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 1quq_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 0.000 176.314 176.300 0.024 0.000 2.045 3 D CA 0.000 54.011 54.000 0.019 0.000 0.868 3 D CB 0.000 40.810 40.800 0.017 0.000 0.688 4 M N -0.802 118.815 119.600 0.029 0.000 2.419 4 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 4 M C 1.611 177.934 176.300 0.037 0.000 1.082 4 M CA 0.803 56.125 55.300 0.037 0.000 1.119 4 M CB -0.188 32.438 32.600 0.043 0.000 1.398 4 M HN 0.319 nan 8.290 nan 0.000 0.453 5 M N 0.185 119.803 119.600 0.031 0.000 2.632 5 M HA -0.127 4.353 4.480 -0.000 0.000 0.256 5 M C 0.381 176.696 176.300 0.025 0.000 1.080 5 M CA 1.258 56.575 55.300 0.028 0.000 1.084 5 M CB -0.232 32.379 32.600 0.020 0.000 1.439 5 M HN -0.005 nan 8.290 nan 0.000 0.509 6 D N -0.586 119.829 120.400 0.024 0.000 2.402 6 D HA 0.287 4.927 4.640 -0.000 0.000 0.216 6 D C -0.106 176.209 176.300 0.025 0.000 1.128 6 D CA 0.227 54.239 54.000 0.021 0.000 0.833 6 D CB 0.533 41.343 40.800 0.016 0.000 0.971 6 D HN 0.264 nan 8.370 nan 0.000 0.503 7 L N 0.216 121.458 121.223 0.033 0.000 2.301 7 L HA 0.466 4.806 4.340 -0.000 0.000 0.264 7 L C -2.371 174.529 176.870 0.049 0.000 1.016 7 L CA -2.113 52.750 54.840 0.040 0.000 0.821 7 L CB 2.154 44.241 42.059 0.046 0.000 1.346 7 L HN -0.335 nan 8.230 nan 0.000 0.429 8 P HA 0.347 nan 4.420 nan 0.000 0.275 8 P C -1.448 175.907 177.300 0.093 0.000 1.228 8 P CA -0.416 62.725 63.100 0.068 0.000 0.786 8 P CB 0.669 32.411 31.700 0.070 0.000 0.927 9 R N 1.163 121.725 120.500 0.103 0.000 2.513 9 R HA 0.446 4.786 4.340 -0.000 0.000 0.301 9 R C -0.577 175.800 176.300 0.129 0.000 0.968 9 R CA -0.416 55.753 56.100 0.115 0.000 0.872 9 R CB 1.403 31.763 30.300 0.101 0.000 1.177 9 R HN 0.375 nan 8.270 nan 0.000 0.444 10 S N 2.516 118.293 115.700 0.128 0.000 2.528 10 S HA 0.236 4.706 4.470 -0.000 0.000 0.277 10 S C 0.058 174.685 174.600 0.045 0.000 1.297 10 S CA -0.507 57.761 58.200 0.113 0.000 1.052 10 S CB 0.671 63.940 63.200 0.114 0.000 0.917 10 S HN 0.350 nan 8.310 nan 0.000 0.492 11 R N 2.576 123.147 120.500 0.117 0.000 2.248 11 R HA 0.377 4.717 4.340 -0.000 0.000 0.328 11 R C 0.295 176.588 176.300 -0.011 0.000 1.067 11 R CA -0.028 56.129 56.100 0.094 0.000 0.924 11 R CB -0.100 30.284 30.300 0.141 0.000 1.013 11 R HN 0.653 nan 8.270 nan 0.000 0.454 12 I N -0.261 120.210 120.570 -0.164 0.000 3.264 12 I HA 0.591 4.761 4.170 -0.000 0.000 0.309 12 I C -0.790 175.090 176.117 -0.395 0.000 1.099 12 I CA -1.374 59.723 61.300 -0.338 0.000 0.989 12 I CB 2.295 40.050 38.000 -0.408 0.000 1.250 12 I HN 0.419 nan 8.210 nan 0.000 0.478 13 N N 1.090 119.579 118.700 -0.351 0.000 2.509 13 N HA 0.511 5.251 4.740 -0.000 0.000 0.280 13 N C 0.324 175.805 175.510 -0.048 0.000 1.306 13 N CA -0.355 52.460 53.050 -0.392 0.000 0.782 13 N CB 1.299 39.646 38.487 -0.233 0.000 1.493 13 N HN 0.835 nan 8.380 nan 0.000 0.498 14 A N 0.330 123.259 122.820 0.181 0.000 1.940 14 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 14 A C 1.914 179.586 177.584 0.147 0.000 1.190 14 A CA 2.447 54.674 52.037 0.318 0.000 0.647 14 A CB -1.766 17.393 19.000 0.264 0.000 0.821 14 A HN 0.874 nan 8.150 nan 0.000 0.457 15 G N -1.156 107.688 108.800 0.073 0.000 2.448 15 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 15 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 15 G C 1.457 176.391 174.900 0.057 0.000 1.127 15 G CA 1.061 46.191 45.100 0.049 0.000 0.766 15 G HN 0.544 nan 8.290 nan 0.000 0.552 16 M N 0.017 119.644 119.600 0.045 0.000 2.556 16 M HA 0.291 4.771 4.480 -0.000 0.000 0.245 16 M C 2.036 178.464 176.300 0.214 0.000 1.128 16 M CA 0.074 55.436 55.300 0.103 0.000 1.069 16 M CB 0.012 32.567 32.600 -0.076 0.000 1.469 16 M HN 0.106 nan 8.290 nan 0.000 0.494 17 L N 0.223 121.538 121.223 0.154 0.000 2.042 17 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 17 L C 2.842 179.804 176.870 0.154 0.000 1.076 17 L CA 1.334 56.271 54.840 0.161 0.000 0.749 17 L CB -0.787 41.338 42.059 0.110 0.000 0.893 17 L HN 0.348 nan 8.230 nan 0.000 0.432 18 A N -0.491 122.396 122.820 0.112 0.000 1.972 18 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 18 A C 2.094 179.718 177.584 0.066 0.000 1.169 18 A CA 1.469 53.550 52.037 0.072 0.000 0.635 18 A CB -0.318 18.711 19.000 0.047 0.000 0.810 18 A HN 0.468 nan 8.150 nan 0.000 0.446 19 Q N -2.226 117.637 119.800 0.104 0.000 2.360 19 Q HA 0.252 4.592 4.340 -0.000 0.000 0.202 19 Q C -0.052 175.873 176.000 -0.126 0.000 0.915 19 Q CA 0.423 56.227 55.803 0.002 0.000 0.943 19 Q CB 0.113 28.859 28.738 0.013 0.000 1.064 19 Q HN 0.662 nan 8.270 nan 0.000 0.511 20 F N -0.326 119.631 119.950 0.013 0.000 2.791 20 F HA 0.337 4.864 4.527 -0.000 0.000 0.316 20 F C 0.001 175.817 175.800 0.026 0.000 1.134 20 F CA -0.794 57.221 58.000 0.026 0.000 1.222 20 F CB 0.647 39.670 39.000 0.037 0.000 1.034 20 F HN -0.085 nan 8.300 nan 0.000 0.516 21 I N 1.081 121.722 120.570 0.118 0.000 2.752 21 I HA -0.114 4.056 4.170 -0.000 0.000 0.289 21 I C 1.085 177.240 176.117 0.062 0.000 1.197 21 I CA 0.856 62.203 61.300 0.078 0.000 1.432 21 I CB 0.258 38.282 38.000 0.039 0.000 1.359 21 I HN 0.266 nan 8.210 nan 0.000 0.571 22 D N 2.898 123.335 120.400 0.062 0.000 3.046 22 D HA -0.169 4.470 4.640 -0.000 0.000 0.210 22 D C -0.283 176.063 176.300 0.076 0.000 1.124 22 D CA 1.242 55.273 54.000 0.052 0.000 0.986 22 D CB -0.198 40.620 40.800 0.030 0.000 1.118 22 D HN 0.275 nan 8.370 nan 0.000 0.416 23 K N 0.246 120.722 120.400 0.127 0.000 2.123 23 K HA 0.544 4.864 4.320 -0.000 0.000 0.259 23 K C -2.545 174.159 176.600 0.174 0.000 0.960 23 K CA -1.835 54.557 56.287 0.175 0.000 0.872 23 K CB 1.129 33.815 32.500 0.310 0.000 1.079 23 K HN 0.030 nan 8.250 nan 0.000 0.440 24 P HA 0.101 nan 4.420 nan 0.000 0.276 24 P C -0.537 176.842 177.300 0.131 0.000 1.243 24 P CA -0.402 62.770 63.100 0.119 0.000 0.768 24 P CB 0.755 32.517 31.700 0.103 0.000 0.856 25 V N 1.034 121.009 119.914 0.101 0.000 3.160 25 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 25 V C -1.143 175.010 176.094 0.097 0.000 1.181 25 V CA -1.098 61.245 62.300 0.072 0.000 1.047 25 V CB 2.103 33.937 31.823 0.017 0.000 1.068 25 V HN 0.660 nan 8.190 nan 0.000 0.441 26 C N 2.622 121.982 119.300 0.100 0.000 2.346 26 C HA 0.760 5.220 4.460 -0.000 0.000 0.326 26 C C -0.845 174.242 174.990 0.161 0.000 1.224 26 C CA -0.570 58.530 59.018 0.137 0.000 1.408 26 C CB -0.309 27.513 27.740 0.136 0.000 2.089 26 C HN 0.912 nan 8.230 nan 0.000 0.456 27 F N 6.234 126.206 119.950 0.037 0.000 2.375 27 F HA 0.652 5.179 4.527 -0.000 0.000 0.361 27 F C -0.287 175.518 175.800 0.008 0.000 1.117 27 F CA -0.396 57.625 58.000 0.035 0.000 1.037 27 F CB 1.272 40.278 39.000 0.009 0.000 1.192 27 F HN 0.433 nan 8.300 nan 0.000 0.452 28 V N 5.628 125.515 119.914 -0.047 0.000 2.427 28 V HA 0.876 4.996 4.120 -0.000 0.000 0.286 28 V C 0.223 176.281 176.094 -0.059 0.000 1.034 28 V CA -0.188 62.011 62.300 -0.167 0.000 0.893 28 V CB 0.953 32.439 31.823 -0.562 0.000 0.982 28 V HN 0.954 nan 8.190 nan 0.000 0.452 29 G N 3.845 112.656 108.800 0.017 0.000 2.576 29 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 29 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 29 G C -1.506 173.434 174.900 0.066 0.000 1.442 29 G CA -1.006 44.169 45.100 0.125 0.000 0.792 29 G HN 0.630 nan 8.290 nan 0.000 0.491 30 R N 0.181 120.737 120.500 0.094 0.000 2.340 30 R HA 0.433 4.772 4.340 -0.000 0.000 0.300 30 R C -0.163 176.176 176.300 0.065 0.000 1.069 30 R CA -0.657 55.482 56.100 0.064 0.000 0.984 30 R CB 0.852 31.197 30.300 0.074 0.000 1.003 30 R HN 0.491 nan 8.270 nan 0.000 0.459 31 L N 4.799 126.035 121.223 0.023 0.000 2.500 31 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 31 L C 0.806 177.695 176.870 0.032 0.000 1.149 31 L CA 0.359 55.209 54.840 0.016 0.000 0.897 31 L CB 0.742 42.754 42.059 -0.078 0.000 1.178 31 L HN 0.767 nan 8.230 nan 0.000 0.473 32 E N 4.241 124.476 120.200 0.059 0.000 2.057 32 E HA 0.105 4.455 4.350 -0.000 0.000 0.190 32 E C -0.090 176.533 176.600 0.039 0.000 0.969 32 E CA 1.022 57.451 56.400 0.047 0.000 0.812 32 E CB 0.241 29.972 29.700 0.052 0.000 0.777 32 E HN 0.624 nan 8.360 nan 0.000 0.455 33 K N -0.147 120.287 120.400 0.058 0.000 2.556 33 K HA 0.537 4.857 4.320 -0.000 0.000 0.274 33 K C -0.854 175.802 176.600 0.093 0.000 0.966 33 K CA -0.481 55.838 56.287 0.054 0.000 0.865 33 K CB 2.423 34.952 32.500 0.048 0.000 1.444 33 K HN -0.127 nan 8.250 nan 0.000 0.433 34 I N 1.498 122.109 120.570 0.068 0.000 2.447 34 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 34 I C -0.016 176.158 176.117 0.094 0.000 1.023 34 I CA -0.856 60.503 61.300 0.099 0.000 1.083 34 I CB 1.575 39.581 38.000 0.009 0.000 1.245 34 I HN 0.567 nan 8.210 nan 0.000 0.434 35 H N 7.620 126.716 119.070 0.044 0.000 2.897 35 H HA 0.065 4.621 4.556 -0.000 0.000 0.347 35 H C -1.789 173.547 175.328 0.014 0.000 1.068 35 H CA -0.605 55.456 56.048 0.020 0.000 1.426 35 H CB 1.624 31.394 29.762 0.014 0.000 1.410 35 H HN 0.365 nan 8.280 nan 0.000 0.597 36 P HA -0.219 nan 4.420 nan 0.000 0.217 36 P C 1.485 178.710 177.300 -0.125 0.000 1.162 36 P CA 2.945 65.871 63.100 -0.290 0.000 0.901 36 P CB -0.075 31.400 31.700 -0.376 0.000 0.793 37 T N -5.125 109.397 114.554 -0.054 0.000 2.962 37 T HA 0.092 4.442 4.350 -0.000 0.000 0.270 37 T C 1.554 176.316 174.700 0.105 0.000 1.088 37 T CA 0.952 63.104 62.100 0.087 0.000 1.127 37 T CB -1.190 67.788 68.868 0.185 0.000 0.883 37 T HN 0.318 nan 8.240 nan 0.000 0.493 38 G N 1.233 110.115 108.800 0.137 0.000 2.136 38 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 38 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 38 G C 0.422 175.399 174.900 0.129 0.000 0.989 38 G CA 0.390 45.557 45.100 0.113 0.000 0.682 38 G HN 0.640 nan 8.290 nan 0.000 0.522 39 K N -0.593 119.892 120.400 0.141 0.000 2.410 39 K HA 0.565 4.885 4.320 -0.000 0.000 0.200 39 K C 0.590 177.186 176.600 -0.008 0.000 1.023 39 K CA 0.053 56.376 56.287 0.059 0.000 1.149 39 K CB 0.102 32.618 32.500 0.027 0.000 0.859 39 K HN 0.346 nan 8.250 nan 0.000 0.514 40 M N 1.108 120.733 119.600 0.043 0.000 2.361 40 M HA 0.163 4.643 4.480 -0.000 0.000 0.274 40 M C -2.110 174.231 176.300 0.069 0.000 1.035 40 M CA -0.542 54.720 55.300 -0.063 0.000 0.907 40 M CB 0.778 33.289 32.600 -0.149 0.000 1.971 40 M HN 0.043 nan 8.290 nan 0.000 0.494 41 F N 3.521 123.426 119.950 -0.076 0.000 2.664 41 F HA 0.927 5.454 4.527 -0.000 0.000 0.329 41 F C -1.422 174.323 175.800 -0.092 0.000 1.090 41 F CA -1.079 56.876 58.000 -0.075 0.000 0.978 41 F CB 1.324 40.260 39.000 -0.107 0.000 1.378 41 F HN 0.434 nan 8.300 nan 0.000 0.495 42 I N 2.289 122.969 120.570 0.185 0.000 2.545 42 I HA 0.474 4.643 4.170 -0.000 0.000 0.292 42 I C -1.170 175.023 176.117 0.128 0.000 1.040 42 I CA -0.787 60.539 61.300 0.044 0.000 1.068 42 I CB 2.231 40.238 38.000 0.012 0.000 1.251 42 I HN 0.483 nan 8.210 nan 0.000 0.424 43 L N 4.456 125.711 121.223 0.053 0.000 2.354 43 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 43 L C -0.191 176.767 176.870 0.147 0.000 1.005 43 L CA -0.656 54.262 54.840 0.129 0.000 0.819 43 L CB 2.203 44.373 42.059 0.186 0.000 1.311 43 L HN 0.607 nan 8.230 nan 0.000 0.423 44 S N -0.874 114.937 115.700 0.185 0.000 2.501 44 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 44 S C -0.866 173.867 174.600 0.222 0.000 1.096 44 S CA -0.882 57.429 58.200 0.185 0.000 1.063 44 S CB 2.075 65.342 63.200 0.111 0.000 1.042 44 S HN 0.666 nan 8.310 nan 0.000 0.494 45 D N 0.901 121.424 120.400 0.205 0.000 2.539 45 D HA 0.478 5.118 4.640 -0.000 0.000 0.276 45 D C 1.483 177.830 176.300 0.078 0.000 1.206 45 D CA -0.470 53.597 54.000 0.111 0.000 1.081 45 D CB -0.376 40.419 40.800 -0.009 0.000 1.142 45 D HN 0.571 nan 8.370 nan 0.000 0.595 46 G N -1.546 107.291 108.800 0.062 0.000 2.586 46 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 46 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 46 G C 0.587 175.504 174.900 0.028 0.000 1.128 46 G CA 0.316 45.449 45.100 0.055 0.000 0.774 46 G HN 0.595 nan 8.290 nan 0.000 0.543 47 E N -0.909 119.308 120.200 0.028 0.000 2.624 47 E HA 0.314 4.664 4.350 -0.000 0.000 0.210 47 E C 1.614 178.236 176.600 0.036 0.000 0.997 47 E CA 0.065 56.479 56.400 0.023 0.000 0.999 47 E CB 0.547 30.255 29.700 0.014 0.000 1.040 47 E HN 0.257 nan 8.360 nan 0.000 0.469 48 G N 2.261 111.091 108.800 0.049 0.000 2.257 48 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 48 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 48 G C 0.338 175.278 174.900 0.067 0.000 0.984 48 G CA 0.524 45.657 45.100 0.055 0.000 0.626 48 G HN 0.192 nan 8.290 nan 0.000 0.540 49 K N 0.910 121.355 120.400 0.074 0.000 2.270 49 K HA 0.352 4.672 4.320 -0.000 0.000 0.276 49 K C 0.032 176.712 176.600 0.133 0.000 1.023 49 K CA -0.461 55.877 56.287 0.086 0.000 0.955 49 K CB 0.442 32.986 32.500 0.073 0.000 0.975 49 K HN 0.235 nan 8.250 nan 0.000 0.471 50 N N 0.029 118.789 118.700 0.100 0.000 2.463 50 N HA 0.429 5.169 4.740 -0.000 0.000 0.270 50 N C -0.361 175.173 175.510 0.040 0.000 1.205 50 N CA -0.253 52.847 53.050 0.083 0.000 0.974 50 N CB 1.445 39.950 38.487 0.029 0.000 1.197 50 N HN 0.696 nan 8.380 nan 0.000 0.504 51 G N -1.319 107.417 108.800 -0.106 0.000 2.740 51 G HA2 0.428 4.388 3.960 -0.000 0.000 0.296 51 G HA3 0.428 4.388 3.960 -0.000 0.000 0.296 51 G C -1.020 173.663 174.900 -0.361 0.000 1.439 51 G CA -0.613 44.281 45.100 -0.343 0.000 1.066 51 G HN 0.475 nan 8.290 nan 0.000 0.527 52 T N 1.065 115.443 114.554 -0.294 0.000 2.837 52 T HA 0.601 4.950 4.350 -0.000 0.000 0.285 52 T C -0.089 174.378 174.700 -0.389 0.000 0.984 52 T CA -0.679 61.250 62.100 -0.285 0.000 1.049 52 T CB 0.637 69.394 68.868 -0.184 0.000 0.947 52 T HN 0.270 nan 8.240 nan 0.000 0.472 53 I N 3.957 124.201 120.570 -0.543 0.000 2.355 53 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 53 I C 0.355 176.121 176.117 -0.586 0.000 0.999 53 I CA -0.749 60.135 61.300 -0.693 0.000 1.163 53 I CB 1.003 38.231 38.000 -1.287 0.000 1.316 53 I HN 0.800 nan 8.210 nan 0.000 0.454 54 E N 6.094 126.085 120.200 -0.350 0.000 2.242 54 E HA 0.692 5.042 4.350 -0.000 0.000 0.275 54 E C -0.976 175.524 176.600 -0.167 0.000 1.002 54 E CA -0.679 55.582 56.400 -0.231 0.000 0.841 54 E CB 2.244 31.850 29.700 -0.156 0.000 1.109 54 E HN 0.394 nan 8.360 nan 0.000 0.394 55 L N 2.283 123.448 121.223 -0.098 0.000 2.354 55 L HA 0.354 4.693 4.340 -0.000 0.000 0.269 55 L C 0.924 177.792 176.870 -0.004 0.000 1.005 55 L CA -0.523 54.306 54.840 -0.019 0.000 0.819 55 L CB 1.488 43.572 42.059 0.043 0.000 1.311 55 L HN 0.571 nan 8.230 nan 0.000 0.423 56 M N 0.475 120.085 119.600 0.016 0.000 2.349 56 M HA 0.028 4.507 4.480 -0.000 0.000 0.266 56 M C 0.171 176.486 176.300 0.025 0.000 1.076 56 M CA 1.093 56.401 55.300 0.014 0.000 1.126 56 M CB -0.008 32.602 32.600 0.017 0.000 1.392 56 M HN 0.611 nan 8.290 nan 0.000 0.440 57 E N 0.466 120.693 120.200 0.044 0.000 2.256 57 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 57 E C -2.728 173.912 176.600 0.068 0.000 0.892 57 E CA -2.512 53.919 56.400 0.052 0.000 0.775 57 E CB 0.924 30.660 29.700 0.059 0.000 1.207 57 E HN -0.132 nan 8.360 nan 0.000 0.420 58 P HA -0.042 nan 4.420 nan 0.000 0.266 58 P C -0.661 176.690 177.300 0.084 0.000 1.195 58 P CA -0.440 62.702 63.100 0.069 0.000 0.768 58 P CB 0.316 32.049 31.700 0.056 0.000 0.838 59 L N 4.792 126.066 121.223 0.084 0.000 2.597 59 L HA -0.029 4.311 4.340 -0.000 0.000 0.271 59 L C 1.446 178.356 176.870 0.067 0.000 1.157 59 L CA 0.635 55.520 54.840 0.075 0.000 0.928 59 L CB -0.868 41.199 42.059 0.014 0.000 1.216 59 L HN 0.459 nan 8.230 nan 0.000 0.481 60 D N 4.182 124.645 120.400 0.106 0.000 2.157 60 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 60 D C 0.465 176.798 176.300 0.055 0.000 0.995 60 D CA 1.474 55.522 54.000 0.080 0.000 0.860 60 D CB -0.310 40.546 40.800 0.093 0.000 1.016 60 D HN 0.764 nan 8.370 nan 0.000 0.452 61 E N 1.077 121.318 120.200 0.069 0.000 3.196 61 E HA 0.146 4.496 4.350 -0.000 0.000 0.268 61 E C -0.071 176.522 176.600 -0.011 0.000 1.430 61 E CA -0.599 55.821 56.400 0.034 0.000 1.176 61 E CB 0.575 30.307 29.700 0.053 0.000 1.228 61 E HN 0.210 nan 8.360 nan 0.000 0.730 62 E N 1.043 121.222 120.200 -0.036 0.000 2.235 62 E HA 0.219 4.568 4.350 -0.000 0.000 0.252 62 E C -0.241 176.294 176.600 -0.109 0.000 0.886 62 E CA -0.577 55.774 56.400 -0.081 0.000 0.767 62 E CB 0.834 30.501 29.700 -0.055 0.000 1.205 62 E HN 0.522 nan 8.360 nan 0.000 0.421 63 I N 0.571 121.016 120.570 -0.209 0.000 3.060 63 I HA 0.227 4.396 4.170 -0.000 0.000 0.285 63 I C 0.593 176.606 176.117 -0.174 0.000 1.190 63 I CA -0.182 60.980 61.300 -0.229 0.000 1.363 63 I CB 1.375 39.103 38.000 -0.453 0.000 1.396 63 I HN 0.373 nan 8.210 nan 0.000 0.607 64 S N 2.282 117.908 115.700 -0.125 0.000 3.884 64 S HA 0.408 4.878 4.470 -0.000 0.000 0.174 64 S C 1.099 175.665 174.600 -0.055 0.000 0.872 64 S CA 0.376 58.530 58.200 -0.077 0.000 1.015 64 S CB -0.435 62.742 63.200 -0.038 0.000 1.395 64 S HN 0.935 nan 8.310 nan 0.000 0.737 65 G N 2.622 111.407 108.800 -0.026 0.000 3.107 65 G HA2 0.260 4.220 3.960 -0.000 0.000 0.155 65 G HA3 0.260 4.220 3.960 -0.000 0.000 0.155 65 G C 0.038 174.929 174.900 -0.016 0.000 1.875 65 G CA -0.175 44.926 45.100 0.002 0.000 1.004 65 G HN 0.476 nan 8.290 nan 0.000 0.480 66 I N 1.612 122.181 120.570 -0.003 0.000 2.379 66 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 66 I C 0.023 175.990 176.117 -0.251 0.000 1.063 66 I CA -0.221 61.024 61.300 -0.091 0.000 1.351 66 I CB 0.303 38.279 38.000 -0.040 0.000 1.410 66 I HN -0.164 nan 8.210 nan 0.000 0.505 67 V N 6.414 126.186 119.914 -0.236 0.000 2.581 67 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 67 V C 0.184 176.110 176.094 -0.279 0.000 1.041 67 V CA -0.860 61.309 62.300 -0.217 0.000 0.907 67 V CB 2.315 34.067 31.823 -0.119 0.000 0.994 67 V HN 0.716 nan 8.190 nan 0.000 0.442 68 E N 2.782 122.830 120.200 -0.253 0.000 2.155 68 E HA 0.579 4.929 4.350 -0.000 0.000 0.264 68 E C -1.711 174.944 176.600 0.092 0.000 0.886 68 E CA -0.386 55.909 56.400 -0.175 0.000 0.752 68 E CB 1.899 31.439 29.700 -0.267 0.000 1.133 68 E HN 0.486 nan 8.360 nan 0.000 0.414 69 V N 4.579 124.593 119.914 0.168 0.000 2.483 69 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 69 V C -0.361 175.835 176.094 0.169 0.000 1.035 69 V CA -0.730 61.704 62.300 0.223 0.000 0.896 69 V CB 1.850 33.802 31.823 0.214 0.000 0.986 69 V HN 0.522 nan 8.190 nan 0.000 0.447 70 V N 3.830 123.833 119.914 0.149 0.000 2.444 70 V HA 0.957 5.077 4.120 -0.000 0.000 0.294 70 V C 0.435 176.585 176.094 0.093 0.000 1.022 70 V CA 0.256 62.623 62.300 0.112 0.000 0.850 70 V CB 1.182 33.060 31.823 0.091 0.000 0.992 70 V HN 1.101 nan 8.190 nan 0.000 0.426 71 G N 4.128 112.974 108.800 0.076 0.000 2.554 71 G HA2 0.614 4.574 3.960 -0.000 0.000 0.306 71 G HA3 0.614 4.574 3.960 -0.000 0.000 0.306 71 G C -1.701 173.231 174.900 0.053 0.000 1.320 71 G CA -0.889 44.242 45.100 0.052 0.000 0.800 71 G HN 0.605 nan 8.290 nan 0.000 0.481 72 R N -0.002 120.521 120.500 0.039 0.000 2.494 72 R HA 0.601 4.941 4.340 -0.000 0.000 0.305 72 R C -0.620 175.701 176.300 0.034 0.000 0.959 72 R CA -0.496 55.634 56.100 0.049 0.000 0.864 72 R CB 1.804 32.130 30.300 0.044 0.000 1.159 72 R HN 0.347 nan 8.270 nan 0.000 0.446 73 V N 4.147 124.095 119.914 0.056 0.000 2.585 73 V HA 0.054 4.173 4.120 -0.000 0.000 0.296 73 V C 0.965 177.076 176.094 0.028 0.000 1.035 73 V CA -0.090 62.235 62.300 0.042 0.000 1.084 73 V CB 0.916 32.792 31.823 0.088 0.000 0.953 73 V HN 0.974 nan 8.190 nan 0.000 0.483 74 T N 2.393 116.948 114.554 0.002 0.000 2.788 74 T HA 0.498 4.848 4.350 -0.000 0.000 0.280 74 T C 1.380 176.081 174.700 0.001 0.000 0.984 74 T CA -0.073 62.024 62.100 -0.005 0.000 0.972 74 T CB 1.304 70.158 68.868 -0.025 0.000 1.039 74 T HN 0.760 nan 8.240 nan 0.000 0.530 75 A N 0.483 123.302 122.820 -0.003 0.000 1.972 75 A HA -0.022 4.297 4.320 -0.000 0.000 0.219 75 A C 1.897 179.478 177.584 -0.005 0.000 1.169 75 A CA 1.203 53.239 52.037 -0.002 0.000 0.635 75 A CB -0.773 18.224 19.000 -0.005 0.000 0.810 75 A HN 0.686 nan 8.150 nan 0.000 0.446 76 K N -0.667 119.725 120.400 -0.014 0.000 2.546 76 K HA 0.447 4.767 4.320 -0.000 0.000 0.198 76 K C 0.753 177.341 176.600 -0.020 0.000 1.028 76 K CA 0.657 56.932 56.287 -0.020 0.000 1.150 76 K CB -0.690 31.791 32.500 -0.031 0.000 0.876 76 K HN 0.753 nan 8.250 nan 0.000 0.508 77 A N -0.360 122.455 122.820 -0.009 0.000 2.829 77 A HA -0.269 4.051 4.320 -0.000 0.000 0.267 77 A C 0.950 178.518 177.584 -0.028 0.000 1.370 77 A CA 1.615 53.651 52.037 -0.001 0.000 0.900 77 A CB -2.690 16.316 19.000 0.009 0.000 1.044 77 A HN 0.504 nan 8.150 nan 0.000 0.691 78 T N -2.615 111.907 114.554 -0.053 0.000 2.920 78 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 78 T C 0.240 174.880 174.700 -0.101 0.000 1.093 78 T CA -0.178 61.860 62.100 -0.102 0.000 0.944 78 T CB 1.163 69.959 68.868 -0.120 0.000 1.605 78 T HN 0.725 nan 8.240 nan 0.000 0.590 79 I N 0.919 121.399 120.570 -0.150 0.000 2.499 79 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 79 I C -0.925 175.117 176.117 -0.125 0.000 1.048 79 I CA -1.095 60.132 61.300 -0.122 0.000 1.062 79 I CB 2.209 40.116 38.000 -0.154 0.000 1.238 79 I HN 0.441 nan 8.210 nan 0.000 0.426 80 L N 6.592 127.774 121.223 -0.069 0.000 2.268 80 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 80 L C -0.262 176.591 176.870 -0.030 0.000 1.064 80 L CA -0.003 54.803 54.840 -0.056 0.000 0.824 80 L CB 0.803 42.844 42.059 -0.029 0.000 1.202 80 L HN 0.773 nan 8.230 nan 0.000 0.433 81 C N 4.968 124.245 119.300 -0.038 0.000 2.576 81 C HA 0.309 4.769 4.460 -0.000 0.000 0.401 81 C C 1.930 176.964 174.990 0.073 0.000 1.314 81 C CA 0.241 59.276 59.018 0.029 0.000 1.855 81 C CB 0.126 27.892 27.740 0.044 0.000 2.537 81 C HN 0.964 nan 8.230 nan 0.000 0.578 82 T N 1.431 116.035 114.554 0.083 0.000 3.023 82 T HA 0.278 4.628 4.350 -0.000 0.000 0.249 82 T C 0.458 175.205 174.700 0.079 0.000 1.050 82 T CA 0.654 62.796 62.100 0.071 0.000 1.088 82 T CB -0.106 68.792 68.868 0.050 0.000 0.946 82 T HN 1.172 nan 8.240 nan 0.000 0.480 83 S N 0.018 115.784 115.700 0.109 0.000 2.615 83 S HA 0.627 5.097 4.470 -0.000 0.000 0.268 83 S C -1.949 172.738 174.600 0.145 0.000 1.146 83 S CA -0.995 57.235 58.200 0.049 0.000 0.818 83 S CB 1.180 64.360 63.200 -0.034 0.000 1.111 83 S HN 0.915 nan 8.310 nan 0.000 0.465 84 Y N -1.084 119.259 120.300 0.072 0.000 2.677 84 Y HA 0.809 5.358 4.550 -0.000 0.000 0.334 84 Y C -1.285 174.637 175.900 0.037 0.000 1.196 84 Y CA -0.847 57.296 58.100 0.072 0.000 1.059 84 Y CB 0.971 39.506 38.460 0.125 0.000 1.315 84 Y HN 1.323 nan 8.280 nan 0.000 0.455 85 V N -0.755 119.244 119.914 0.142 0.000 3.012 85 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 85 V C -1.309 174.870 176.094 0.140 0.000 1.166 85 V CA -1.016 61.338 62.300 0.091 0.000 0.974 85 V CB 1.916 33.783 31.823 0.073 0.000 1.040 85 V HN 0.969 nan 8.190 nan 0.000 0.428 86 Q N 2.852 122.731 119.800 0.131 0.000 2.256 86 Q HA 0.547 4.887 4.340 -0.000 0.000 0.254 86 Q C -1.137 174.981 176.000 0.195 0.000 0.916 86 Q CA -0.595 55.262 55.803 0.090 0.000 0.932 86 Q CB 1.759 30.532 28.738 0.059 0.000 1.207 86 Q HN 0.707 nan 8.270 nan 0.000 0.426 87 F N 1.921 121.804 119.950 -0.112 0.000 2.459 87 F HA 0.121 4.648 4.527 -0.000 0.000 0.346 87 F C 0.820 176.559 175.800 -0.101 0.000 1.128 87 F CA -0.669 57.225 58.000 -0.175 0.000 1.268 87 F CB 0.461 39.253 39.000 -0.347 0.000 1.161 87 F HN 0.330 nan 8.300 nan 0.000 0.583 88 K N 2.663 123.075 120.400 0.020 0.000 2.383 88 K HA 0.092 4.412 4.320 -0.000 0.000 0.286 88 K C 0.011 176.638 176.600 0.046 0.000 1.051 88 K CA 0.293 56.584 56.287 0.007 0.000 0.974 88 K CB 0.282 32.751 32.500 -0.051 0.000 0.968 88 K HN 0.725 nan 8.250 nan 0.000 0.475 89 E N 2.775 123.021 120.200 0.078 0.000 2.846 89 E HA -0.044 4.306 4.350 -0.000 0.000 0.211 89 E C -0.205 176.452 176.600 0.094 0.000 0.975 89 E CA -0.010 56.457 56.400 0.111 0.000 1.211 89 E CB 0.582 30.359 29.700 0.129 0.000 1.052 89 E HN 0.724 nan 8.360 nan 0.000 0.487 90 D N 0.417 120.862 120.400 0.075 0.000 2.269 90 D HA -0.125 4.514 4.640 -0.000 0.000 0.208 90 D C 1.691 178.029 176.300 0.062 0.000 0.963 90 D CA 1.212 55.247 54.000 0.058 0.000 0.864 90 D CB 0.035 40.860 40.800 0.042 0.000 0.936 90 D HN 0.136 nan 8.370 nan 0.000 0.505 91 S N -1.566 114.202 115.700 0.114 0.000 2.613 91 S HA 0.112 4.582 4.470 -0.000 0.000 0.235 91 S C 0.015 174.615 174.600 -0.001 0.000 1.073 91 S CA -0.369 57.887 58.200 0.093 0.000 0.899 91 S CB -0.060 63.266 63.200 0.210 0.000 0.818 91 S HN 0.195 nan 8.310 nan 0.000 0.484 92 H N 2.263 121.355 119.070 0.036 0.000 2.744 92 H HA 0.653 5.209 4.556 -0.000 0.000 0.339 92 H C -3.118 172.257 175.328 0.079 0.000 1.004 92 H CA -1.682 54.395 56.048 0.048 0.000 1.257 92 H CB 1.120 30.910 29.762 0.048 0.000 1.552 92 H HN 0.199 nan 8.280 nan 0.000 0.522 93 P HA 0.019 nan 4.420 nan 0.000 0.271 93 P C -0.509 176.913 177.300 0.204 0.000 1.216 93 P CA -0.391 62.804 63.100 0.158 0.000 0.771 93 P CB 0.436 32.190 31.700 0.090 0.000 0.864 94 F N 2.986 122.992 119.950 0.094 0.000 2.471 94 F HA 0.095 4.622 4.527 -0.000 0.000 0.365 94 F C 0.697 176.551 175.800 0.091 0.000 1.095 94 F CA -0.650 57.411 58.000 0.103 0.000 1.174 94 F CB -0.053 39.046 39.000 0.164 0.000 1.105 94 F HN 0.210 nan 8.300 nan 0.000 0.535 95 D N 6.414 126.483 120.400 -0.552 0.000 2.398 95 D HA -0.040 4.600 4.640 -0.000 0.000 0.250 95 D C 1.097 177.023 176.300 -0.623 0.000 1.287 95 D CA 0.129 53.870 54.000 -0.432 0.000 0.992 95 D CB 0.205 40.834 40.800 -0.285 0.000 1.071 95 D HN 0.656 nan 8.370 nan 0.000 0.514 96 L N 3.897 124.925 121.223 -0.324 0.000 2.191 96 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 96 L C 2.100 178.967 176.870 -0.006 0.000 1.103 96 L CA 1.891 56.675 54.840 -0.093 0.000 0.769 96 L CB -0.480 41.624 42.059 0.077 0.000 0.908 96 L HN 0.479 nan 8.230 nan 0.000 0.438 97 G N -0.807 107.963 108.800 -0.050 0.000 2.402 97 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 97 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 97 G C 1.608 176.483 174.900 -0.041 0.000 1.162 97 G CA 0.702 45.785 45.100 -0.028 0.000 0.777 97 G HN 0.382 nan 8.290 nan 0.000 0.539 98 L N -0.682 120.495 121.223 -0.075 0.000 2.141 98 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 98 L C 2.562 179.412 176.870 -0.033 0.000 1.094 98 L CA 1.305 56.105 54.840 -0.066 0.000 0.763 98 L CB -0.281 41.724 42.059 -0.089 0.000 0.908 98 L HN 0.375 nan 8.230 nan 0.000 0.437 99 Y N 0.915 121.133 120.300 -0.137 0.000 2.145 99 Y HA -0.313 4.237 4.550 -0.000 0.000 0.286 99 Y C 2.513 178.404 175.900 -0.015 0.000 1.145 99 Y CA 2.082 60.169 58.100 -0.021 0.000 1.148 99 Y CB -0.559 37.965 38.460 0.107 0.000 0.981 99 Y HN 0.250 nan 8.280 nan 0.000 0.507 100 N N 0.132 118.766 118.700 -0.110 0.000 2.205 100 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 100 N C 1.471 176.864 175.510 -0.194 0.000 1.015 100 N CA 1.457 54.389 53.050 -0.197 0.000 0.862 100 N CB -0.018 38.433 38.487 -0.061 0.000 0.986 100 N HN 0.481 nan 8.380 nan 0.000 0.429 101 E N 0.575 120.695 120.200 -0.133 0.000 2.150 101 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 101 E C 1.802 178.324 176.600 -0.130 0.000 0.985 101 E CA 0.525 56.868 56.400 -0.096 0.000 0.814 101 E CB -0.235 29.427 29.700 -0.063 0.000 0.752 101 E HN 0.409 nan 8.360 nan 0.000 0.466 102 A N 0.889 123.587 122.820 -0.203 0.000 1.930 102 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 102 A C 2.587 179.995 177.584 -0.293 0.000 1.175 102 A CA 1.049 52.946 52.037 -0.235 0.000 0.627 102 A CB -0.555 18.313 19.000 -0.220 0.000 0.815 102 A HN 0.119 nan 8.150 nan 0.000 0.443 103 V N 0.232 119.900 119.914 -0.409 0.000 2.295 103 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 103 V C 2.463 178.530 176.094 -0.045 0.000 1.049 103 V CA 2.460 64.581 62.300 -0.299 0.000 1.024 103 V CB -0.666 30.905 31.823 -0.420 0.000 0.648 103 V HN 0.559 nan 8.190 nan 0.000 0.447 104 K N -0.392 119.972 120.400 -0.060 0.000 2.097 104 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 104 K C 1.986 178.652 176.600 0.110 0.000 1.049 104 K CA 1.317 57.625 56.287 0.035 0.000 0.933 104 K CB -0.204 32.299 32.500 0.006 0.000 0.717 104 K HN 0.321 nan 8.250 nan 0.000 0.442 105 I N 1.006 121.617 120.570 0.068 0.000 2.286 105 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 105 I C 2.222 178.453 176.117 0.189 0.000 1.104 105 I CA 1.356 62.763 61.300 0.178 0.000 1.397 105 I CB -0.752 37.225 38.000 -0.038 0.000 1.072 105 I HN 0.161 nan 8.210 nan 0.000 0.417 106 I N 0.348 120.886 120.570 -0.053 0.000 2.208 106 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 106 I C 2.322 178.349 176.117 -0.151 0.000 1.097 106 I CA 1.590 62.773 61.300 -0.195 0.000 1.363 106 I CB -0.490 37.246 38.000 -0.441 0.000 1.051 106 I HN 0.268 nan 8.210 nan 0.000 0.413 107 H N -0.518 118.593 119.070 0.069 0.000 2.548 107 H HA -0.042 4.514 4.556 -0.000 0.000 0.268 107 H C 1.296 176.676 175.328 0.087 0.000 0.975 107 H CA 0.733 56.839 56.048 0.097 0.000 1.195 107 H CB 0.025 29.840 29.762 0.088 0.000 1.397 107 H HN 0.212 nan 8.280 nan 0.000 0.572 108 D N -0.849 119.653 120.400 0.169 0.000 2.355 108 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 108 D C -0.390 175.811 176.300 -0.166 0.000 1.010 108 D CA 0.461 54.463 54.000 0.003 0.000 0.875 108 D CB 0.413 41.203 40.800 -0.017 0.000 0.966 108 D HN 0.235 nan 8.370 nan 0.000 0.512 109 F N 0.583 120.577 119.950 0.074 0.000 2.577 109 F HA 0.269 4.796 4.527 -0.000 0.000 0.342 109 F C -1.657 174.193 175.800 0.084 0.000 1.479 109 F CA -1.654 56.429 58.000 0.138 0.000 1.110 109 F CB 1.390 40.563 39.000 0.288 0.000 1.306 109 F HN -0.160 nan 8.300 nan 0.000 0.554 110 P HA -0.211 nan 4.420 nan 0.000 0.225 110 P C 1.195 178.485 177.300 -0.016 0.000 1.148 110 P CA 1.219 64.360 63.100 0.069 0.000 0.779 110 P CB 0.262 31.974 31.700 0.020 0.000 0.780 111 Q N -0.366 119.324 119.800 -0.183 0.000 2.369 111 Q HA -0.062 4.278 4.340 -0.000 0.000 0.206 111 Q C 1.043 176.756 176.000 -0.478 0.000 0.963 111 Q CA 1.152 56.703 55.803 -0.421 0.000 0.894 111 Q CB -0.920 27.414 28.738 -0.673 0.000 0.965 111 Q HN 0.334 nan 8.270 nan 0.000 0.475 112 F N -1.151 118.888 119.950 0.148 0.000 2.682 112 F HA 0.308 4.835 4.527 -0.000 0.000 0.308 112 F C -0.203 175.697 175.800 0.166 0.000 1.093 112 F CA -0.651 57.427 58.000 0.130 0.000 1.244 112 F CB 0.738 39.816 39.000 0.129 0.000 1.052 112 F HN -0.065 nan 8.300 nan 0.000 0.573 113 Y N 1.659 122.037 120.300 0.130 0.000 2.517 113 Y HA 0.362 4.912 4.550 -0.000 0.000 0.328 113 Y C -2.935 172.977 175.900 0.021 0.000 1.130 113 Y CA -2.749 55.393 58.100 0.069 0.000 1.280 113 Y CB 0.556 39.049 38.460 0.056 0.000 1.101 113 Y HN -0.147 nan 8.280 nan 0.000 0.610 114 P HA 0.161 nan 4.420 nan 0.000 0.271 114 P C -0.867 176.416 177.300 -0.028 0.000 1.216 114 P CA -0.177 62.908 63.100 -0.026 0.000 0.776 114 P CB 1.166 32.837 31.700 -0.048 0.000 0.881 115 L N 3.012 124.250 121.223 0.026 0.000 2.287 115 L HA 0.678 5.018 4.340 -0.000 0.000 0.280 115 L C 0.395 177.284 176.870 0.031 0.000 1.055 115 L CA 0.619 55.489 54.840 0.049 0.000 0.863 115 L CB -0.280 41.838 42.059 0.098 0.000 1.245 115 L HN 0.711 nan 8.230 nan 0.000 0.432 116 G N 4.347 113.154 108.800 0.011 0.000 2.347 116 G HA2 0.145 4.105 3.960 -0.000 0.000 0.224 116 G HA3 0.145 4.105 3.960 -0.000 0.000 0.224 116 G C -1.585 173.311 174.900 -0.006 0.000 1.318 116 G CA -0.135 44.970 45.100 0.009 0.000 1.016 116 G HN 0.928 nan 8.290 nan 0.000 0.469 117 I N 0.000 120.567 120.570 -0.006 0.000 2.984 117 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 117 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 117 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 117 I HN 0.000 nan 8.210 nan 0.000 0.494