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 1l1o_1_D DATA FIRST_RESID 3 DATA SEQUENCE DMMDLPRSRI NAGMLAQFID KPVCFVGRLE KIHPTGKMFI LSDGEGKNGT DATA SEQUENCE IELMEPLDEE ISGIVEVVGR VTAKATILCT SYVQFKEDSH PFDLGLYNEA DATA SEQUENCE VKIIHDFPQF YPLGI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.310 176.300 0.016 0.000 2.045 3 D CA 0.000 54.008 54.000 0.013 0.000 0.868 3 D CB 0.000 40.806 40.800 0.010 0.000 0.688 4 M N 1.752 121.363 119.600 0.019 0.000 3.727 4 M HA -0.189 4.288 4.480 -0.005 0.000 0.288 4 M C 1.714 178.027 176.300 0.023 0.000 1.034 4 M CA 1.993 57.308 55.300 0.024 0.000 1.049 4 M CB -1.114 31.502 32.600 0.026 0.000 1.203 4 M HN 0.728 nan 8.290 nan 0.000 0.618 5 M N -0.393 119.219 119.600 0.020 0.000 2.699 5 M HA -0.182 4.295 4.480 -0.005 0.000 0.253 5 M C 0.560 176.869 176.300 0.015 0.000 1.062 5 M CA 1.148 56.459 55.300 0.018 0.000 1.050 5 M CB -1.609 30.999 32.600 0.013 0.000 1.380 5 M HN 0.277 nan 8.290 nan 0.000 0.520 6 D N -0.340 120.069 120.400 0.015 0.000 2.513 6 D HA 0.338 4.975 4.640 -0.005 0.000 0.222 6 D C 0.114 176.422 176.300 0.014 0.000 1.210 6 D CA 0.070 54.077 54.000 0.012 0.000 0.825 6 D CB 1.303 42.108 40.800 0.009 0.000 1.037 6 D HN 0.280 nan 8.370 nan 0.000 0.506 7 L N 1.192 122.426 121.223 0.019 0.000 2.330 7 L HA 0.417 4.754 4.340 -0.005 0.000 0.271 7 L C -2.348 174.537 176.870 0.025 0.000 1.013 7 L CA -1.975 52.879 54.840 0.023 0.000 0.816 7 L CB 2.015 44.090 42.059 0.027 0.000 1.287 7 L HN -0.314 nan 8.230 nan 0.000 0.435 8 P HA 0.235 nan 4.420 nan 0.000 0.276 8 P C -1.313 176.008 177.300 0.034 0.000 1.235 8 P CA -0.288 62.828 63.100 0.028 0.000 0.772 8 P CB 0.520 32.238 31.700 0.029 0.000 0.871 9 R N 1.852 122.373 120.500 0.034 0.000 2.295 9 R HA 0.429 4.766 4.340 -0.005 0.000 0.324 9 R C -0.124 176.182 176.300 0.010 0.000 0.968 9 R CA -0.347 55.767 56.100 0.025 0.000 0.837 9 R CB 0.941 31.265 30.300 0.040 0.000 1.133 9 R HN 0.402 nan 8.270 nan 0.000 0.450 10 S N 2.477 118.137 115.700 -0.065 0.000 2.548 10 S HA 0.221 4.688 4.470 -0.005 0.000 0.277 10 S C 0.130 174.675 174.600 -0.091 0.000 1.315 10 S CA -0.483 57.646 58.200 -0.119 0.000 1.050 10 S CB 0.771 63.768 63.200 -0.337 0.000 0.918 10 S HN 0.394 nan 8.310 nan 0.000 0.497 11 R N 2.402 122.911 120.500 0.016 0.000 2.248 11 R HA 0.441 4.778 4.340 -0.005 0.000 0.328 11 R C 0.116 176.498 176.300 0.136 0.000 1.067 11 R CA -0.032 56.119 56.100 0.085 0.000 0.924 11 R CB -0.070 30.286 30.300 0.092 0.000 1.013 11 R HN 0.649 nan 8.270 nan 0.000 0.454 12 I N -0.279 120.325 120.570 0.058 0.000 3.145 12 I HA 0.589 4.756 4.170 -0.005 0.000 0.313 12 I C -1.031 175.083 176.117 -0.005 0.000 1.122 12 I CA -1.470 59.852 61.300 0.037 0.000 0.987 12 I CB 2.478 40.488 38.000 0.018 0.000 1.236 12 I HN 0.397 nan 8.210 nan 0.000 0.453 13 N N 1.998 120.708 118.700 0.018 0.000 2.457 13 N HA 0.598 5.335 4.740 -0.005 0.000 0.290 13 N C 0.560 176.237 175.510 0.278 0.000 1.232 13 N CA -0.346 52.693 53.050 -0.018 0.000 0.852 13 N CB 1.253 39.718 38.487 -0.038 0.000 1.313 13 N HN 0.841 nan 8.380 nan 0.000 0.522 14 A N 0.360 123.455 122.820 0.457 0.000 1.896 14 A HA -0.115 4.203 4.320 -0.005 0.000 0.220 14 A C 1.840 179.541 177.584 0.194 0.000 1.206 14 A CA 2.255 54.529 52.037 0.394 0.000 0.647 14 A CB -1.855 17.326 19.000 0.301 0.000 0.828 14 A HN 0.863 nan 8.150 nan 0.000 0.455 15 G N -2.044 106.834 108.800 0.129 0.000 2.916 15 G HA2 0.089 4.046 3.960 -0.005 0.000 0.205 15 G HA3 0.089 4.046 3.960 -0.005 0.000 0.205 15 G C 1.160 176.102 174.900 0.070 0.000 1.163 15 G CA 0.833 45.978 45.100 0.076 0.000 0.821 15 G HN 0.505 nan 8.290 nan 0.000 0.515 16 M N -0.880 118.795 119.600 0.124 0.000 2.653 16 M HA 0.295 4.772 4.480 -0.005 0.000 0.259 16 M C 2.178 178.610 176.300 0.221 0.000 1.244 16 M CA 0.036 55.428 55.300 0.153 0.000 1.163 16 M CB 0.133 32.853 32.600 0.199 0.000 1.309 16 M HN 0.145 nan 8.290 nan 0.000 0.509 17 L N 0.396 121.751 121.223 0.220 0.000 2.095 17 L HA -0.362 3.975 4.340 -0.005 0.000 0.229 17 L C 2.601 179.545 176.870 0.124 0.000 1.097 17 L CA 1.944 56.893 54.840 0.182 0.000 0.813 17 L CB -1.319 40.795 42.059 0.092 0.000 0.907 17 L HN 0.387 nan 8.230 nan 0.000 0.445 18 A N -0.934 121.920 122.820 0.057 0.000 1.986 18 A HA -0.263 4.054 4.320 -0.005 0.000 0.220 18 A C 2.094 179.651 177.584 -0.045 0.000 1.171 18 A CA 2.066 54.107 52.037 0.006 0.000 0.640 18 A CB -0.426 18.568 19.000 -0.010 0.000 0.811 18 A HN 0.531 nan 8.150 nan 0.000 0.451 19 Q N -2.082 117.651 119.800 -0.112 0.000 2.360 19 Q HA 0.293 4.630 4.340 -0.005 0.000 0.202 19 Q C -0.030 175.645 176.000 -0.542 0.000 0.915 19 Q CA 0.404 56.018 55.803 -0.314 0.000 0.943 19 Q CB -0.012 28.480 28.738 -0.410 0.000 1.064 19 Q HN 0.709 nan 8.270 nan 0.000 0.511 20 F N 0.252 120.215 119.950 0.021 0.000 2.850 20 F HA 0.277 4.803 4.527 -0.002 0.000 0.329 20 F C -0.480 175.337 175.800 0.028 0.000 1.182 20 F CA -1.166 56.856 58.000 0.037 0.000 1.270 20 F CB 0.524 39.559 39.000 0.059 0.000 0.979 20 F HN -0.088 nan 8.300 nan 0.000 0.506 21 I N -0.171 120.453 120.570 0.090 0.000 2.664 21 I HA 0.089 4.257 4.170 -0.005 0.000 0.284 21 I C 0.817 176.978 176.117 0.073 0.000 1.154 21 I CA -0.246 61.093 61.300 0.065 0.000 1.402 21 I CB -0.732 37.279 38.000 0.018 0.000 1.395 21 I HN 0.261 nan 8.210 nan 0.000 0.545 22 D N 1.823 122.268 120.400 0.075 0.000 2.876 22 D HA -0.181 4.456 4.640 -0.005 0.000 0.196 22 D C 0.029 176.383 176.300 0.089 0.000 1.014 22 D CA 1.260 55.299 54.000 0.065 0.000 1.012 22 D CB -0.232 40.595 40.800 0.045 0.000 1.080 22 D HN 0.588 nan 8.370 nan 0.000 0.438 23 K N 0.500 120.986 120.400 0.143 0.000 2.106 23 K HA 0.542 4.859 4.320 -0.005 0.000 0.246 23 K C -2.401 174.267 176.600 0.113 0.000 0.987 23 K CA -1.514 54.873 56.287 0.165 0.000 0.904 23 K CB 0.583 33.278 32.500 0.326 0.000 1.071 23 K HN 0.122 nan 8.250 nan 0.000 0.453 24 P HA 0.176 nan 4.420 nan 0.000 0.293 24 P C -0.498 176.807 177.300 0.008 0.000 1.300 24 P CA -0.458 62.669 63.100 0.045 0.000 0.792 24 P CB 1.125 32.852 31.700 0.044 0.000 0.925 25 V N 1.402 121.320 119.914 0.006 0.000 3.167 25 V HA 0.724 4.841 4.120 -0.005 0.000 0.310 25 V C -1.124 174.999 176.094 0.049 0.000 1.207 25 V CA -1.030 61.254 62.300 -0.027 0.000 1.059 25 V CB 1.929 33.726 31.823 -0.043 0.000 1.079 25 V HN 0.711 nan 8.190 nan 0.000 0.446 26 C N 2.376 121.719 119.300 0.072 0.000 2.381 26 C HA 0.778 5.235 4.460 -0.005 0.000 0.328 26 C C -0.994 174.117 174.990 0.201 0.000 1.190 26 C CA -0.547 58.553 59.018 0.136 0.000 1.369 26 C CB -0.134 27.681 27.740 0.126 0.000 2.029 26 C HN 0.916 nan 8.230 nan 0.000 0.448 27 F N 6.605 126.593 119.950 0.063 0.000 2.427 27 F HA 0.681 5.204 4.527 -0.005 0.000 0.348 27 F C -0.345 175.477 175.800 0.037 0.000 1.125 27 F CA -0.395 57.646 58.000 0.068 0.000 0.989 27 F CB 1.362 40.390 39.000 0.046 0.000 1.165 27 F HN 0.460 nan 8.300 nan 0.000 0.442 28 V N 5.345 125.087 119.914 -0.285 0.000 2.532 28 V HA 0.962 5.079 4.120 -0.005 0.000 0.295 28 V C 0.277 176.128 176.094 -0.406 0.000 1.041 28 V CA -0.153 61.923 62.300 -0.374 0.000 0.926 28 V CB 0.850 32.198 31.823 -0.791 0.000 0.992 28 V HN 1.014 nan 8.190 nan 0.000 0.457 29 G N 3.180 111.864 108.800 -0.193 0.000 2.430 29 G HA2 0.494 4.451 3.960 -0.005 0.000 0.300 29 G HA3 0.494 4.451 3.960 -0.005 0.000 0.300 29 G C -1.671 173.233 174.900 0.007 0.000 1.330 29 G CA -0.995 44.084 45.100 -0.035 0.000 0.813 29 G HN 0.675 nan 8.290 nan 0.000 0.487 30 R N -0.519 120.019 120.500 0.063 0.000 2.474 30 R HA 0.606 4.943 4.340 -0.005 0.000 0.295 30 R C -0.666 175.667 176.300 0.056 0.000 0.980 30 R CA -0.770 55.352 56.100 0.037 0.000 0.934 30 R CB 1.289 31.610 30.300 0.035 0.000 1.101 30 R HN 0.474 nan 8.270 nan 0.000 0.469 31 L N 4.681 125.902 121.223 -0.003 0.000 2.407 31 L HA 0.124 4.462 4.340 -0.005 0.000 0.282 31 L C 0.237 177.111 176.870 0.005 0.000 1.110 31 L CA 0.637 55.463 54.840 -0.024 0.000 0.863 31 L CB 0.560 42.533 42.059 -0.143 0.000 1.207 31 L HN 0.757 nan 8.230 nan 0.000 0.454 32 E N 3.943 124.173 120.200 0.050 0.000 2.275 32 E HA 0.214 4.561 4.350 -0.005 0.000 0.239 32 E C -0.102 176.522 176.600 0.041 0.000 0.897 32 E CA 0.167 56.594 56.400 0.044 0.000 1.044 32 E CB 0.029 29.764 29.700 0.060 0.000 1.416 32 E HN 0.499 nan 8.360 nan 0.000 0.513 33 K N 0.925 121.361 120.400 0.061 0.000 2.118 33 K HA 0.458 4.775 4.320 -0.005 0.000 0.267 33 K C -0.143 176.521 176.600 0.107 0.000 0.991 33 K CA -0.342 55.978 56.287 0.056 0.000 0.916 33 K CB 1.758 34.282 32.500 0.039 0.000 1.041 33 K HN 0.169 nan 8.250 nan 0.000 0.455 34 I N 3.153 123.778 120.570 0.091 0.000 2.796 34 I HA 0.044 4.211 4.170 -0.005 0.000 0.279 34 I C -0.105 176.104 176.117 0.153 0.000 1.289 34 I CA -0.540 60.843 61.300 0.139 0.000 1.021 34 I CB 0.079 38.106 38.000 0.044 0.000 1.414 34 I HN 0.672 nan 8.210 nan 0.000 0.562 35 H N 7.185 126.297 119.070 0.070 0.000 3.183 35 H HA -0.081 4.472 4.556 -0.005 0.000 0.306 35 H C -1.581 173.770 175.328 0.039 0.000 0.976 35 H CA 0.415 56.489 56.048 0.044 0.000 1.315 35 H CB 0.888 30.672 29.762 0.037 0.000 1.197 35 H HN 0.418 nan 8.280 nan 0.000 0.592 36 P HA -0.122 nan 4.420 nan 0.000 0.221 36 P C 1.102 178.556 177.300 0.258 0.000 1.150 36 P CA 1.939 65.183 63.100 0.240 0.000 0.800 36 P CB -0.015 31.747 31.700 0.104 0.000 0.787 37 T N -4.334 110.430 114.554 0.349 0.000 3.035 37 T HA 0.141 4.488 4.350 -0.005 0.000 0.268 37 T C 1.822 176.543 174.700 0.035 0.000 1.109 37 T CA 1.010 63.138 62.100 0.046 0.000 1.119 37 T CB -1.216 67.529 68.868 -0.204 0.000 0.900 37 T HN 0.260 nan 8.240 nan 0.000 0.503 38 G N 2.435 111.291 108.800 0.094 0.000 2.245 38 G HA2 -0.421 3.536 3.960 -0.005 0.000 0.264 38 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.264 38 G C 0.865 175.812 174.900 0.078 0.000 0.985 38 G CA 0.814 45.969 45.100 0.093 0.000 0.625 38 G HN 0.808 nan 8.290 nan 0.000 0.536 39 K N -0.741 119.652 120.400 -0.012 0.000 2.432 39 K HA 0.392 4.710 4.320 -0.005 0.000 0.196 39 K C 1.123 177.700 176.600 -0.037 0.000 1.038 39 K CA 1.041 57.309 56.287 -0.032 0.000 0.986 39 K CB 0.292 32.730 32.500 -0.104 0.000 0.782 39 K HN 0.473 nan 8.250 nan 0.000 0.485 40 M N 1.115 120.702 119.600 -0.022 0.000 2.484 40 M HA 0.415 4.892 4.480 -0.005 0.000 0.289 40 M C -1.967 174.402 176.300 0.115 0.000 1.206 40 M CA -1.180 54.094 55.300 -0.043 0.000 0.892 40 M CB 1.941 34.491 32.600 -0.083 0.000 1.712 40 M HN 0.139 nan 8.290 nan 0.000 0.462 41 F N 2.319 122.265 119.950 -0.007 0.000 2.662 41 F HA 0.807 5.331 4.527 -0.004 0.000 0.312 41 F C -1.986 173.792 175.800 -0.036 0.000 1.113 41 F CA -1.205 56.787 58.000 -0.013 0.000 0.951 41 F CB 1.072 40.045 39.000 -0.045 0.000 1.344 41 F HN 0.462 nan 8.300 nan 0.000 0.462 42 I N 3.028 123.756 120.570 0.263 0.000 2.433 42 I HA 0.497 4.664 4.170 -0.005 0.000 0.292 42 I C -1.072 175.188 176.117 0.239 0.000 1.001 42 I CA -0.827 60.552 61.300 0.132 0.000 1.119 42 I CB 1.969 40.012 38.000 0.072 0.000 1.289 42 I HN 0.502 nan 8.210 nan 0.000 0.438 43 L N 5.125 126.457 121.223 0.181 0.000 2.365 43 L HA 0.455 4.792 4.340 -0.005 0.000 0.273 43 L C -0.093 176.940 176.870 0.271 0.000 1.000 43 L CA -0.582 54.416 54.840 0.263 0.000 0.819 43 L CB 2.240 44.541 42.059 0.403 0.000 1.284 43 L HN 0.611 nan 8.230 nan 0.000 0.418 44 S N -0.534 115.298 115.700 0.220 0.000 2.480 44 S HA 0.446 4.913 4.470 -0.005 0.000 0.286 44 S C -0.520 174.193 174.600 0.189 0.000 1.180 44 S CA -1.027 57.287 58.200 0.191 0.000 1.075 44 S CB 1.580 64.846 63.200 0.109 0.000 0.996 44 S HN 0.627 nan 8.310 nan 0.000 0.487 45 D N 1.994 122.508 120.400 0.191 0.000 2.376 45 D HA 0.303 4.940 4.640 -0.005 0.000 0.268 45 D C 1.404 177.724 176.300 0.033 0.000 1.252 45 D CA -0.275 53.751 54.000 0.043 0.000 1.041 45 D CB -0.515 40.274 40.800 -0.019 0.000 1.109 45 D HN 0.552 nan 8.370 nan 0.000 0.552 46 G N -1.749 107.062 108.800 0.019 0.000 2.848 46 G HA2 -0.077 3.880 3.960 -0.005 0.000 0.208 46 G HA3 -0.077 3.880 3.960 -0.005 0.000 0.208 46 G C 0.765 175.673 174.900 0.014 0.000 1.152 46 G CA -0.064 45.051 45.100 0.025 0.000 0.789 46 G HN 0.544 nan 8.290 nan 0.000 0.531 47 E N -0.601 119.611 120.200 0.020 0.000 2.501 47 E HA 0.295 4.643 4.350 -0.005 0.000 0.200 47 E C 1.747 178.365 176.600 0.029 0.000 1.016 47 E CA 0.136 56.548 56.400 0.019 0.000 0.921 47 E CB 0.429 30.141 29.700 0.019 0.000 1.034 47 E HN 0.300 nan 8.360 nan 0.000 0.468 48 G N 1.960 110.783 108.800 0.038 0.000 2.304 48 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.252 48 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.252 48 G C 0.471 175.407 174.900 0.061 0.000 1.014 48 G CA 0.245 45.371 45.100 0.044 0.000 0.619 48 G HN 0.186 nan 8.290 nan 0.000 0.525 49 K N 1.089 121.532 120.400 0.072 0.000 2.319 49 K HA 0.254 4.571 4.320 -0.005 0.000 0.265 49 K C 0.212 176.895 176.600 0.138 0.000 1.000 49 K CA 0.148 56.488 56.287 0.089 0.000 0.943 49 K CB 0.235 32.787 32.500 0.086 0.000 0.950 49 K HN 0.496 nan 8.250 nan 0.000 0.485 50 N N -0.375 118.394 118.700 0.114 0.000 2.370 50 N HA 0.391 5.128 4.740 -0.005 0.000 0.303 50 N C -0.684 174.858 175.510 0.054 0.000 1.103 50 N CA -0.757 52.359 53.050 0.110 0.000 0.848 50 N CB 1.864 40.384 38.487 0.056 0.000 1.235 50 N HN 0.566 nan 8.380 nan 0.000 0.496 51 G N 0.009 108.774 108.800 -0.058 0.000 2.566 51 G HA2 0.405 4.362 3.960 -0.005 0.000 0.311 51 G HA3 0.405 4.362 3.960 -0.005 0.000 0.311 51 G C -0.882 173.810 174.900 -0.348 0.000 1.322 51 G CA -0.363 44.530 45.100 -0.346 0.000 0.969 51 G HN 0.339 nan 8.290 nan 0.000 0.490 52 T N 2.935 117.314 114.554 -0.293 0.000 2.744 52 T HA 0.433 4.780 4.350 -0.005 0.000 0.291 52 T C 0.179 174.650 174.700 -0.382 0.000 0.957 52 T CA -0.392 61.544 62.100 -0.273 0.000 1.002 52 T CB 1.140 69.905 68.868 -0.171 0.000 0.919 52 T HN 0.239 nan 8.240 nan 0.000 0.468 53 I N 3.341 123.573 120.570 -0.563 0.000 2.336 53 I HA 0.334 4.501 4.170 -0.005 0.000 0.292 53 I C 0.486 176.250 176.117 -0.588 0.000 0.991 53 I CA -0.891 59.983 61.300 -0.710 0.000 1.227 53 I CB 0.945 38.186 38.000 -1.265 0.000 1.366 53 I HN 0.674 nan 8.210 nan 0.000 0.466 54 E N 5.571 125.569 120.200 -0.336 0.000 2.158 54 E HA 0.489 4.836 4.350 -0.005 0.000 0.271 54 E C -1.117 175.412 176.600 -0.119 0.000 0.911 54 E CA -0.961 55.318 56.400 -0.202 0.000 0.767 54 E CB 2.362 31.980 29.700 -0.136 0.000 1.120 54 E HN 0.210 nan 8.360 nan 0.000 0.405 55 L N 2.777 123.963 121.223 -0.061 0.000 2.334 55 L HA 0.197 4.534 4.340 -0.005 0.000 0.277 55 L C 1.014 177.888 176.870 0.007 0.000 1.075 55 L CA -0.112 54.741 54.840 0.022 0.000 0.804 55 L CB 0.974 43.088 42.059 0.093 0.000 1.174 55 L HN 0.674 nan 8.230 nan 0.000 0.438 56 M N 0.700 120.312 119.600 0.020 0.000 2.447 56 M HA 0.161 4.638 4.480 -0.005 0.000 0.264 56 M C 0.015 176.322 176.300 0.012 0.000 1.095 56 M CA 0.854 56.158 55.300 0.007 0.000 1.125 56 M CB -0.322 32.282 32.600 0.008 0.000 1.389 56 M HN 0.491 nan 8.290 nan 0.000 0.459 57 E N 1.243 121.461 120.200 0.029 0.000 2.241 57 E HA 0.285 4.632 4.350 -0.005 0.000 0.263 57 E C -2.267 174.364 176.600 0.052 0.000 0.882 57 E CA -1.888 54.530 56.400 0.031 0.000 0.769 57 E CB 2.131 31.849 29.700 0.029 0.000 1.185 57 E HN 0.047 nan 8.360 nan 0.000 0.415 58 P HA -0.124 nan 4.420 nan 0.000 0.263 58 P C 0.096 177.448 177.300 0.086 0.000 1.162 58 P CA 0.357 63.491 63.100 0.056 0.000 0.758 58 P CB 0.684 32.404 31.700 0.033 0.000 0.773 59 L N 2.278 123.573 121.223 0.119 0.000 2.667 59 L HA -0.143 4.194 4.340 -0.005 0.000 0.296 59 L C 1.809 178.739 176.870 0.100 0.000 1.252 59 L CA 0.721 55.645 54.840 0.140 0.000 0.891 59 L CB -0.194 41.929 42.059 0.105 0.000 1.141 59 L HN 0.541 nan 8.230 nan 0.000 0.501 60 D N 1.864 122.332 120.400 0.113 0.000 2.360 60 D HA 0.020 4.657 4.640 -0.005 0.000 0.210 60 D C 0.407 176.747 176.300 0.067 0.000 1.047 60 D CA 0.414 54.457 54.000 0.072 0.000 0.854 60 D CB 0.684 41.518 40.800 0.057 0.000 0.936 60 D HN 0.795 nan 8.370 nan 0.000 0.514 61 E N -0.505 119.746 120.200 0.086 0.000 2.449 61 E HA 0.205 4.552 4.350 -0.005 0.000 0.278 61 E C -1.202 175.418 176.600 0.032 0.000 1.059 61 E CA -0.983 55.454 56.400 0.061 0.000 0.854 61 E CB 0.540 30.288 29.700 0.080 0.000 1.465 61 E HN -0.002 nan 8.360 nan 0.000 0.462 62 E N 1.402 121.609 120.200 0.012 0.000 2.259 62 E HA 0.432 4.780 4.350 -0.005 0.000 0.281 62 E C -0.342 176.226 176.600 -0.053 0.000 1.037 62 E CA -0.404 55.983 56.400 -0.021 0.000 0.854 62 E CB 0.995 30.688 29.700 -0.012 0.000 1.051 62 E HN 0.332 nan 8.360 nan 0.000 0.409 63 I N 2.421 122.916 120.570 -0.126 0.000 2.562 63 I HA 0.377 4.544 4.170 -0.005 0.000 0.301 63 I C -0.207 175.801 176.117 -0.182 0.000 1.003 63 I CA -0.494 60.676 61.300 -0.216 0.000 1.127 63 I CB 1.907 39.629 38.000 -0.464 0.000 1.304 63 I HN 0.851 nan 8.210 nan 0.000 0.446 64 S N 3.106 118.709 115.700 -0.161 0.000 2.627 64 S HA 0.793 5.260 4.470 -0.005 0.000 0.268 64 S C -0.317 174.232 174.600 -0.084 0.000 1.130 64 S CA -0.091 58.043 58.200 -0.110 0.000 0.819 64 S CB 1.289 64.453 63.200 -0.061 0.000 1.100 64 S HN 1.443 nan 8.310 nan 0.000 0.465 65 G N 0.978 109.746 108.800 -0.053 0.000 2.509 65 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.259 65 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.259 65 G C -0.656 174.215 174.900 -0.048 0.000 1.169 65 G CA -0.055 45.031 45.100 -0.024 0.000 0.953 65 G HN 1.297 nan 8.290 nan 0.000 0.563 66 I N 1.167 121.704 120.570 -0.056 0.000 2.396 66 I HA 0.590 4.757 4.170 -0.005 0.000 0.292 66 I C 0.677 176.644 176.117 -0.250 0.000 0.999 66 I CA -0.550 60.641 61.300 -0.181 0.000 1.310 66 I CB 0.782 38.616 38.000 -0.277 0.000 1.404 66 I HN 0.437 nan 8.210 nan 0.000 0.496 67 V N 5.647 125.403 119.914 -0.264 0.000 2.709 67 V HA 0.338 4.455 4.120 -0.005 0.000 0.308 67 V C -0.177 175.829 176.094 -0.146 0.000 1.062 67 V CA -0.818 61.383 62.300 -0.166 0.000 0.901 67 V CB 2.453 34.190 31.823 -0.145 0.000 1.003 67 V HN 0.740 nan 8.190 nan 0.000 0.425 68 E N 2.899 123.090 120.200 -0.014 0.000 2.113 68 E HA 0.621 4.968 4.350 -0.005 0.000 0.273 68 E C -1.514 175.211 176.600 0.208 0.000 0.924 68 E CA -0.305 56.135 56.400 0.066 0.000 0.764 68 E CB 1.761 31.580 29.700 0.198 0.000 1.104 68 E HN 0.466 nan 8.360 nan 0.000 0.406 69 V N 5.225 125.283 119.914 0.240 0.000 2.459 69 V HA 0.374 4.492 4.120 -0.005 0.000 0.295 69 V C -0.460 175.756 176.094 0.203 0.000 1.029 69 V CA -0.721 61.738 62.300 0.265 0.000 0.874 69 V CB 1.880 33.863 31.823 0.267 0.000 0.985 69 V HN 0.511 nan 8.190 nan 0.000 0.438 70 V N 3.808 123.822 119.914 0.166 0.000 2.513 70 V HA 1.037 5.154 4.120 -0.005 0.000 0.299 70 V C 0.510 176.658 176.094 0.090 0.000 1.035 70 V CA 0.232 62.603 62.300 0.118 0.000 0.889 70 V CB 1.264 33.144 31.823 0.096 0.000 0.988 70 V HN 1.125 nan 8.190 nan 0.000 0.440 71 G N 3.381 112.220 108.800 0.066 0.000 2.340 71 G HA2 0.533 4.491 3.960 -0.005 0.000 0.299 71 G HA3 0.533 4.491 3.960 -0.005 0.000 0.299 71 G C -1.757 173.164 174.900 0.034 0.000 1.291 71 G CA -0.923 44.202 45.100 0.042 0.000 0.841 71 G HN 0.670 nan 8.290 nan 0.000 0.500 72 R N -0.718 119.796 120.500 0.023 0.000 2.664 72 R HA 0.674 5.011 4.340 -0.005 0.000 0.286 72 R C -0.755 175.558 176.300 0.021 0.000 0.967 72 R CA -0.571 55.547 56.100 0.029 0.000 0.933 72 R CB 1.989 32.305 30.300 0.027 0.000 1.146 72 R HN 0.360 nan 8.270 nan 0.000 0.468 73 V N 3.918 123.858 119.914 0.044 0.000 2.408 73 V HA 0.134 4.251 4.120 -0.005 0.000 0.267 73 V C 0.941 177.051 176.094 0.026 0.000 1.047 73 V CA -0.438 61.886 62.300 0.041 0.000 0.937 73 V CB 0.768 32.648 31.823 0.096 0.000 0.999 73 V HN 1.001 nan 8.190 nan 0.000 0.472 74 T N 3.027 117.581 114.554 -0.000 0.000 2.698 74 T HA 0.385 4.732 4.350 -0.005 0.000 0.295 74 T C 1.386 176.085 174.700 -0.001 0.000 1.007 74 T CA 0.224 62.320 62.100 -0.006 0.000 0.980 74 T CB 1.159 70.012 68.868 -0.025 0.000 1.036 74 T HN 0.714 nan 8.240 nan 0.000 0.526 75 A N 0.298 123.115 122.820 -0.004 0.000 1.970 75 A HA 0.124 4.441 4.320 -0.005 0.000 0.216 75 A C 2.004 179.583 177.584 -0.008 0.000 1.170 75 A CA 0.742 52.777 52.037 -0.003 0.000 0.645 75 A CB -0.577 18.421 19.000 -0.004 0.000 0.816 75 A HN 0.849 nan 8.150 nan 0.000 0.447 76 K N 0.069 120.460 120.400 -0.015 0.000 2.790 76 K HA 0.399 4.716 4.320 -0.005 0.000 0.229 76 K C 0.547 177.132 176.600 -0.024 0.000 1.040 76 K CA 0.371 56.647 56.287 -0.019 0.000 1.211 76 K CB -0.332 32.154 32.500 -0.024 0.000 1.002 76 K HN 0.541 nan 8.250 nan 0.000 0.479 77 A N 1.109 123.919 122.820 -0.016 0.000 2.715 77 A HA -0.222 4.095 4.320 -0.005 0.000 0.301 77 A C 0.652 178.210 177.584 -0.043 0.000 1.515 77 A CA 1.464 53.492 52.037 -0.014 0.000 0.816 77 A CB -2.385 16.611 19.000 -0.006 0.000 1.004 77 A HN 0.554 nan 8.150 nan 0.000 0.483 78 T N -2.791 111.726 114.554 -0.061 0.000 2.919 78 T HA 0.801 5.148 4.350 -0.005 0.000 0.282 78 T C -0.025 174.607 174.700 -0.113 0.000 1.020 78 T CA -0.625 61.408 62.100 -0.111 0.000 0.994 78 T CB 1.686 70.483 68.868 -0.117 0.000 1.180 78 T HN 0.613 nan 8.240 nan 0.000 0.566 79 I N 1.535 122.002 120.570 -0.172 0.000 2.382 79 I HA 0.323 4.490 4.170 -0.005 0.000 0.286 79 I C -0.816 175.219 176.117 -0.135 0.000 1.002 79 I CA -1.050 60.167 61.300 -0.139 0.000 1.135 79 I CB 1.668 39.566 38.000 -0.170 0.000 1.288 79 I HN 0.488 nan 8.210 nan 0.000 0.448 80 L N 7.960 129.138 121.223 -0.076 0.000 2.325 80 L HA 0.275 4.612 4.340 -0.005 0.000 0.284 80 L C -0.061 176.791 176.870 -0.031 0.000 1.089 80 L CA 0.178 54.983 54.840 -0.057 0.000 0.836 80 L CB 0.678 42.718 42.059 -0.032 0.000 1.184 80 L HN 0.750 nan 8.230 nan 0.000 0.444 81 C N 4.571 123.854 119.300 -0.028 0.000 2.499 81 C HA 0.328 4.785 4.460 -0.005 0.000 0.386 81 C C 1.657 176.682 174.990 0.059 0.000 1.293 81 C CA -0.057 58.981 59.018 0.033 0.000 1.884 81 C CB 0.003 27.785 27.740 0.070 0.000 2.509 81 C HN 1.040 nan 8.230 nan 0.000 0.566 82 T N 2.887 117.478 114.554 0.061 0.000 2.976 82 T HA 0.140 4.487 4.350 -0.005 0.000 0.257 82 T C 0.427 175.157 174.700 0.050 0.000 1.051 82 T CA 1.268 63.395 62.100 0.046 0.000 1.141 82 T CB -0.056 68.835 68.868 0.038 0.000 0.881 82 T HN 0.952 nan 8.240 nan 0.000 0.461 83 S N 0.340 116.090 115.700 0.083 0.000 2.578 83 S HA 0.615 5.082 4.470 -0.005 0.000 0.272 83 S C -1.772 172.938 174.600 0.183 0.000 1.145 83 S CA -1.293 56.940 58.200 0.056 0.000 0.835 83 S CB 1.567 64.768 63.200 0.001 0.000 1.104 83 S HN 0.389 nan 8.310 nan 0.000 0.458 84 Y N -1.062 119.293 120.300 0.091 0.000 2.609 84 Y HA 0.918 5.465 4.550 -0.005 0.000 0.342 84 Y C -1.629 174.317 175.900 0.076 0.000 1.058 84 Y CA -1.582 56.584 58.100 0.110 0.000 1.055 84 Y CB 0.818 39.372 38.460 0.156 0.000 1.292 84 Y HN 0.686 nan 8.280 nan 0.000 0.476 85 V N 1.836 122.018 119.914 0.448 0.000 2.971 85 V HA 0.432 4.549 4.120 -0.005 0.000 0.309 85 V C -1.138 175.132 176.094 0.292 0.000 1.130 85 V CA -1.124 61.366 62.300 0.317 0.000 0.964 85 V CB 2.039 33.979 31.823 0.195 0.000 1.029 85 V HN 0.828 nan 8.190 nan 0.000 0.427 86 Q N 2.408 122.344 119.800 0.228 0.000 2.347 86 Q HA 0.523 4.860 4.340 -0.005 0.000 0.262 86 Q C -1.211 174.916 176.000 0.212 0.000 0.980 86 Q CA -0.665 55.239 55.803 0.169 0.000 0.867 86 Q CB 1.859 30.651 28.738 0.090 0.000 1.242 86 Q HN 0.582 nan 8.270 nan 0.000 0.453 87 F N 2.123 121.996 119.950 -0.129 0.000 2.629 87 F HA -0.029 4.495 4.527 -0.005 0.000 0.377 87 F C 0.568 176.308 175.800 -0.100 0.000 1.101 87 F CA -0.113 57.780 58.000 -0.180 0.000 1.301 87 F CB 0.185 38.972 39.000 -0.355 0.000 1.062 87 F HN 0.233 nan 8.300 nan 0.000 0.583 88 K N 3.303 123.681 120.400 -0.036 0.000 2.316 88 K HA 0.201 4.518 4.320 -0.005 0.000 0.289 88 K C 0.425 177.051 176.600 0.044 0.000 1.070 88 K CA 0.028 56.308 56.287 -0.011 0.000 0.928 88 K CB 0.459 32.919 32.500 -0.067 0.000 1.039 88 K HN 0.586 nan 8.250 nan 0.000 0.480 89 E N 1.224 121.471 120.200 0.079 0.000 2.367 89 E HA -0.101 4.246 4.350 -0.005 0.000 0.204 89 E C 0.658 177.323 176.600 0.109 0.000 0.840 89 E CA 0.469 56.941 56.400 0.120 0.000 1.051 89 E CB 0.165 29.947 29.700 0.137 0.000 1.051 89 E HN 0.745 nan 8.360 nan 0.000 0.509 90 D N 1.283 121.728 120.400 0.076 0.000 2.664 90 D HA -0.310 4.327 4.640 -0.005 0.000 0.195 90 D C 1.709 178.059 176.300 0.084 0.000 1.063 90 D CA 2.042 56.080 54.000 0.065 0.000 0.935 90 D CB -0.403 40.424 40.800 0.046 0.000 0.877 90 D HN 0.083 nan 8.370 nan 0.000 0.464 91 S N -1.536 114.247 115.700 0.138 0.000 2.398 91 S HA 0.033 4.500 4.470 -0.005 0.000 0.220 91 S C -0.185 174.602 174.600 0.312 0.000 1.046 91 S CA 0.057 58.401 58.200 0.241 0.000 0.953 91 S CB -0.075 63.300 63.200 0.291 0.000 0.856 91 S HN 0.410 nan 8.310 nan 0.000 0.506 92 H N 1.464 120.566 119.070 0.053 0.000 2.840 92 H HA 0.478 5.031 4.556 -0.005 0.000 0.340 92 H C -2.666 172.721 175.328 0.098 0.000 1.004 92 H CA -2.062 54.025 56.048 0.065 0.000 1.288 92 H CB 1.171 30.974 29.762 0.068 0.000 1.607 92 H HN 0.249 nan 8.280 nan 0.000 0.522 93 P HA -0.054 nan 4.420 nan 0.000 0.265 93 P C -0.238 177.187 177.300 0.209 0.000 1.193 93 P CA -0.127 63.067 63.100 0.157 0.000 0.765 93 P CB 0.648 32.397 31.700 0.082 0.000 0.823 94 F N 3.270 123.277 119.950 0.096 0.000 2.504 94 F HA 0.083 4.607 4.527 -0.005 0.000 0.369 94 F C 0.818 176.658 175.800 0.067 0.000 1.082 94 F CA -0.492 57.571 58.000 0.104 0.000 1.216 94 F CB 0.135 39.212 39.000 0.129 0.000 1.108 94 F HN 0.248 nan 8.300 nan 0.000 0.554 95 D N 7.176 127.155 120.400 -0.703 0.000 2.551 95 D HA -0.023 4.614 4.640 -0.005 0.000 0.223 95 D C 1.426 177.224 176.300 -0.837 0.000 1.144 95 D CA -0.087 53.566 54.000 -0.579 0.000 1.025 95 D CB 0.144 40.756 40.800 -0.313 0.000 1.085 95 D HN 0.658 nan 8.370 nan 0.000 0.506 96 L N 3.383 124.223 121.223 -0.638 0.000 2.197 96 L HA -0.105 4.233 4.340 -0.005 0.000 0.215 96 L C 2.010 178.822 176.870 -0.096 0.000 1.095 96 L CA 2.148 56.818 54.840 -0.284 0.000 0.764 96 L CB -0.708 41.323 42.059 -0.046 0.000 0.897 96 L HN 0.418 nan 8.230 nan 0.000 0.436 97 G N -1.268 107.461 108.800 -0.119 0.000 2.408 97 G HA2 -0.200 3.758 3.960 -0.005 0.000 0.215 97 G HA3 -0.200 3.758 3.960 -0.005 0.000 0.215 97 G C 1.503 176.367 174.900 -0.059 0.000 1.156 97 G CA 0.618 45.682 45.100 -0.060 0.000 0.793 97 G HN 0.404 nan 8.290 nan 0.000 0.535 98 L N -0.324 120.840 121.223 -0.098 0.000 2.056 98 L HA 0.045 4.382 4.340 -0.005 0.000 0.207 98 L C 2.397 179.247 176.870 -0.034 0.000 1.078 98 L CA 1.426 56.224 54.840 -0.070 0.000 0.749 98 L CB -0.899 41.111 42.059 -0.083 0.000 0.901 98 L HN 0.304 nan 8.230 nan 0.000 0.433 99 Y N 0.951 121.159 120.300 -0.154 0.000 2.040 99 Y HA -0.398 4.149 4.550 -0.005 0.000 0.275 99 Y C 2.681 178.570 175.900 -0.018 0.000 1.171 99 Y CA 2.404 60.490 58.100 -0.024 0.000 1.123 99 Y CB -0.863 37.634 38.460 0.062 0.000 0.963 99 Y HN 0.511 nan 8.280 nan 0.000 0.493 100 N N -0.278 118.366 118.700 -0.094 0.000 2.137 100 N HA -0.232 4.505 4.740 -0.005 0.000 0.190 100 N C 1.777 177.194 175.510 -0.155 0.000 1.017 100 N CA 1.459 54.416 53.050 -0.155 0.000 0.859 100 N CB -0.308 38.155 38.487 -0.040 0.000 1.002 100 N HN 0.369 nan 8.380 nan 0.000 0.428 101 E N 0.024 120.160 120.200 -0.107 0.000 2.110 101 E HA -0.030 4.317 4.350 -0.005 0.000 0.193 101 E C 1.767 178.309 176.600 -0.096 0.000 0.988 101 E CA 1.249 57.606 56.400 -0.073 0.000 0.804 101 E CB -0.547 29.125 29.700 -0.047 0.000 0.745 101 E HN 0.471 nan 8.360 nan 0.000 0.458 102 A N -0.133 122.589 122.820 -0.164 0.000 1.902 102 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 102 A C 2.482 179.917 177.584 -0.249 0.000 1.181 102 A CA 1.577 53.495 52.037 -0.199 0.000 0.623 102 A CB -0.728 18.137 19.000 -0.225 0.000 0.818 102 A HN 0.173 nan 8.150 nan 0.000 0.443 103 V N 0.539 120.241 119.914 -0.354 0.000 2.287 103 V HA -0.331 3.786 4.120 -0.005 0.000 0.248 103 V C 2.428 178.527 176.094 0.007 0.000 1.053 103 V CA 2.463 64.626 62.300 -0.229 0.000 1.027 103 V CB -0.832 30.821 31.823 -0.283 0.000 0.646 103 V HN 0.589 nan 8.190 nan 0.000 0.447 104 K N 0.064 120.451 120.400 -0.022 0.000 2.057 104 K HA -0.100 4.217 4.320 -0.005 0.000 0.207 104 K C 2.058 178.726 176.600 0.113 0.000 1.049 104 K CA 1.670 57.984 56.287 0.045 0.000 0.931 104 K CB -0.351 32.158 32.500 0.015 0.000 0.714 104 K HN 0.402 nan 8.250 nan 0.000 0.440 105 I N 1.034 121.663 120.570 0.099 0.000 2.315 105 I HA -0.255 3.913 4.170 -0.005 0.000 0.248 105 I C 2.364 178.617 176.117 0.228 0.000 1.117 105 I CA 1.114 62.560 61.300 0.243 0.000 1.404 105 I CB -0.399 37.672 38.000 0.118 0.000 1.071 105 I HN 0.108 nan 8.210 nan 0.000 0.419 106 I N 0.611 121.164 120.570 -0.029 0.000 2.118 106 I HA -0.356 3.811 4.170 -0.005 0.000 0.241 106 I C 2.442 178.518 176.117 -0.068 0.000 1.070 106 I CA 1.903 63.069 61.300 -0.223 0.000 1.327 106 I CB -0.444 37.237 38.000 -0.533 0.000 1.034 106 I HN 0.269 nan 8.210 nan 0.000 0.405 107 H N -0.537 118.545 119.070 0.019 0.000 2.529 107 H HA -0.078 4.475 4.556 -0.004 0.000 0.277 107 H C 1.529 176.849 175.328 -0.013 0.000 0.999 107 H CA 0.830 56.903 56.048 0.040 0.000 1.256 107 H CB -0.116 29.680 29.762 0.057 0.000 1.402 107 H HN 0.267 nan 8.280 nan 0.000 0.566 108 D N -0.322 120.123 120.400 0.075 0.000 2.249 108 D HA -0.033 4.604 4.640 -0.005 0.000 0.205 108 D C -0.113 175.858 176.300 -0.549 0.000 0.962 108 D CA 0.745 54.590 54.000 -0.260 0.000 0.860 108 D CB 0.171 40.733 40.800 -0.398 0.000 0.955 108 D HN 0.319 nan 8.370 nan 0.000 0.505 109 F N 0.629 120.574 119.950 -0.009 0.000 2.831 109 F HA 0.250 4.775 4.527 -0.003 0.000 0.355 109 F C -1.432 174.316 175.800 -0.087 0.000 1.341 109 F CA -1.906 56.054 58.000 -0.067 0.000 1.201 109 F CB 0.835 39.848 39.000 0.022 0.000 1.058 109 F HN -0.148 nan 8.300 nan 0.000 0.514 110 P HA -0.359 nan 4.420 nan 0.000 0.218 110 P C 1.612 178.922 177.300 0.017 0.000 1.165 110 P CA 2.126 65.249 63.100 0.038 0.000 0.922 110 P CB 0.081 31.782 31.700 0.002 0.000 0.794 111 Q N 0.401 120.122 119.800 -0.130 0.000 2.404 111 Q HA -0.178 4.159 4.340 -0.005 0.000 0.214 111 Q C 1.081 177.041 176.000 -0.067 0.000 0.992 111 Q CA 1.581 57.257 55.803 -0.212 0.000 0.899 111 Q CB -1.353 27.110 28.738 -0.459 0.000 0.921 111 Q HN 0.449 nan 8.270 nan 0.000 0.453 112 F N -0.891 119.155 119.950 0.159 0.000 2.850 112 F HA 0.337 4.862 4.527 -0.004 0.000 0.329 112 F C -0.491 175.425 175.800 0.193 0.000 1.182 112 F CA -0.980 57.099 58.000 0.131 0.000 1.270 112 F CB 0.659 39.721 39.000 0.103 0.000 0.979 112 F HN -0.010 nan 8.300 nan 0.000 0.506 113 Y N 1.667 122.066 120.300 0.164 0.000 3.227 113 Y HA 0.090 4.638 4.550 -0.005 0.000 0.207 113 Y C -2.661 173.262 175.900 0.038 0.000 0.742 113 Y CA -1.607 56.544 58.100 0.086 0.000 1.128 113 Y CB -0.037 38.464 38.460 0.068 0.000 1.145 113 Y HN -0.082 nan 8.280 nan 0.000 0.539 114 P HA 0.179 nan 4.420 nan 0.000 0.271 114 P C -0.910 176.392 177.300 0.004 0.000 1.238 114 P CA -0.120 63.002 63.100 0.037 0.000 0.794 114 P CB 2.032 33.742 31.700 0.016 0.000 0.959 115 L N -0.152 121.088 121.223 0.028 0.000 2.406 115 L HA 0.693 5.030 4.340 -0.005 0.000 0.272 115 L C -0.182 176.702 176.870 0.023 0.000 0.980 115 L CA 0.525 55.382 54.840 0.029 0.000 0.831 115 L CB 1.211 43.306 42.059 0.061 0.000 1.253 115 L HN 0.901 nan 8.230 nan 0.000 0.406 116 G N 3.806 112.610 108.800 0.008 0.000 2.758 116 G HA2 -0.154 3.804 3.960 -0.005 0.000 0.686 116 G HA3 -0.154 3.804 3.960 -0.005 0.000 0.686 116 G C -0.252 174.649 174.900 0.002 0.000 1.389 116 G CA -0.379 44.727 45.100 0.011 0.000 0.845 116 G HN 0.882 nan 8.290 nan 0.000 0.572 117 I N 0.000 120.572 120.570 0.003 0.000 2.984 117 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 117 I CA 0.000 61.300 61.300 0.000 0.000 1.566 117 I CB 0.000 38.001 38.000 0.001 0.000 1.214 117 I HN 0.000 nan 8.210 nan 0.000 0.494