.724 123 T HA 0.703 5.053 4.350 0.001 0.000 0.274 123 T C -0.680 173.968 174.700 -0.087 0.000 0.984 123 T CA -1.052 60.984 62.100 -0.107 0.000 1.024 123 T CB 2.102 70.933 68.868 -0.063 0.000 1.320 123 T HN 0.766 nan 8.240 nan 0.000 0.555 124 N N -0.273 118.402 118.700 -0.043 0.000 2.516 124 N HA 0.517 5.257 4.740 0.001 0.000 0.268 124 N C -2.978 172.531 175.510 -0.003 0.000 1.096 124 N CA -1.346 51.695 53.050 -0.015 0.000 0.954 124 N CB 1.347 39.826 38.487 -0.013 0.000 1.676 124 N HN 0.715 nan 8.380 nan 0.000 0.490 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.106 63.100 0.010 0.000 0.800 125 P CB 0.000 31.709 31.700 0.016 0.000 0.726