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 3cn3_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.249 177.300 -0.085 0.000 1.155 11 P CA 0.000 63.108 63.100 0.013 0.000 0.800 11 P CB 0.000 31.784 31.700 0.140 0.000 0.726 12 L N 1.605 122.671 121.223 -0.261 0.000 2.406 12 L HA 0.789 5.119 4.340 -0.016 0.000 0.272 12 L C -1.066 175.667 176.870 -0.230 0.000 0.980 12 L CA -0.389 54.258 54.840 -0.321 0.000 0.831 12 L CB 2.229 43.885 42.059 -0.672 0.000 1.253 12 L HN 0.048 nan 8.230 nan 0.000 0.406 13 M N 5.418 124.899 119.600 -0.200 0.000 2.457 13 M HA 0.620 5.091 4.480 -0.016 0.000 0.300 13 M C -1.955 174.213 176.300 -0.221 0.000 1.141 13 M CA -0.606 54.531 55.300 -0.272 0.000 0.901 13 M CB 2.225 34.613 32.600 -0.353 0.000 1.687 13 M HN 0.368 nan 8.290 nan 0.000 0.449 14 V N 4.404 124.181 119.914 -0.228 0.000 2.495 14 V HA 0.559 4.669 4.120 -0.016 0.000 0.298 14 V C -0.584 175.409 176.094 -0.168 0.000 1.031 14 V CA -0.777 61.423 62.300 -0.166 0.000 0.871 14 V CB 1.975 33.719 31.823 -0.131 0.000 0.988 14 V HN 0.844 nan 8.190 nan 0.000 0.432 15 K N 3.532 123.851 120.400 -0.134 0.000 2.397 15 K HA 0.812 5.123 4.320 -0.016 0.000 0.253 15 K C -1.846 174.691 176.600 -0.105 0.000 0.932 15 K CA -0.483 55.737 56.287 -0.113 0.000 0.795 15 K CB 2.211 34.657 32.500 -0.091 0.000 1.159 15 K HN 0.487 nan 8.250 nan 0.000 0.424 16 V N 5.488 125.329 119.914 -0.121 0.000 2.588 16 V HA 0.503 4.613 4.120 -0.016 0.000 0.304 16 V C -0.634 175.367 176.094 -0.155 0.000 1.042 16 V CA -0.886 61.321 62.300 -0.155 0.000 0.877 16 V CB 1.531 33.216 31.823 -0.231 0.000 0.996 16 V HN 0.698 nan 8.190 nan 0.000 0.425 17 L N 3.019 124.170 121.223 -0.121 0.000 2.341 17 L HA 0.684 5.015 4.340 -0.016 0.000 0.267 17 L C -0.959 175.876 176.870 -0.058 0.000 1.009 17 L CA -0.591 54.206 54.840 -0.072 0.000 0.819 17 L CB 2.399 44.449 42.059 -0.015 0.000 1.323 17 L HN 0.579 nan 8.230 nan 0.000 0.425 18 D N 1.021 121.420 120.400 -0.001 0.000 2.381 18 D HA 0.390 5.021 4.640 -0.016 0.000 0.235 18 D C 0.289 176.701 176.300 0.187 0.000 1.068 18 D CA -0.385 53.680 54.000 0.109 0.000 0.832 18 D CB 2.286 43.163 40.800 0.129 0.000 1.101 18 D HN 0.603 nan 8.370 nan 0.000 0.515 19 A N 3.263 126.236 122.820 0.255 0.000 2.208 19 A HA 0.064 4.374 4.320 -0.016 0.000 0.209 19 A C 1.787 179.497 177.584 0.210 0.000 1.161 19 A CA 0.415 52.573 52.037 0.202 0.000 0.782 19 A CB 0.168 19.280 19.000 0.187 0.000 0.816 19 A HN 0.471 nan 8.150 nan 0.000 0.477 20 V N -0.382 119.716 119.914 0.306 0.000 2.426 20 V HA -0.072 4.038 4.120 -0.016 0.000 0.242 20 V C 2.312 178.521 176.094 0.191 0.000 1.036 20 V CA 1.600 64.050 62.300 0.251 0.000 1.044 20 V CB -0.502 31.528 31.823 0.346 0.000 0.688 20 V HN 0.517 nan 8.190 nan 0.000 0.462 21 R N 0.137 120.761 120.500 0.207 0.000 2.290 21 R HA 0.283 4.613 4.340 -0.016 0.000 0.197 21 R C 1.285 177.649 176.300 0.108 0.000 0.913 21 R CA 0.636 56.822 56.100 0.143 0.000 1.040 21 R CB 0.329 30.715 30.300 0.143 0.000 0.992 21 R HN 0.525 nan 8.270 nan 0.000 0.500 22 G N 2.355 111.223 108.800 0.113 0.000 2.351 22 G HA2 -0.275 3.675 3.960 -0.016 0.000 0.297 22 G HA3 -0.275 3.675 3.960 -0.016 0.000 0.297 22 G C -0.181 174.757 174.900 0.064 0.000 1.054 22 G CA 0.572 45.720 45.100 0.080 0.000 1.123 22 G HN 0.452 nan 8.290 nan 0.000 0.512 23 S N -1.409 114.330 115.700 0.066 0.000 2.596 23 S HA 0.861 5.321 4.470 -0.016 0.000 0.270 23 S C -3.113 171.503 174.600 0.027 0.000 1.155 23 S CA -1.351 56.877 58.200 0.048 0.000 0.827 23 S CB 2.723 65.960 63.200 0.062 0.000 1.130 23 S HN 0.123 nan 8.310 nan 0.000 0.467 24 P HA 0.329 nan 4.420 nan 0.000 0.267 24 P C -0.948 176.325 177.300 -0.045 0.000 1.200 24 P CA -0.057 63.028 63.100 -0.025 0.000 0.772 24 P CB 0.236 31.927 31.700 -0.015 0.000 0.855 25 A N 4.002 126.728 122.820 -0.157 0.000 2.391 25 A HA 0.397 4.708 4.320 -0.016 0.000 0.316 25 A C 0.084 177.551 177.584 -0.196 0.000 1.381 25 A CA -0.468 51.370 52.037 -0.333 0.000 0.998 25 A CB -0.860 17.634 19.000 -0.843 0.000 1.147 25 A HN 0.447 nan 8.150 nan 0.000 0.545 26 I N 2.075 122.646 120.570 0.002 0.000 2.440 26 I HA 0.198 4.359 4.170 -0.016 0.000 0.294 26 I C 0.270 176.416 176.117 0.047 0.000 0.995 26 I CA -0.386 60.924 61.300 0.017 0.000 1.306 26 I CB 0.694 38.717 38.000 0.037 0.000 1.407 26 I HN 0.724 nan 8.210 nan 0.000 0.501 27 N N 2.025 120.729 118.700 0.006 0.000 2.776 27 N HA -0.133 4.597 4.740 -0.016 0.000 0.250 27 N C -0.749 174.772 175.510 0.018 0.000 1.112 27 N CA 0.370 53.427 53.050 0.013 0.000 0.733 27 N CB -1.338 37.166 38.487 0.029 0.000 1.097 27 N HN 0.269 nan 8.380 nan 0.000 0.558 28 V N 0.556 120.453 119.914 -0.030 0.000 2.498 28 V HA 0.580 4.691 4.120 -0.016 0.000 0.279 28 V C 1.071 177.136 176.094 -0.050 0.000 1.048 28 V CA -0.646 61.622 62.300 -0.053 0.000 0.967 28 V CB 1.498 33.202 31.823 -0.198 0.000 0.988 28 V HN 0.373 nan 8.190 nan 0.000 0.473 29 A N 5.300 128.115 122.820 -0.008 0.000 2.401 29 A HA 0.647 4.957 4.320 -0.016 0.000 0.259 29 A C -0.417 177.164 177.584 -0.004 0.000 1.103 29 A CA -0.228 51.807 52.037 -0.004 0.000 0.789 29 A CB 0.545 19.599 19.000 0.090 0.000 1.035 29 A HN 0.711 nan 8.150 nan 0.000 0.491 30 V N 4.501 124.361 119.914 -0.090 0.000 2.577 30 V HA 0.363 4.474 4.120 -0.016 0.000 0.303 30 V C -0.637 175.317 176.094 -0.233 0.000 1.042 30 V CA -0.543 61.703 62.300 -0.089 0.000 0.872 30 V CB 1.567 33.322 31.823 -0.114 0.000 0.998 30 V HN 0.966 nan 8.190 nan 0.000 0.423 31 H N 3.024 122.017 119.070 -0.128 0.000 2.489 31 H HA 0.639 5.185 4.556 -0.017 0.000 0.343 31 H C -1.092 174.017 175.328 -0.365 0.000 1.086 31 H CA -0.502 55.373 56.048 -0.287 0.000 1.198 31 H CB 2.587 32.172 29.762 -0.296 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.672 124.379 119.914 -0.344 0.000 2.513 32 V HA 0.360 4.470 4.120 -0.016 0.000 0.299 32 V C -0.546 175.364 176.094 -0.307 0.000 1.035 32 V CA -0.617 61.599 62.300 -0.139 0.000 0.889 32 V CB 1.151 33.072 31.823 0.164 0.000 0.988 32 V HN 0.487 nan 8.190 nan 0.000 0.440 33 F N 2.539 122.602 119.950 0.189 0.000 2.563 33 F HA 0.717 5.234 4.527 -0.017 0.000 0.316 33 F C 0.118 176.039 175.800 0.202 0.000 1.076 33 F CA -0.778 57.355 58.000 0.222 0.000 0.921 33 F CB 2.031 41.106 39.000 0.125 0.000 1.209 33 F HN 0.317 nan 8.300 nan 0.000 0.462 34 R N 1.783 122.480 120.500 0.329 0.000 2.514 34 R HA 0.394 4.724 4.340 -0.016 0.000 0.301 34 R C -0.821 175.496 176.300 0.028 0.000 0.962 34 R CA -0.917 55.106 56.100 -0.128 0.000 0.882 34 R CB 1.431 31.451 30.300 -0.466 0.000 1.143 34 R HN 0.689 nan 8.270 nan 0.000 0.452 35 K N 2.590 122.864 120.400 -0.209 0.000 2.379 35 K HA 0.228 4.538 4.320 -0.016 0.000 0.284 35 K C -0.709 175.687 176.600 -0.340 0.000 1.044 35 K CA -0.070 55.916 56.287 -0.502 0.000 0.974 35 K CB 0.936 32.980 32.500 -0.761 0.000 0.962 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 3.337 125.989 122.820 -0.280 0.000 2.257 36 A HA 0.471 4.781 4.320 -0.016 0.000 0.289 36 A C 1.092 178.559 177.584 -0.196 0.000 1.095 36 A CA 0.213 52.143 52.037 -0.180 0.000 0.836 36 A CB 0.769 19.704 19.000 -0.108 0.000 1.111 36 A HN 0.928 nan 8.150 nan 0.000 0.497 37 A N 0.320 123.057 122.820 -0.139 0.000 1.986 37 A HA -0.166 4.145 4.320 -0.016 0.000 0.220 37 A C 1.337 178.845 177.584 -0.127 0.000 1.171 37 A CA 2.192 54.154 52.037 -0.125 0.000 0.640 37 A CB -0.705 18.242 19.000 -0.087 0.000 0.811 37 A HN 0.903 nan 8.150 nan 0.000 0.451 38 D N -2.022 118.305 120.400 -0.123 0.000 2.336 38 D HA 0.035 4.665 4.640 -0.016 0.000 0.229 38 D C -0.084 176.119 176.300 -0.161 0.000 1.061 38 D CA 0.662 54.592 54.000 -0.117 0.000 0.875 38 D CB -0.317 40.430 40.800 -0.087 0.000 0.904 38 D HN 0.362 nan 8.370 nan 0.000 0.525 39 D N -0.712 119.550 120.400 -0.230 0.000 2.911 39 D HA -0.154 4.476 4.640 -0.016 0.000 0.199 39 D C -0.023 176.017 176.300 -0.435 0.000 1.041 39 D CA 1.455 55.255 54.000 -0.333 0.000 1.013 39 D CB -1.829 38.823 40.800 -0.248 0.000 1.093 39 D HN 0.589 nan 8.370 nan 0.000 0.431 40 T N -2.834 111.524 114.554 -0.326 0.000 2.874 40 T HA 0.446 4.787 4.350 -0.016 0.000 0.281 40 T C 0.182 174.671 174.700 -0.352 0.000 0.994 40 T CA -0.542 61.387 62.100 -0.285 0.000 1.015 40 T CB 1.088 69.889 68.868 -0.113 0.000 1.028 40 T HN 0.165 nan 8.240 nan 0.000 0.523 41 W N 1.653 122.892 121.300 -0.102 0.000 2.316 41 W HA 0.388 5.038 4.660 -0.017 0.000 0.308 41 W C 0.459 177.006 176.519 0.047 0.000 1.106 41 W CA -0.813 56.480 57.345 -0.087 0.000 1.262 41 W CB 0.709 29.987 29.460 -0.303 0.000 1.233 41 W HN 0.820 nan 8.180 nan 0.000 0.447 42 E N 4.119 124.550 120.200 0.384 0.000 2.216 42 E HA 0.458 4.798 4.350 -0.016 0.000 0.279 42 E C -2.518 174.402 176.600 0.533 0.000 0.997 42 E CA -2.527 54.095 56.400 0.370 0.000 0.817 42 E CB 1.279 31.103 29.700 0.207 0.000 1.096 42 E HN 0.039 nan 8.360 nan 0.000 0.393 43 P HA -0.081 nan 4.420 nan 0.000 0.264 43 P C -1.202 176.223 177.300 0.208 0.000 1.183 43 P CA 0.254 63.497 63.100 0.238 0.000 0.763 43 P CB 0.207 32.009 31.700 0.170 0.000 0.807 44 F N 3.496 123.412 119.950 -0.057 0.000 2.495 44 F HA 0.597 5.115 4.527 -0.016 0.000 0.272 44 F C -0.042 175.740 175.800 -0.029 0.000 0.919 44 F CA 0.566 58.583 58.000 0.029 0.000 1.178 44 F CB 0.293 39.384 39.000 0.152 0.000 1.030 44 F HN 0.366 nan 8.300 nan 0.000 0.777 45 A N -0.177 122.573 122.820 -0.117 0.000 2.608 45 A HA 0.682 4.992 4.320 -0.016 0.000 0.292 45 A C -1.116 176.330 177.584 -0.229 0.000 1.066 45 A CA 0.110 52.005 52.037 -0.237 0.000 0.676 45 A CB 0.741 19.578 19.000 -0.273 0.000 1.277 45 A HN 0.606 nan 8.150 nan 0.000 0.413 46 S N -0.597 114.947 115.700 -0.260 0.000 2.611 46 S HA 0.974 5.435 4.470 -0.016 0.000 0.268 46 S C -0.213 174.219 174.600 -0.279 0.000 1.156 46 S CA -0.042 57.940 58.200 -0.363 0.000 0.817 46 S CB 1.101 63.909 63.200 -0.654 0.000 1.122 46 S HN 2.666 nan 8.310 nan 0.000 0.466 47 G N 0.278 108.907 108.800 -0.284 0.000 2.428 47 G HA2 0.563 4.514 3.960 -0.016 0.000 0.304 47 G HA3 0.563 4.514 3.960 -0.016 0.000 0.304 47 G C -2.361 172.445 174.900 -0.157 0.000 1.303 47 G CA -0.895 44.096 45.100 -0.183 0.000 0.825 47 G HN 0.631 nan 8.290 nan 0.000 0.484 48 K N 1.123 121.461 120.400 -0.103 0.000 2.324 48 K HA 0.557 4.867 4.320 -0.016 0.000 0.253 48 K C 0.206 176.767 176.600 -0.066 0.000 0.932 48 K CA -0.539 55.703 56.287 -0.076 0.000 0.799 48 K CB 1.775 34.245 32.500 -0.049 0.000 1.154 48 K HN 0.912 nan 8.250 nan 0.000 0.425 49 T N -0.838 113.673 114.554 -0.072 0.000 2.937 49 T HA 0.047 4.387 4.350 -0.016 0.000 0.316 49 T C 0.939 175.617 174.700 -0.037 0.000 1.079 49 T CA -0.410 61.651 62.100 -0.065 0.000 1.131 49 T CB 0.397 69.207 68.868 -0.096 0.000 1.000 49 T HN 0.566 nan 8.240 nan 0.000 0.549 50 S N 1.804 117.494 115.700 -0.017 0.000 2.632 50 S HA 0.221 4.681 4.470 -0.016 0.000 0.267 50 S C 1.204 175.800 174.600 -0.007 0.000 1.193 50 S CA -0.817 57.380 58.200 -0.005 0.000 1.003 50 S CB 0.385 63.593 63.200 0.013 0.000 1.073 50 S HN 0.738 nan 8.310 nan 0.000 0.553 51 E N 0.781 120.979 120.200 -0.003 0.000 2.267 51 E HA -0.107 4.234 4.350 -0.016 0.000 0.197 51 E C 2.060 178.659 176.600 -0.001 0.000 0.998 51 E CA 1.461 57.860 56.400 -0.001 0.000 0.830 51 E CB -0.480 29.219 29.700 -0.002 0.000 0.751 51 E HN 0.772 nan 8.360 nan 0.000 0.491 52 S N -1.234 114.467 115.700 0.002 0.000 2.593 52 S HA 0.196 4.657 4.470 -0.016 0.000 0.217 52 S C 1.514 176.111 174.600 -0.005 0.000 0.966 52 S CA 0.633 58.837 58.200 0.005 0.000 0.914 52 S CB 0.399 63.611 63.200 0.019 0.000 0.776 52 S HN 0.267 nan 8.310 nan 0.000 0.523 53 G N 0.404 109.191 108.800 -0.022 0.000 2.159 53 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.256 53 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.256 53 G C -0.291 174.573 174.900 -0.060 0.000 0.977 53 G CA 0.207 45.272 45.100 -0.058 0.000 0.652 53 G HN 0.615 nan 8.290 nan 0.000 0.531 54 E N -0.820 119.369 120.200 -0.018 0.000 2.202 54 E HA 0.675 5.015 4.350 -0.016 0.000 0.272 54 E C -0.849 175.741 176.600 -0.016 0.000 0.951 54 E CA -1.029 55.355 56.400 -0.027 0.000 0.813 54 E CB 2.135 31.881 29.700 0.077 0.000 1.151 54 E HN 0.155 nan 8.360 nan 0.000 0.398 55 L N 3.576 124.720 121.223 -0.131 0.000 2.377 55 L HA 0.287 4.617 4.340 -0.016 0.000 0.270 55 L C -1.200 175.539 176.870 -0.219 0.000 0.991 55 L CA -0.288 54.486 54.840 -0.110 0.000 0.851 55 L CB 0.501 42.486 42.059 -0.122 0.000 1.218 55 L HN 0.576 nan 8.230 nan 0.000 0.420 56 H N 3.038 122.063 119.070 -0.075 0.000 2.559 56 H HA 0.503 5.050 4.556 -0.016 0.000 0.343 56 H C 0.745 176.024 175.328 -0.081 0.000 1.209 56 H CA 0.040 56.044 56.048 -0.074 0.000 1.287 56 H CB 1.778 31.504 29.762 -0.060 0.000 1.650 56 H HN 0.776 nan 8.280 nan 0.000 0.567 57 G N 1.045 109.870 108.800 0.040 0.000 2.179 57 G HA2 -0.274 3.676 3.960 -0.016 0.000 0.257 57 G HA3 -0.274 3.676 3.960 -0.016 0.000 0.257 57 G C 1.077 175.936 174.900 -0.069 0.000 1.010 57 G CA 0.614 45.706 45.100 -0.014 0.000 0.736 57 G HN 0.546 nan 8.290 nan 0.000 0.513 58 L N -1.164 119.999 121.223 -0.099 0.000 2.083 58 L HA 0.160 4.491 4.340 -0.016 0.000 0.209 58 L C 1.753 178.526 176.870 -0.162 0.000 1.083 58 L CA 1.985 56.745 54.840 -0.132 0.000 0.752 58 L CB -0.094 41.891 42.059 -0.123 0.000 0.899 58 L HN 0.497 nan 8.230 nan 0.000 0.433 59 T N -2.424 112.053 114.554 -0.127 0.000 2.665 59 T HA 0.415 4.755 4.350 -0.016 0.000 0.303 59 T C -1.027 173.651 174.700 -0.037 0.000 1.334 59 T CA -0.135 61.904 62.100 -0.102 0.000 1.011 59 T CB 1.631 70.518 68.868 0.032 0.000 1.573 59 T HN 0.142 nan 8.240 nan 0.000 0.492 60 T N -0.865 113.713 114.554 0.040 0.000 2.916 60 T HA 0.545 4.886 4.350 -0.016 0.000 0.292 60 T C 0.885 175.672 174.700 0.145 0.000 1.055 60 T CA -0.663 61.475 62.100 0.063 0.000 1.009 60 T CB 1.748 70.644 68.868 0.046 0.000 1.118 60 T HN 0.632 nan 8.240 nan 0.000 0.497 61 E N 0.401 120.679 120.200 0.129 0.000 2.097 61 E HA -0.246 4.094 4.350 -0.016 0.000 0.196 61 E C 1.687 178.398 176.600 0.185 0.000 1.000 61 E CA 1.665 58.170 56.400 0.175 0.000 0.804 61 E CB -0.056 29.718 29.700 0.125 0.000 0.740 61 E HN 0.824 nan 8.360 nan 0.000 0.454 62 E N 1.005 121.288 120.200 0.139 0.000 2.058 62 E HA -0.201 4.139 4.350 -0.016 0.000 0.194 62 E C 1.706 178.407 176.600 0.169 0.000 0.997 62 E CA 1.480 57.955 56.400 0.125 0.000 0.801 62 E CB 0.098 29.851 29.700 0.088 0.000 0.746 62 E HN 0.266 nan 8.360 nan 0.000 0.450 63 E N -0.995 119.336 120.200 0.217 0.000 2.216 63 E HA -0.071 4.269 4.350 -0.016 0.000 0.192 63 E C 0.179 177.083 176.600 0.507 0.000 0.988 63 E CA 0.106 56.694 56.400 0.314 0.000 0.834 63 E CB -0.029 29.818 29.700 0.245 0.000 0.772 63 E HN 0.164 nan 8.360 nan 0.000 0.479 64 F N 2.825 122.936 119.950 0.268 0.000 2.669 64 F HA 0.091 4.608 4.527 -0.017 0.000 0.353 64 F C 0.302 176.171 175.800 0.114 0.000 1.192 64 F CA -1.211 56.894 58.000 0.175 0.000 1.317 64 F CB -0.386 38.652 39.000 0.063 0.000 1.652 64 F HN -0.292 nan 8.300 nan 0.000 0.608 65 V N -0.137 119.805 119.914 0.047 0.000 3.185 65 V HA 0.195 4.305 4.120 -0.016 0.000 0.305 65 V C 0.592 176.588 176.094 -0.163 0.000 1.090 65 V CA -1.140 61.140 62.300 -0.034 0.000 1.107 65 V CB 0.448 32.284 31.823 0.021 0.000 1.061 65 V HN 0.423 nan 8.190 nan 0.000 0.480 66 E N 1.325 121.454 120.200 -0.118 0.000 2.437 66 E HA 0.464 4.804 4.350 -0.016 0.000 0.263 66 E C 0.396 176.914 176.600 -0.137 0.000 1.030 66 E CA 0.991 57.321 56.400 -0.117 0.000 0.934 66 E CB 0.554 30.219 29.700 -0.058 0.000 0.943 66 E HN 1.246 nan 8.360 nan 0.000 0.444 67 G N 1.287 109.995 108.800 -0.154 0.000 2.337 67 G HA2 0.189 4.139 3.960 -0.016 0.000 0.298 67 G HA3 0.189 4.139 3.960 -0.016 0.000 0.298 67 G C -1.336 173.362 174.900 -0.336 0.000 1.335 67 G CA -1.076 43.840 45.100 -0.306 0.000 0.875 67 G HN 0.384 nan 8.290 nan 0.000 0.579 68 I N 0.718 121.032 120.570 -0.427 0.000 2.336 68 I HA 0.483 4.644 4.170 -0.016 0.000 0.292 68 I C -0.770 175.084 176.117 -0.437 0.000 0.991 68 I CA -0.604 60.518 61.300 -0.297 0.000 1.227 68 I CB 1.210 39.123 38.000 -0.145 0.000 1.366 68 I HN 0.405 nan 8.210 nan 0.000 0.466 69 Y N 4.938 124.988 120.300 -0.417 0.000 2.524 69 Y HA 0.482 5.022 4.550 -0.017 0.000 0.344 69 Y C -0.060 175.637 175.900 -0.338 0.000 1.012 69 Y CA -0.873 56.997 58.100 -0.384 0.000 1.068 69 Y CB 1.919 39.947 38.460 -0.721 0.000 1.249 69 Y HN 0.381 nan 8.280 nan 0.000 0.468 70 K N 1.881 122.231 120.400 -0.082 0.000 2.345 70 K HA 0.714 5.025 4.320 -0.016 0.000 0.255 70 K C -2.055 174.571 176.600 0.044 0.000 0.934 70 K CA -0.609 55.538 56.287 -0.233 0.000 0.801 70 K CB 1.497 33.431 32.500 -0.943 0.000 1.137 70 K HN 0.547 nan 8.250 nan 0.000 0.424 71 V N 4.031 124.004 119.914 0.099 0.000 2.334 71 V HA 0.250 4.360 4.120 -0.016 0.000 0.281 71 V C -0.439 175.673 176.094 0.030 0.000 1.016 71 V CA -0.700 61.662 62.300 0.103 0.000 0.832 71 V CB 1.180 33.090 31.823 0.145 0.000 0.999 71 V HN 0.829 nan 8.190 nan 0.000 0.439 72 E N 5.152 125.375 120.200 0.040 0.000 2.151 72 E HA 0.596 4.936 4.350 -0.016 0.000 0.275 72 E C -1.232 175.361 176.600 -0.012 0.000 0.936 72 E CA -0.597 55.783 56.400 -0.034 0.000 0.777 72 E CB 1.327 31.017 29.700 -0.016 0.000 1.108 72 E HN 0.652 nan 8.360 nan 0.000 0.401 73 I N 3.947 124.485 120.570 -0.054 0.000 2.362 73 I HA 0.166 4.327 4.170 -0.016 0.000 0.289 73 I C -0.604 175.509 176.117 -0.007 0.000 0.994 73 I CA -0.842 60.426 61.300 -0.053 0.000 1.158 73 I CB 1.605 39.530 38.000 -0.125 0.000 1.315 73 I HN 0.421 nan 8.210 nan 0.000 0.451 74 D N 5.267 125.684 120.400 0.029 0.000 2.608 74 D HA 0.017 4.647 4.640 -0.016 0.000 0.224 74 D C 1.644 177.980 176.300 0.061 0.000 1.123 74 D CA 0.109 54.154 54.000 0.076 0.000 1.030 74 D CB 0.536 41.393 40.800 0.096 0.000 1.093 74 D HN 0.645 nan 8.370 nan 0.000 0.497 75 T N -1.742 112.851 114.554 0.065 0.000 2.821 75 T HA -0.190 4.150 4.350 -0.016 0.000 0.267 75 T C 1.749 176.585 174.700 0.226 0.000 1.046 75 T CA 0.678 62.831 62.100 0.089 0.000 1.139 75 T CB 0.216 69.173 68.868 0.149 0.000 0.871 75 T HN 0.195 nan 8.240 nan 0.000 0.454 76 K N 1.024 121.554 120.400 0.217 0.000 2.026 76 K HA -0.089 4.221 4.320 -0.016 0.000 0.208 76 K C 2.583 179.293 176.600 0.183 0.000 1.048 76 K CA 1.574 57.994 56.287 0.222 0.000 0.929 76 K CB -0.343 32.229 32.500 0.121 0.000 0.713 76 K HN 0.357 nan 8.250 nan 0.000 0.439 77 S N 0.084 115.860 115.700 0.126 0.000 2.382 77 S HA -0.169 4.291 4.470 -0.016 0.000 0.228 77 S C 1.558 176.199 174.600 0.067 0.000 1.027 77 S CA 1.191 59.444 58.200 0.088 0.000 0.991 77 S CB -0.491 62.753 63.200 0.073 0.000 0.823 77 S HN 0.405 nan 8.310 nan 0.000 0.469 78 Y N 1.121 121.368 120.300 -0.088 0.000 2.053 78 Y HA -0.258 4.281 4.550 -0.017 0.000 0.277 78 Y C 1.920 177.700 175.900 -0.201 0.000 1.159 78 Y CA 1.506 59.468 58.100 -0.230 0.000 1.125 78 Y CB -0.700 37.490 38.460 -0.449 0.000 0.969 78 Y HN 0.294 nan 8.280 nan 0.000 0.492 79 W N 0.546 121.865 121.300 0.031 0.000 2.358 79 W HA -0.146 4.507 4.660 -0.013 0.000 0.303 79 W C 2.485 178.958 176.519 -0.076 0.000 1.208 79 W CA 1.345 58.660 57.345 -0.050 0.000 1.274 79 W CB -0.317 29.190 29.460 0.077 0.000 1.138 79 W HN -0.088 nan 8.180 nan 0.000 0.515 80 K N 0.194 120.702 120.400 0.180 0.000 2.103 80 K HA -0.172 4.139 4.320 -0.016 0.000 0.207 80 K C 2.207 178.823 176.600 0.027 0.000 1.048 80 K CA 1.554 57.898 56.287 0.095 0.000 0.930 80 K CB -0.551 31.996 32.500 0.078 0.000 0.716 80 K HN 0.131 nan 8.250 nan 0.000 0.444 81 A N 0.775 123.575 122.820 -0.034 0.000 2.067 81 A HA -0.070 4.240 4.320 -0.016 0.000 0.219 81 A C 1.829 179.359 177.584 -0.090 0.000 1.158 81 A CA 1.072 53.067 52.037 -0.070 0.000 0.661 81 A CB -0.334 18.604 19.000 -0.103 0.000 0.801 81 A HN 0.186 nan 8.150 nan 0.000 0.452 82 L N -1.279 119.876 121.223 -0.113 0.000 2.591 82 L HA 0.202 4.532 4.340 -0.016 0.000 0.228 82 L C 1.562 178.448 176.870 0.026 0.000 1.133 82 L CA 0.486 55.288 54.840 -0.065 0.000 0.880 82 L CB -0.108 41.896 42.059 -0.092 0.000 1.033 82 L HN 0.547 nan 8.230 nan 0.000 0.450 83 G N 1.172 109.995 108.800 0.039 0.000 2.147 83 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.244 83 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.244 83 G C 0.013 174.958 174.900 0.075 0.000 1.005 83 G CA -0.040 45.090 45.100 0.050 0.000 0.713 83 G HN 0.310 nan 8.290 nan 0.000 0.515 84 I N 0.738 121.381 120.570 0.123 0.000 2.433 84 I HA 0.454 4.615 4.170 -0.016 0.000 0.292 84 I C 0.550 176.731 176.117 0.108 0.000 1.001 84 I CA -0.759 60.613 61.300 0.121 0.000 1.119 84 I CB 2.084 40.192 38.000 0.179 0.000 1.289 84 I HN 0.093 nan 8.210 nan 0.000 0.438 85 S N 7.727 123.460 115.700 0.057 0.000 2.448 85 S HA 0.418 4.878 4.470 -0.016 0.000 0.279 85 S C -2.179 172.404 174.600 -0.027 0.000 1.195 85 S CA -1.109 57.119 58.200 0.046 0.000 1.051 85 S CB 0.220 63.457 63.200 0.061 0.000 0.948 85 S HN 0.360 nan 8.310 nan 0.000 0.493 86 P HA 0.328 nan 4.420 nan 0.000 0.285 86 P C 0.214 177.323 177.300 -0.319 0.000 1.285 86 P CA -0.736 62.237 63.100 -0.211 0.000 0.854 86 P CB 0.749 32.481 31.700 0.055 0.000 1.180 87 F N 0.475 119.984 119.950 -0.735 0.000 2.220 87 F HA 0.115 4.640 4.527 -0.004 0.000 0.290 87 F C 0.818 176.330 175.800 -0.480 0.000 1.080 87 F CA 0.843 58.345 58.000 -0.830 0.000 1.318 87 F CB -0.647 37.596 39.000 -1.261 0.000 1.063 87 F HN 0.277 nan 8.300 nan 0.000 0.498 88 H N 0.670 119.639 119.070 -0.169 0.000 2.562 88 H HA 0.161 4.706 4.556 -0.020 0.000 0.352 88 H C 1.221 176.440 175.328 -0.182 0.000 1.125 88 H CA -0.107 55.838 56.048 -0.173 0.000 1.379 88 H CB 0.726 30.569 29.762 0.134 0.000 1.464 88 H HN 0.052 nan 8.280 nan 0.000 0.563 89 E N 1.470 121.557 120.200 -0.187 0.000 2.106 89 E HA -0.076 4.264 4.350 -0.016 0.000 0.192 89 E C -0.030 176.464 176.600 -0.176 0.000 0.984 89 E CA 1.211 57.464 56.400 -0.246 0.000 0.806 89 E CB 0.045 29.485 29.700 -0.433 0.000 0.750 89 E HN 0.794 nan 8.360 nan 0.000 0.458 90 H N -3.315 115.788 119.070 0.054 0.000 2.876 90 H HA 0.642 5.188 4.556 -0.016 0.000 0.284 90 H C -1.402 173.868 175.328 -0.096 0.000 1.445 90 H CA -0.709 55.335 56.048 -0.005 0.000 1.141 90 H CB 0.613 30.360 29.762 -0.025 0.000 1.816 90 H HN -0.023 nan 8.280 nan 0.000 0.511 91 A N 0.703 123.503 122.820 -0.033 0.000 2.318 91 A HA 0.695 5.005 4.320 -0.016 0.000 0.317 91 A C -1.129 176.376 177.584 -0.133 0.000 1.159 91 A CA -0.785 51.015 52.037 -0.395 0.000 0.799 91 A CB 0.648 19.006 19.000 -1.070 0.000 1.194 91 A HN 0.653 nan 8.150 nan 0.000 0.479 92 E N 1.197 121.384 120.200 -0.021 0.000 2.234 92 E HA 0.580 4.921 4.350 -0.016 0.000 0.266 92 E C -1.176 175.450 176.600 0.044 0.000 0.877 92 E CA -0.873 55.513 56.400 -0.022 0.000 0.758 92 E CB 1.567 31.227 29.700 -0.067 0.000 1.170 92 E HN 0.186 nan 8.360 nan 0.000 0.415 93 V N 2.766 122.716 119.914 0.059 0.000 2.378 93 V HA 0.505 4.616 4.120 -0.016 0.000 0.288 93 V C -0.735 175.499 176.094 0.234 0.000 1.016 93 V CA -0.844 61.545 62.300 0.149 0.000 0.840 93 V CB 1.569 33.470 31.823 0.130 0.000 0.994 93 V HN 0.612 nan 8.190 nan 0.000 0.431 94 V N 6.781 126.843 119.914 0.246 0.000 2.487 94 V HA 0.728 4.838 4.120 -0.016 0.000 0.298 94 V C -0.564 175.730 176.094 0.334 0.000 1.028 94 V CA -0.533 61.895 62.300 0.212 0.000 0.860 94 V CB 1.346 33.250 31.823 0.135 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 1.212 121.247 119.950 0.142 0.000 2.686 95 F HA 0.780 5.297 4.527 -0.017 0.000 0.311 95 F C -0.545 175.338 175.800 0.138 0.000 1.128 95 F CA -0.862 57.216 58.000 0.129 0.000 0.946 95 F CB 1.631 40.701 39.000 0.116 0.000 1.336 95 F HN 0.208 nan 8.300 nan 0.000 0.457 96 T N 2.155 116.855 114.554 0.244 0.000 2.749 96 T HA 0.686 5.026 4.350 -0.016 0.000 0.287 96 T C -0.104 174.725 174.700 0.215 0.000 0.970 96 T CA -0.243 61.919 62.100 0.103 0.000 0.980 96 T CB 1.022 69.944 68.868 0.090 0.000 0.924 96 T HN 0.901 nan 8.240 nan 0.000 0.456 97 A N 4.710 127.545 122.820 0.025 0.000 2.409 97 A HA 0.494 4.804 4.320 -0.016 0.000 0.267 97 A C 0.255 177.869 177.584 0.051 0.000 1.127 97 A CA -0.529 51.471 52.037 -0.061 0.000 0.795 97 A CB 0.110 18.725 19.000 -0.642 0.000 1.061 97 A HN 0.784 nan 8.150 nan 0.000 0.502 98 N N 2.176 121.007 118.700 0.219 0.000 2.399 98 N HA 0.154 4.884 4.740 -0.016 0.000 0.284 98 N C -0.719 174.888 175.510 0.161 0.000 1.025 98 N CA -0.500 52.643 53.050 0.154 0.000 0.885 98 N CB 2.017 40.597 38.487 0.155 0.000 1.339 98 N HN 0.574 nan 8.380 nan 0.000 0.487 99 D N 0.263 120.720 120.400 0.096 0.000 2.264 99 D HA -0.089 4.542 4.640 -0.016 0.000 0.208 99 D C 1.404 177.747 176.300 0.071 0.000 0.966 99 D CA 1.279 55.333 54.000 0.089 0.000 0.864 99 D CB 0.236 41.071 40.800 0.058 0.000 0.933 99 D HN 0.497 nan 8.370 nan 0.000 0.499 100 S N -0.804 114.933 115.700 0.060 0.000 2.593 100 S HA 0.241 4.701 4.470 -0.016 0.000 0.217 100 S C 1.164 175.786 174.600 0.036 0.000 0.966 100 S CA -0.239 57.987 58.200 0.042 0.000 0.914 100 S CB 0.372 63.592 63.200 0.034 0.000 0.776 100 S HN 0.148 nan 8.310 nan 0.000 0.523 101 G N 1.999 110.828 108.800 0.048 0.000 2.522 101 G HA2 0.575 4.525 3.960 -0.016 0.000 0.304 101 G HA3 0.575 4.525 3.960 -0.016 0.000 0.304 101 G C -2.939 171.942 174.900 -0.032 0.000 1.210 101 G CA -1.988 43.119 45.100 0.011 0.000 0.960 101 G HN 0.125 nan 8.290 nan 0.000 0.497 102 P HA 0.066 nan 4.420 nan 0.000 0.269 102 P C 0.603 177.787 177.300 -0.193 0.000 1.211 102 P CA -0.183 62.842 63.100 -0.125 0.000 0.781 102 P CB 0.599 32.213 31.700 -0.143 0.000 0.877 103 R N 1.109 121.544 120.500 -0.109 0.000 2.210 103 R HA 0.095 4.425 4.340 -0.016 0.000 0.203 103 R C 0.438 176.731 176.300 -0.012 0.000 1.010 103 R CA 0.758 56.852 56.100 -0.010 0.000 1.008 103 R CB -0.132 30.192 30.300 0.039 0.000 0.923 103 R HN 0.510 nan 8.270 nan 0.000 0.469 104 R N 0.539 120.949 120.500 -0.150 0.000 2.494 104 R HA 0.367 4.698 4.340 -0.016 0.000 0.305 104 R C -1.313 174.868 176.300 -0.197 0.000 0.959 104 R CA -0.582 55.478 56.100 -0.067 0.000 0.864 104 R CB 1.476 31.752 30.300 -0.041 0.000 1.159 104 R HN -0.082 nan 8.270 nan 0.000 0.446 105 Y N 0.586 120.853 120.300 -0.055 0.000 2.328 105 Y HA 0.315 4.855 4.550 -0.017 0.000 0.336 105 Y C 0.226 176.029 175.900 -0.162 0.000 0.960 105 Y CA -0.686 57.351 58.100 -0.106 0.000 1.134 105 Y CB 2.326 40.722 38.460 -0.107 0.000 1.166 105 Y HN 0.405 nan 8.280 nan 0.000 0.464 106 T N 5.292 119.825 114.554 -0.035 0.000 2.771 106 T HA 0.493 4.833 4.350 -0.016 0.000 0.281 106 T C -0.409 174.228 174.700 -0.105 0.000 0.982 106 T CA -0.519 61.531 62.100 -0.084 0.000 0.978 106 T CB 0.440 69.258 68.868 -0.082 0.000 0.930 106 T HN 0.268 nan 8.240 nan 0.000 0.447 107 I N 3.450 123.942 120.570 -0.130 0.000 2.328 107 I HA 0.539 4.699 4.170 -0.016 0.000 0.287 107 I C 0.379 176.438 176.117 -0.097 0.000 1.012 107 I CA -0.895 60.324 61.300 -0.135 0.000 1.195 107 I CB 0.527 38.433 38.000 -0.157 0.000 1.350 107 I HN 0.644 nan 8.210 nan 0.000 0.464 108 A N 5.653 128.431 122.820 -0.070 0.000 2.330 108 A HA 0.918 5.229 4.320 -0.016 0.000 0.327 108 A C -0.366 177.203 177.584 -0.025 0.000 1.155 108 A CA -0.518 51.487 52.037 -0.052 0.000 0.803 108 A CB 1.436 20.412 19.000 -0.040 0.000 1.208 108 A HN 0.789 nan 8.150 nan 0.000 0.477 109 A N 1.600 124.401 122.820 -0.031 0.000 2.356 109 A HA 0.663 4.974 4.320 -0.016 0.000 0.310 109 A C -1.274 176.316 177.584 0.011 0.000 1.075 109 A CA -0.423 51.615 52.037 0.002 0.000 0.746 109 A CB 1.095 20.066 19.000 -0.049 0.000 1.221 109 A HN 1.476 nan 8.150 nan 0.000 0.443 110 L N 3.535 124.804 121.223 0.077 0.000 2.298 110 L HA 0.628 4.959 4.340 -0.016 0.000 0.284 110 L C -1.154 175.826 176.870 0.185 0.000 1.013 110 L CA -0.224 54.673 54.840 0.096 0.000 0.824 110 L CB 0.799 42.913 42.059 0.091 0.000 1.221 110 L HN 0.609 nan 8.230 nan 0.000 0.418 111 L N 4.500 125.844 121.223 0.202 0.000 2.295 111 L HA 0.653 4.983 4.340 -0.016 0.000 0.285 111 L C -0.001 177.226 176.870 0.594 0.000 1.035 111 L CA -0.336 54.739 54.840 0.391 0.000 0.806 111 L CB 1.520 43.746 42.059 0.279 0.000 1.214 111 L HN 0.620 nan 8.230 nan 0.000 0.426 112 S N 2.307 118.333 115.700 0.543 0.000 2.634 112 S HA 0.453 4.914 4.470 -0.016 0.000 0.296 112 S C -2.008 172.583 174.600 -0.014 0.000 1.104 112 S CA -1.061 57.320 58.200 0.302 0.000 0.920 112 S CB 2.359 65.661 63.200 0.170 0.000 1.111 112 S HN 0.355 nan 8.310 nan 0.000 0.493 113 P HA -0.083 nan 4.420 nan 0.000 0.216 113 P C 0.127 177.308 177.300 -0.198 0.000 1.153 113 P CA 1.461 64.113 63.100 -0.746 0.000 0.858 113 P CB 0.041 31.414 31.700 -0.544 0.000 0.789 114 Y N -1.378 118.873 120.300 -0.081 0.000 2.636 114 Y HA 0.325 4.865 4.550 -0.018 0.000 0.260 114 Y C 0.768 176.735 175.900 0.111 0.000 1.177 114 Y CA -0.179 57.902 58.100 -0.032 0.000 1.209 114 Y CB 0.180 38.516 38.460 -0.207 0.000 1.166 114 Y HN -0.087 nan 8.280 nan 0.000 0.531 115 S N -0.416 115.500 115.700 0.360 0.000 2.547 115 S HA 0.701 5.162 4.470 -0.016 0.000 0.270 115 S C -1.440 173.336 174.600 0.293 0.000 1.150 115 S CA -0.691 57.669 58.200 0.267 0.000 0.850 115 S CB 1.322 64.592 63.200 0.118 0.000 1.118 115 S HN 0.209 nan 8.310 nan 0.000 0.461 116 Y N -1.103 119.255 120.300 0.097 0.000 2.609 116 Y HA 0.868 5.414 4.550 -0.007 0.000 0.336 116 Y C -0.919 175.001 175.900 0.035 0.000 1.129 116 Y CA -0.993 57.144 58.100 0.061 0.000 1.040 116 Y CB 1.117 39.589 38.460 0.018 0.000 1.310 116 Y HN 0.677 nan 8.280 nan 0.000 0.460 117 S N 0.939 116.765 115.700 0.209 0.000 2.536 117 S HA 0.761 5.222 4.470 -0.016 0.000 0.298 117 S C -1.033 173.679 174.600 0.187 0.000 1.083 117 S CA -0.748 57.524 58.200 0.119 0.000 0.995 117 S CB 1.926 65.167 63.200 0.069 0.000 1.058 117 S HN 0.827 nan 8.310 nan 0.000 0.488 118 T N 1.012 115.650 114.554 0.140 0.000 2.912 118 T HA 0.699 5.040 4.350 -0.016 0.000 0.299 118 T C -1.071 173.662 174.700 0.055 0.000 1.052 118 T CA -0.280 61.886 62.100 0.110 0.000 0.996 118 T CB 1.826 70.782 68.868 0.147 0.000 1.070 118 T HN 0.558 nan 8.240 nan 0.000 0.465 119 T N 1.627 116.194 114.554 0.021 0.000 2.896 119 T HA 0.793 5.133 4.350 -0.016 0.000 0.297 119 T C -1.438 173.242 174.700 -0.032 0.000 1.108 119 T CA -0.331 61.769 62.100 0.001 0.000 1.004 119 T CB 1.356 70.224 68.868 0.001 0.000 1.159 119 T HN 0.932 nan 8.240 nan 0.000 0.499 120 A N 2.137 124.932 122.820 -0.042 0.000 2.342 120 A HA 0.764 5.074 4.320 -0.016 0.000 0.323 120 A C -1.049 176.500 177.584 -0.058 0.000 1.125 120 A CA -0.525 51.468 52.037 -0.074 0.000 0.785 120 A CB 1.244 20.193 19.000 -0.085 0.000 1.221 120 A HN 0.692 nan 8.150 nan 0.000 0.463 121 V N 3.307 123.179 119.914 -0.070 0.000 2.376 121 V HA 0.413 4.523 4.120 -0.016 0.000 0.287 121 V C -0.601 175.430 176.094 -0.105 0.000 1.015 121 V CA -0.437 61.821 62.300 -0.070 0.000 0.834 121 V CB 1.268 33.057 31.823 -0.057 0.000 1.001 121 V HN 0.628 nan 8.190 nan 0.000 0.428 122 V N 4.525 124.360 119.914 -0.131 0.000 2.350 122 V HA 0.693 4.803 4.120 -0.016 0.000 0.285 122 V C 0.229 176.210 176.094 -0.189 0.000 1.014 122 V CA -0.306 61.850 62.300 -0.241 0.000 0.831 122 V CB 1.683 33.318 31.823 -0.313 0.000 1.000 122 V HN 0.979 nan 8.190 nan 0.000 0.433 123 T N 1.081 115.524 114.554 -0.184 0.000 2.906 123 T HA 0.611 4.951 4.350 -0.016 0.000 0.295 123 T C -0.518 174.119 174.700 -0.105 0.000 1.075 123 T CA -0.853 61.177 62.100 -0.115 0.000 1.005 123 T CB 2.428 71.251 68.868 -0.076 0.000 1.136 123 T HN 0.359 nan 8.240 nan 0.000 0.498 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 124 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667