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 3ilm_1_C DATA FIRST_RESID 20 DATA SEQUENCE SDAHVLKSRL EWGEPAFTIL DVRDRSTYND GHIXGAXAXP IEDLVDRASS DATA SEQUENCE SLEKSRDIYV YGAGDEQTSQ AVNLLRSAGF EHVSELKGGL AAWKAIGGPT DATA SEQUENCE EGIIXXXXXX XXXXXNVVSR XQNHLENQKK EVLEHHH 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.686 174.600 0.143 0.000 1.055 20 S CA 0.000 58.285 58.200 0.142 0.000 1.107 20 S CB 0.000 63.327 63.200 0.211 0.000 0.593 21 D N 0.243 120.723 120.400 0.134 0.000 2.304 21 D HA 0.657 5.297 4.640 -0.000 0.000 0.250 21 D C 1.369 177.749 176.300 0.134 0.000 1.107 21 D CA 0.192 54.273 54.000 0.135 0.000 0.885 21 D CB 1.380 42.266 40.800 0.142 0.000 1.192 21 D HN 0.788 nan 8.370 nan 0.000 0.436 22 A N 3.121 126.008 122.820 0.113 0.000 1.948 22 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 22 A C 1.713 179.301 177.584 0.007 0.000 1.177 22 A CA 1.752 53.837 52.037 0.079 0.000 0.636 22 A CB -1.006 17.997 19.000 0.004 0.000 0.815 22 A HN 0.856 nan 8.150 nan 0.000 0.449 23 H N -1.172 117.905 119.070 0.011 0.000 2.422 23 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 23 H C 2.010 177.336 175.328 -0.003 0.000 1.098 23 H CA 1.520 57.557 56.048 -0.018 0.000 1.315 23 H CB -0.121 29.630 29.762 -0.017 0.000 1.382 23 H HN 0.297 nan 8.280 nan 0.000 0.523 24 V N 0.196 120.182 119.914 0.120 0.000 2.283 24 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 24 V C 2.350 178.407 176.094 -0.061 0.000 1.039 24 V CA 1.419 63.750 62.300 0.052 0.000 1.016 24 V CB -0.621 31.247 31.823 0.075 0.000 0.650 24 V HN 0.272 nan 8.190 nan 0.000 0.449 25 L N 0.725 121.861 121.223 -0.145 0.000 2.012 25 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 25 L C 2.461 179.270 176.870 -0.101 0.000 1.073 25 L CA 2.409 57.009 54.840 -0.400 0.000 0.748 25 L CB -0.850 40.969 42.059 -0.400 0.000 0.891 25 L HN 0.310 nan 8.230 nan 0.000 0.431 26 K N -1.259 119.225 120.400 0.139 0.000 2.074 26 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 26 K C 2.183 178.820 176.600 0.062 0.000 1.048 26 K CA 1.772 58.107 56.287 0.080 0.000 0.926 26 K CB -0.217 32.139 32.500 -0.239 0.000 0.713 26 K HN 0.382 nan 8.250 nan 0.000 0.444 27 S N 0.192 115.940 115.700 0.080 0.000 2.383 27 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 27 S C 1.735 176.448 174.600 0.187 0.000 1.026 27 S CA 0.783 59.109 58.200 0.211 0.000 0.981 27 S CB -0.092 63.208 63.200 0.166 0.000 0.818 27 S HN 0.336 nan 8.310 nan 0.000 0.472 28 R N 0.767 121.263 120.500 -0.007 0.000 2.092 28 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 28 R C 2.175 178.558 176.300 0.139 0.000 1.119 28 R CA 0.783 56.865 56.100 -0.029 0.000 0.970 28 R CB -0.749 29.227 30.300 -0.540 0.000 0.864 28 R HN 0.397 nan 8.270 nan 0.000 0.440 29 L N 0.792 122.055 121.223 0.065 0.000 2.072 29 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 29 L C 2.248 179.175 176.870 0.095 0.000 1.079 29 L CA 1.425 56.394 54.840 0.214 0.000 0.752 29 L CB -0.209 41.982 42.059 0.220 0.000 0.906 29 L HN 0.227 nan 8.230 nan 0.000 0.436 30 E N -1.313 118.875 120.200 -0.020 0.000 2.112 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 30 E C 1.548 177.883 176.600 -0.442 0.000 0.979 30 E CA 1.429 57.630 56.400 -0.332 0.000 0.814 30 E CB 0.068 29.419 29.700 -0.582 0.000 0.762 30 E HN 0.540 nan 8.360 nan 0.000 0.460 31 W N -0.149 121.188 121.300 0.062 0.000 2.773 31 W HA 0.312 4.972 4.660 -0.000 0.000 0.297 31 W C 1.028 177.593 176.519 0.077 0.000 1.050 31 W CA -0.264 57.115 57.345 0.057 0.000 1.467 31 W CB 0.134 29.615 29.460 0.035 0.000 0.977 31 W HN -0.090 nan 8.180 nan 0.000 0.573 32 G N 1.084 110.076 108.800 0.321 0.000 2.563 32 G HA2 0.395 4.355 3.960 -0.000 0.000 0.283 32 G HA3 0.395 4.355 3.960 -0.000 0.000 0.283 32 G C -0.345 174.698 174.900 0.239 0.000 1.309 32 G CA -0.589 44.676 45.100 0.274 0.000 1.022 32 G HN 0.018 nan 8.290 nan 0.000 0.501 33 E N 0.525 120.849 120.200 0.208 0.000 2.349 33 E HA 0.199 4.549 4.350 -0.000 0.000 0.265 33 E C -2.010 174.654 176.600 0.105 0.000 1.064 33 E CA -1.442 55.037 56.400 0.132 0.000 0.886 33 E CB 1.166 30.927 29.700 0.102 0.000 1.036 33 E HN 0.241 nan 8.360 nan 0.000 0.413 34 P HA 0.088 nan 4.420 nan 0.000 0.237 34 P C -0.807 176.371 177.300 -0.203 0.000 1.788 34 P CA 0.187 63.151 63.100 -0.226 0.000 1.061 34 P CB 0.021 31.623 31.700 -0.163 0.000 1.967 35 A N 2.507 125.254 122.820 -0.122 0.000 2.606 35 A HA 0.498 4.818 4.320 -0.000 0.000 0.290 35 A C -0.039 177.608 177.584 0.106 0.000 1.174 35 A CA -0.449 51.592 52.037 0.007 0.000 0.958 35 A CB -0.299 18.758 19.000 0.095 0.000 1.194 35 A HN 0.427 nan 8.150 nan 0.000 0.526 36 F N -3.444 116.564 119.950 0.098 0.000 2.643 36 F HA 0.859 5.386 4.527 -0.000 0.000 0.314 36 F C -0.684 175.185 175.800 0.115 0.000 1.096 36 F CA -0.998 57.094 58.000 0.154 0.000 0.953 36 F CB 1.026 40.225 39.000 0.332 0.000 1.345 36 F HN -0.233 nan 8.300 nan 0.000 0.468 37 T N 2.635 117.378 114.554 0.315 0.000 2.886 37 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 37 T C -0.765 174.115 174.700 0.299 0.000 1.012 37 T CA -0.442 61.756 62.100 0.164 0.000 0.982 37 T CB 1.513 70.390 68.868 0.016 0.000 1.018 37 T HN 0.588 nan 8.240 nan 0.000 0.451 38 I N 3.490 124.207 120.570 0.244 0.000 2.354 38 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 38 I C -1.053 175.109 176.117 0.074 0.000 0.989 38 I CA -0.977 60.453 61.300 0.216 0.000 1.188 38 I CB 1.299 39.421 38.000 0.203 0.000 1.342 38 I HN 0.195 nan 8.210 nan 0.000 0.457 39 L N 5.900 127.125 121.223 0.002 0.000 2.298 39 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 39 L C -0.153 176.521 176.870 -0.326 0.000 1.013 39 L CA -0.315 54.445 54.840 -0.135 0.000 0.824 39 L CB 1.049 43.014 42.059 -0.157 0.000 1.221 39 L HN 0.469 nan 8.230 nan 0.000 0.418 40 D N 2.998 123.156 120.400 -0.404 0.000 2.380 40 D HA 0.039 4.679 4.640 -0.000 0.000 0.230 40 D C 0.443 176.498 176.300 -0.408 0.000 1.154 40 D CA 0.018 53.566 54.000 -0.754 0.000 0.859 40 D CB 1.587 42.214 40.800 -0.288 0.000 1.045 40 D HN 0.263 nan 8.370 nan 0.000 0.495 41 V N 5.091 124.773 119.914 -0.388 0.000 3.620 41 V HA 0.096 4.216 4.120 -0.000 0.000 0.286 41 V C 1.083 177.096 176.094 -0.136 0.000 1.288 41 V CA 0.307 62.480 62.300 -0.212 0.000 1.178 41 V CB -0.651 31.076 31.823 -0.160 0.000 0.986 41 V HN 0.364 nan 8.190 nan 0.000 0.431 42 R N 0.484 120.912 120.500 -0.121 0.000 2.611 42 R HA 0.299 4.639 4.340 -0.000 0.000 0.243 42 R C 0.084 176.372 176.300 -0.020 0.000 1.260 42 R CA -0.260 55.820 56.100 -0.033 0.000 1.095 42 R CB 0.102 30.420 30.300 0.029 0.000 1.259 42 R HN 0.323 nan 8.270 nan 0.000 0.575 43 D N -0.449 119.960 120.400 0.015 0.000 2.382 43 D HA -0.007 4.632 4.640 -0.000 0.000 0.245 43 D C 0.873 177.196 176.300 0.039 0.000 1.120 43 D CA -0.051 53.958 54.000 0.015 0.000 0.890 43 D CB 0.993 41.809 40.800 0.027 0.000 1.201 43 D HN 0.319 nan 8.370 nan 0.000 0.433 44 R N 1.927 122.430 120.500 0.004 0.000 2.103 44 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 44 R C 1.905 178.270 176.300 0.108 0.000 1.142 44 R CA 2.118 58.223 56.100 0.009 0.000 0.960 44 R CB -0.321 29.960 30.300 -0.032 0.000 0.858 44 R HN 0.495 nan 8.270 nan 0.000 0.439 45 S N -0.974 114.775 115.700 0.081 0.000 2.368 45 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 45 S C 1.821 176.489 174.600 0.114 0.000 1.030 45 S CA 1.738 59.992 58.200 0.090 0.000 0.999 45 S CB -0.289 62.945 63.200 0.057 0.000 0.844 45 S HN 0.489 nan 8.310 nan 0.000 0.459 46 T N 0.861 115.483 114.554 0.113 0.000 2.867 46 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 46 T C 1.539 176.336 174.700 0.162 0.000 1.057 46 T CA 1.171 63.339 62.100 0.114 0.000 1.136 46 T CB -0.448 68.479 68.868 0.098 0.000 0.874 46 T HN 0.565 nan 8.240 nan 0.000 0.466 47 Y N 2.399 122.742 120.300 0.071 0.000 2.224 47 Y HA -0.146 4.403 4.550 -0.000 0.000 0.289 47 Y C 1.913 177.957 175.900 0.240 0.000 1.146 47 Y CA 1.351 59.523 58.100 0.121 0.000 1.182 47 Y CB -0.596 37.867 38.460 0.005 0.000 0.983 47 Y HN 0.265 nan 8.280 nan 0.000 0.524 48 N N -0.285 118.582 118.700 0.278 0.000 2.270 48 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 48 N C 0.766 176.308 175.510 0.054 0.000 1.016 48 N CA 0.945 54.104 53.050 0.181 0.000 0.870 48 N CB -0.096 38.504 38.487 0.188 0.000 0.979 48 N HN 0.322 nan 8.380 nan 0.000 0.431 49 D N -0.438 119.992 120.400 0.051 0.000 2.348 49 D HA 0.108 4.747 4.640 -0.000 0.000 0.216 49 D C 0.352 176.631 176.300 -0.035 0.000 0.970 49 D CA 0.636 54.644 54.000 0.012 0.000 0.889 49 D CB 0.213 41.031 40.800 0.030 0.000 0.912 49 D HN 0.292 nan 8.370 nan 0.000 0.524 50 G N 0.352 109.108 108.800 -0.073 0.000 1.950 50 G HA2 0.296 4.256 3.960 -0.000 0.000 0.231 50 G HA3 0.296 4.256 3.960 -0.000 0.000 0.231 50 G C -1.228 173.590 174.900 -0.136 0.000 1.685 50 G CA -0.959 44.049 45.100 -0.154 0.000 0.922 50 G HN 0.225 nan 8.290 nan 0.000 0.717 51 H N 1.352 120.301 119.070 -0.201 0.000 2.985 51 H HA 0.652 5.208 4.556 -0.000 0.000 0.360 51 H C -0.303 174.941 175.328 -0.140 0.000 1.221 51 H CA -0.971 54.975 56.048 -0.169 0.000 1.121 51 H CB 1.562 31.035 29.762 -0.482 0.000 1.854 51 H HN 0.415 nan 8.280 nan 0.000 0.551 60 I N 0.602 121.134 120.570 -0.063 0.000 2.194 60 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 60 I C 2.453 178.550 176.117 -0.034 0.000 1.093 60 I CA 2.264 63.536 61.300 -0.048 0.000 1.355 60 I CB -1.568 36.412 38.000 -0.034 0.000 1.046 60 I HN 0.674 nan 8.210 nan 0.000 0.413 61 E N 0.841 121.023 120.200 -0.030 0.000 2.208 61 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 61 E C 1.471 178.059 176.600 -0.020 0.000 1.014 61 E CA 2.166 58.553 56.400 -0.021 0.000 0.819 61 E CB -0.949 28.739 29.700 -0.020 0.000 0.735 61 E HN 0.797 nan 8.360 nan 0.000 0.469 62 D N -1.833 118.550 120.400 -0.028 0.000 2.594 62 D HA 0.118 4.758 4.640 -0.000 0.000 0.256 62 D C 1.493 177.777 176.300 -0.026 0.000 1.393 62 D CA 0.063 54.050 54.000 -0.021 0.000 0.797 62 D CB 0.383 41.170 40.800 -0.022 0.000 1.110 62 D HN 0.265 nan 8.370 nan 0.000 0.495 63 L N 1.326 122.526 121.223 -0.039 0.000 1.997 63 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 63 L C 2.076 178.931 176.870 -0.025 0.000 1.074 63 L CA 1.933 56.741 54.840 -0.054 0.000 0.763 63 L CB -0.894 41.126 42.059 -0.066 0.000 0.890 63 L HN 0.037 nan 8.230 nan 0.000 0.434 64 V N -0.279 119.642 119.914 0.012 0.000 2.490 64 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 64 V C 2.186 178.332 176.094 0.086 0.000 1.061 64 V CA 2.238 64.582 62.300 0.074 0.000 1.064 64 V CB -0.605 31.262 31.823 0.075 0.000 0.670 64 V HN 0.606 nan 8.190 nan 0.000 0.461 65 D N -0.288 120.140 120.400 0.047 0.000 2.084 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 65 D C 2.305 178.639 176.300 0.058 0.000 0.985 65 D CA 1.552 55.581 54.000 0.048 0.000 0.826 65 D CB -0.240 40.576 40.800 0.026 0.000 0.978 65 D HN 0.398 nan 8.370 nan 0.000 0.456 66 R N 0.469 120.987 120.500 0.029 0.000 2.073 66 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 66 R C 2.215 178.531 176.300 0.026 0.000 1.134 66 R CA 1.336 57.447 56.100 0.018 0.000 0.952 66 R CB -0.108 30.175 30.300 -0.028 0.000 0.850 66 R HN 0.086 nan 8.270 nan 0.000 0.433 67 A N 0.457 123.285 122.820 0.013 0.000 1.855 67 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 67 A C 2.136 179.845 177.584 0.207 0.000 1.191 67 A CA 1.958 53.991 52.037 -0.006 0.000 0.613 67 A CB -0.794 18.089 19.000 -0.195 0.000 0.829 67 A HN 0.541 nan 8.150 nan 0.000 0.442 68 S N 0.642 116.530 115.700 0.313 0.000 2.402 68 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 68 S C 1.968 176.684 174.600 0.193 0.000 1.030 68 S CA 1.998 60.350 58.200 0.252 0.000 1.003 68 S CB -0.833 62.445 63.200 0.130 0.000 0.813 68 S HN 0.938 nan 8.310 nan 0.000 0.477 69 S N 0.560 116.385 115.700 0.209 0.000 2.486 69 S HA 0.164 4.634 4.470 -0.000 0.000 0.220 69 S C 1.807 176.663 174.600 0.428 0.000 1.011 69 S CA 0.554 58.945 58.200 0.317 0.000 0.921 69 S CB -0.238 63.087 63.200 0.208 0.000 0.785 69 S HN 0.557 nan 8.310 nan 0.000 0.517 70 S N 0.007 115.826 115.700 0.198 0.000 2.497 70 S HA 0.395 4.865 4.470 -0.000 0.000 0.218 70 S C 0.193 174.720 174.600 -0.122 0.000 1.023 70 S CA -0.324 57.909 58.200 0.055 0.000 0.913 70 S CB -0.231 62.969 63.200 0.001 0.000 0.800 70 S HN 0.267 nan 8.310 nan 0.000 0.505 71 L N 2.098 123.155 121.223 -0.276 0.000 2.342 71 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 71 L C -0.201 176.343 176.870 -0.542 0.000 1.008 71 L CA -0.650 54.003 54.840 -0.312 0.000 0.818 71 L CB 1.478 43.466 42.059 -0.118 0.000 1.296 71 L HN 0.183 nan 8.230 nan 0.000 0.427 72 E N 1.018 121.039 120.200 -0.298 0.000 2.313 72 E HA 0.164 4.514 4.350 -0.000 0.000 0.276 72 E C 0.473 177.121 176.600 0.080 0.000 1.031 72 E CA -0.017 56.299 56.400 -0.140 0.000 0.857 72 E CB 0.819 30.525 29.700 0.009 0.000 1.040 72 E HN 0.360 nan 8.360 nan 0.000 0.408 73 K N 1.690 122.089 120.400 -0.001 0.000 2.515 73 K HA -0.056 4.264 4.320 -0.000 0.000 0.196 73 K C 1.209 177.904 176.600 0.158 0.000 1.038 73 K CA 0.985 57.278 56.287 0.010 0.000 0.967 73 K CB 0.092 32.383 32.500 -0.348 0.000 0.780 73 K HN 0.443 nan 8.250 nan 0.000 0.483 74 S N 0.755 116.544 115.700 0.148 0.000 2.503 74 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 74 S C 0.973 175.715 174.600 0.236 0.000 0.999 74 S CA -0.364 57.972 58.200 0.226 0.000 0.914 74 S CB -0.115 63.168 63.200 0.138 0.000 0.782 74 S HN 0.118 nan 8.310 nan 0.000 0.520 75 R N 3.178 123.775 120.500 0.161 0.000 2.480 75 R HA 0.077 4.416 4.340 -0.000 0.000 0.303 75 R C -1.228 175.137 176.300 0.108 0.000 0.985 75 R CA 0.065 56.227 56.100 0.103 0.000 1.051 75 R CB -0.541 29.795 30.300 0.061 0.000 0.935 75 R HN 0.081 nan 8.270 nan 0.000 0.410 76 D N 4.501 124.950 120.400 0.082 0.000 2.487 76 D HA 0.059 4.699 4.640 -0.000 0.000 0.243 76 D C -0.181 176.145 176.300 0.043 0.000 1.154 76 D CA 0.773 54.805 54.000 0.053 0.000 0.876 76 D CB 0.285 41.153 40.800 0.114 0.000 1.161 76 D HN 0.423 nan 8.370 nan 0.000 0.478 77 I N 3.177 123.686 120.570 -0.103 0.000 2.447 77 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 77 I C -0.854 175.133 176.117 -0.218 0.000 1.023 77 I CA -0.903 60.341 61.300 -0.092 0.000 1.083 77 I CB 1.225 39.131 38.000 -0.157 0.000 1.245 77 I HN 0.185 nan 8.210 nan 0.000 0.434 78 Y N 5.363 125.692 120.300 0.048 0.000 2.331 78 Y HA 0.567 5.117 4.550 -0.000 0.000 0.338 78 Y C 0.028 175.946 175.900 0.030 0.000 0.992 78 Y CA -0.758 57.364 58.100 0.035 0.000 1.121 78 Y CB 1.702 40.175 38.460 0.022 0.000 1.184 78 Y HN 0.172 nan 8.280 nan 0.000 0.469 79 V N 4.303 124.301 119.914 0.140 0.000 2.815 79 V HA 0.538 4.657 4.120 -0.000 0.000 0.314 79 V C -1.144 175.050 176.094 0.166 0.000 1.064 79 V CA -1.176 61.165 62.300 0.070 0.000 0.952 79 V CB 1.720 33.533 31.823 -0.018 0.000 1.020 79 V HN 0.644 nan 8.190 nan 0.000 0.439 80 Y N 0.939 121.239 120.300 -0.001 0.000 2.480 80 Y HA 0.870 5.420 4.550 -0.000 0.000 0.329 80 Y C -0.228 175.673 175.900 0.002 0.000 1.127 80 Y CA -0.465 57.634 58.100 -0.001 0.000 1.037 80 Y CB 1.300 39.747 38.460 -0.022 0.000 1.320 80 Y HN 0.795 nan 8.280 nan 0.000 0.446 81 G N 0.923 109.803 108.800 0.132 0.000 3.119 81 G HA2 0.560 4.520 3.960 -0.000 0.000 0.206 81 G HA3 0.560 4.520 3.960 -0.000 0.000 0.206 81 G C 0.257 175.246 174.900 0.149 0.000 1.313 81 G CA -0.704 44.429 45.100 0.056 0.000 1.010 81 G HN 1.143 nan 8.290 nan 0.000 0.578 82 A N -1.409 121.466 122.820 0.091 0.000 1.929 82 A HA 0.495 4.815 4.320 -0.000 0.000 0.216 82 A C 1.331 178.965 177.584 0.084 0.000 1.176 82 A CA 1.852 53.946 52.037 0.095 0.000 0.628 82 A CB -0.631 18.407 19.000 0.063 0.000 0.816 82 A HN 1.406 nan 8.150 nan 0.000 0.444 83 G N -3.673 105.168 108.800 0.069 0.000 2.733 83 G HA2 0.423 4.382 3.960 -0.000 0.000 0.288 83 G HA3 0.423 4.382 3.960 -0.000 0.000 0.288 83 G C 0.269 175.204 174.900 0.058 0.000 1.373 83 G CA 0.648 45.783 45.100 0.058 0.000 0.895 83 G HN 0.208 nan 8.290 nan 0.000 0.479 84 D N -1.028 119.402 120.400 0.050 0.000 2.178 84 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 84 D C 1.769 178.092 176.300 0.038 0.000 0.980 84 D CA 1.864 55.893 54.000 0.047 0.000 0.842 84 D CB -0.190 40.635 40.800 0.041 0.000 0.948 84 D HN 0.647 nan 8.370 nan 0.000 0.472 85 E N -0.466 119.753 120.200 0.032 0.000 2.028 85 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 85 E C 2.376 178.989 176.600 0.022 0.000 0.988 85 E CA 1.252 57.667 56.400 0.024 0.000 0.799 85 E CB -0.198 29.515 29.700 0.021 0.000 0.755 85 E HN 0.628 nan 8.360 nan 0.000 0.447 86 Q N -0.176 119.638 119.800 0.023 0.000 2.124 86 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 86 Q C 1.957 177.965 176.000 0.014 0.000 0.977 86 Q CA 2.070 57.882 55.803 0.016 0.000 0.850 86 Q CB 0.020 28.768 28.738 0.017 0.000 0.901 86 Q HN 0.278 nan 8.270 nan 0.000 0.429 87 T N 0.206 114.778 114.554 0.031 0.000 2.674 87 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 87 T C 1.964 176.678 174.700 0.024 0.000 1.039 87 T CA 1.671 63.793 62.100 0.036 0.000 1.150 87 T CB -0.364 68.546 68.868 0.070 0.000 0.864 87 T HN 0.533 nan 8.240 nan 0.000 0.427 88 S N 1.348 117.064 115.700 0.026 0.000 2.423 88 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 88 S C 2.092 176.699 174.600 0.011 0.000 1.014 88 S CA 0.941 59.152 58.200 0.019 0.000 0.965 88 S CB -0.461 62.752 63.200 0.022 0.000 0.785 88 S HN 0.549 nan 8.310 nan 0.000 0.495 89 Q N 1.246 121.052 119.800 0.009 0.000 2.123 89 Q HA 0.037 4.377 4.340 -0.000 0.000 0.199 89 Q C 2.263 178.261 176.000 -0.002 0.000 0.966 89 Q CA 1.176 56.981 55.803 0.004 0.000 0.845 89 Q CB -0.488 28.252 28.738 0.004 0.000 0.907 89 Q HN 0.704 nan 8.270 nan 0.000 0.439 90 A N -0.114 122.700 122.820 -0.009 0.000 1.930 90 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 90 A C 2.159 179.727 177.584 -0.027 0.000 1.175 90 A CA 1.333 53.355 52.037 -0.026 0.000 0.627 90 A CB -0.565 18.409 19.000 -0.043 0.000 0.815 90 A HN 0.294 nan 8.150 nan 0.000 0.443 91 V N 1.052 120.956 119.914 -0.017 0.000 2.307 91 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 91 V C 2.305 178.399 176.094 0.001 0.000 1.045 91 V CA 2.056 64.346 62.300 -0.016 0.000 1.024 91 V CB -0.949 30.870 31.823 -0.006 0.000 0.651 91 V HN 0.554 nan 8.190 nan 0.000 0.449 92 N N 0.382 119.086 118.700 0.006 0.000 2.069 92 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 92 N C 1.864 177.387 175.510 0.021 0.000 1.031 92 N CA 1.465 54.522 53.050 0.012 0.000 0.852 92 N CB -0.579 37.914 38.487 0.009 0.000 1.018 92 N HN 0.363 nan 8.380 nan 0.000 0.423 93 L N 0.861 122.095 121.223 0.018 0.000 2.013 93 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 93 L C 2.338 179.248 176.870 0.067 0.000 1.073 93 L CA 1.145 56.003 54.840 0.029 0.000 0.753 93 L CB -0.472 41.597 42.059 0.016 0.000 0.890 93 L HN 0.154 nan 8.230 nan 0.000 0.432 94 L N -1.125 120.141 121.223 0.071 0.000 2.056 94 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 94 L C 2.796 179.814 176.870 0.248 0.000 1.078 94 L CA 1.149 56.098 54.840 0.183 0.000 0.749 94 L CB -0.437 41.616 42.059 -0.011 0.000 0.901 94 L HN 0.195 nan 8.230 nan 0.000 0.433 95 R N -0.083 120.486 120.500 0.114 0.000 2.075 95 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 95 R C 2.561 178.886 176.300 0.041 0.000 1.126 95 R CA 1.719 57.864 56.100 0.075 0.000 0.963 95 R CB -0.351 29.964 30.300 0.026 0.000 0.858 95 R HN 0.442 nan 8.270 nan 0.000 0.435 96 S N 0.162 115.882 115.700 0.034 0.000 2.474 96 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 96 S C 1.887 176.488 174.600 0.002 0.000 0.997 96 S CA 0.838 59.044 58.200 0.010 0.000 0.949 96 S CB 0.173 63.379 63.200 0.010 0.000 0.766 96 S HN 0.332 nan 8.310 nan 0.000 0.517 97 A N 0.684 123.521 122.820 0.029 0.000 2.238 97 A HA 0.586 4.906 4.320 -0.000 0.000 0.208 97 A C 1.734 179.236 177.584 -0.137 0.000 1.177 97 A CA 0.558 52.591 52.037 -0.008 0.000 0.804 97 A CB -0.830 18.220 19.000 0.084 0.000 0.823 97 A HN 1.379 nan 8.150 nan 0.000 0.482 98 G N -2.095 106.626 108.800 -0.132 0.000 2.255 98 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.196 98 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.196 98 G C -0.053 174.680 174.900 -0.280 0.000 0.998 98 G CA -0.269 44.692 45.100 -0.230 0.000 0.656 98 G HN 0.249 nan 8.290 nan 0.000 0.490 99 F N 2.472 122.383 119.950 -0.065 0.000 2.502 99 F HA 0.411 4.938 4.527 -0.000 0.000 0.371 99 F C 1.562 177.289 175.800 -0.122 0.000 1.083 99 F CA 0.400 58.353 58.000 -0.079 0.000 1.174 99 F CB 0.865 39.825 39.000 -0.066 0.000 1.096 99 F HN 0.222 nan 8.300 nan 0.000 0.545 100 E N 1.731 121.915 120.200 -0.025 0.000 2.474 100 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 100 E C -0.120 176.094 176.600 -0.642 0.000 1.041 100 E CA 0.477 56.690 56.400 -0.311 0.000 0.874 100 E CB 0.155 29.618 29.700 -0.394 0.000 0.914 100 E HN 0.527 nan 8.360 nan 0.000 0.498 101 H N 0.276 119.376 119.070 0.050 0.000 2.712 101 H HA 0.249 4.805 4.556 -0.000 0.000 0.226 101 H C -0.945 174.335 175.328 -0.081 0.000 1.422 101 H CA -0.230 55.808 56.048 -0.016 0.000 1.270 101 H CB 0.291 30.045 29.762 -0.014 0.000 1.891 101 H HN -0.115 nan 8.280 nan 0.000 0.518 102 V N 1.711 121.615 119.914 -0.016 0.000 2.532 102 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 102 V C 0.397 176.434 176.094 -0.094 0.000 1.041 102 V CA -0.596 61.655 62.300 -0.083 0.000 0.926 102 V CB 1.841 33.627 31.823 -0.062 0.000 0.992 102 V HN 0.611 nan 8.190 nan 0.000 0.457 103 S N 1.800 117.417 115.700 -0.138 0.000 2.556 103 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 103 S C -1.035 173.560 174.600 -0.009 0.000 1.135 103 S CA -1.141 57.013 58.200 -0.078 0.000 0.858 103 S CB 1.875 65.007 63.200 -0.114 0.000 1.114 103 S HN 0.828 nan 8.310 nan 0.000 0.468 104 E N 1.476 121.703 120.200 0.044 0.000 2.283 104 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 104 E C -0.809 175.876 176.600 0.141 0.000 1.031 104 E CA -1.082 55.370 56.400 0.087 0.000 0.868 104 E CB 0.755 30.496 29.700 0.068 0.000 1.094 104 E HN 0.468 nan 8.360 nan 0.000 0.401 105 L N 2.270 123.592 121.223 0.164 0.000 2.334 105 L HA 0.182 4.522 4.340 -0.000 0.000 0.286 105 L C -0.179 176.758 176.870 0.111 0.000 1.108 105 L CA 0.228 55.157 54.840 0.149 0.000 0.875 105 L CB -0.673 41.454 42.059 0.112 0.000 1.246 105 L HN 0.767 nan 8.230 nan 0.000 0.439 106 K N 3.263 123.725 120.400 0.103 0.000 2.453 106 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 106 K C 1.214 177.857 176.600 0.072 0.000 1.045 106 K CA 0.337 56.673 56.287 0.082 0.000 1.059 106 K CB -0.492 32.055 32.500 0.079 0.000 0.901 106 K HN 1.248 nan 8.250 nan 0.000 0.475 107 G N 1.060 109.898 108.800 0.063 0.000 2.213 107 G HA2 0.151 4.111 3.960 -0.000 0.000 0.236 107 G HA3 0.151 4.111 3.960 -0.000 0.000 0.236 107 G C 1.525 176.455 174.900 0.049 0.000 0.991 107 G CA 0.792 45.923 45.100 0.052 0.000 0.629 107 G HN 2.540 nan 8.290 nan 0.000 0.517 108 G N -0.278 108.555 108.800 0.055 0.000 2.578 108 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.275 108 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.275 108 G C 1.065 175.932 174.900 -0.055 0.000 1.271 108 G CA 0.443 45.563 45.100 0.034 0.000 0.941 108 G HN 1.212 nan 8.290 nan 0.000 0.564 109 L N 0.290 121.447 121.223 -0.110 0.000 2.079 109 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 109 L C 3.422 180.307 176.870 0.025 0.000 1.081 109 L CA 2.433 57.193 54.840 -0.132 0.000 0.752 109 L CB -0.825 41.181 42.059 -0.089 0.000 0.896 109 L HN 0.873 nan 8.230 nan 0.000 0.433 110 A N -0.424 122.412 122.820 0.026 0.000 1.933 110 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 110 A C 2.419 180.018 177.584 0.025 0.000 1.175 110 A CA 1.644 53.698 52.037 0.028 0.000 0.628 110 A CB -0.575 18.440 19.000 0.025 0.000 0.814 110 A HN 0.474 nan 8.150 nan 0.000 0.444 111 A N -1.474 121.367 122.820 0.035 0.000 1.968 111 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 111 A C 2.067 179.659 177.584 0.014 0.000 1.169 111 A CA 1.142 53.192 52.037 0.022 0.000 0.638 111 A CB -0.776 18.247 19.000 0.038 0.000 0.812 111 A HN 0.858 nan 8.150 nan 0.000 0.446 112 W N 1.025 122.229 121.300 -0.160 0.000 2.379 112 W HA -0.126 4.534 4.660 -0.000 0.000 0.307 112 W C 1.633 178.053 176.519 -0.164 0.000 1.200 112 W CA 1.823 59.053 57.345 -0.192 0.000 1.297 112 W CB -0.185 29.128 29.460 -0.244 0.000 1.140 112 W HN 0.272 nan 8.180 nan 0.000 0.507 113 K N 0.187 120.574 120.400 -0.022 0.000 2.288 113 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 113 K C 2.144 178.649 176.600 -0.159 0.000 1.048 113 K CA 0.966 57.182 56.287 -0.119 0.000 0.956 113 K CB -0.290 32.202 32.500 -0.013 0.000 0.746 113 K HN 0.074 nan 8.250 nan 0.000 0.461 114 A N 1.578 124.322 122.820 -0.126 0.000 2.121 114 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 114 A C 1.769 179.255 177.584 -0.162 0.000 1.154 114 A CA 0.945 52.915 52.037 -0.112 0.000 0.679 114 A CB -0.556 18.404 19.000 -0.067 0.000 0.795 114 A HN 0.472 nan 8.150 nan 0.000 0.458 115 I N -5.962 114.440 120.570 -0.280 0.000 3.936 115 I HA 0.551 4.721 4.170 -0.000 0.000 0.330 115 I C 0.872 176.781 176.117 -0.347 0.000 1.509 115 I CA 0.333 61.442 61.300 -0.319 0.000 1.126 115 I CB 0.026 37.702 38.000 -0.540 0.000 1.115 115 I HN 0.262 nan 8.210 nan 0.000 0.424 116 G N 1.248 109.848 108.800 -0.332 0.000 2.132 116 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.234 116 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.234 116 G C 0.574 175.196 174.900 -0.463 0.000 0.989 116 G CA -0.231 44.681 45.100 -0.313 0.000 0.676 116 G HN 0.880 nan 8.290 nan 0.000 0.522 117 G N 0.480 108.785 108.800 -0.824 0.000 2.343 117 G HA2 0.535 4.495 3.960 -0.000 0.000 0.254 117 G HA3 0.535 4.495 3.960 -0.000 0.000 0.254 117 G C -1.667 172.964 174.900 -0.449 0.000 1.277 117 G CA -0.424 43.886 45.100 -1.317 0.000 0.909 117 G HN 0.280 nan 8.290 nan 0.000 0.502 118 P HA 0.317 nan 4.420 nan 0.000 0.274 118 P C -0.008 177.460 177.300 0.280 0.000 1.237 118 P CA -0.097 63.059 63.100 0.093 0.000 0.793 118 P CB 1.217 32.947 31.700 0.050 0.000 0.977 119 T N 1.102 115.715 114.554 0.098 0.000 2.900 119 T HA 0.345 4.695 4.350 -0.000 0.000 0.295 119 T C -0.811 173.812 174.700 -0.129 0.000 1.044 119 T CA -0.613 61.487 62.100 0.001 0.000 0.995 119 T CB 1.166 70.030 68.868 -0.008 0.000 1.072 119 T HN 0.313 nan 8.240 nan 0.000 0.473 120 E N 0.512 120.521 120.200 -0.320 0.000 2.207 120 E HA 0.665 5.015 4.350 -0.000 0.000 0.270 120 E C -0.316 175.962 176.600 -0.537 0.000 0.927 120 E CA -1.056 55.116 56.400 -0.381 0.000 0.799 120 E CB 2.022 31.493 29.700 -0.381 0.000 1.172 120 E HN 0.696 nan 8.360 nan 0.000 0.404 121 G N 1.500 110.128 108.800 -0.286 0.000 2.667 121 G HA2 0.543 4.503 3.960 -0.000 0.000 0.298 121 G HA3 0.543 4.503 3.960 -0.000 0.000 0.298 121 G C -1.124 173.728 174.900 -0.079 0.000 1.377 121 G CA -0.525 44.457 45.100 -0.197 0.000 0.964 121 G HN 0.284 nan 8.290 nan 0.000 0.493 122 I N 0.452 121.013 120.570 -0.016 0.000 2.713 122 I HA 0.626 4.796 4.170 -0.000 0.000 0.300 122 I C 0.384 176.513 176.117 0.020 0.000 1.009 122 I CA -0.312 61.006 61.300 0.031 0.000 1.305 122 I CB 1.386 39.436 38.000 0.084 0.000 1.430 122 I HN 0.453 nan 8.210 nan 0.000 0.546 136 V N 1.673 121.594 119.914 0.013 0.000 2.649 136 V HA 0.237 4.357 4.120 -0.000 0.000 0.248 136 V C 2.748 178.855 176.094 0.021 0.000 1.054 136 V CA 2.631 64.938 62.300 0.011 0.000 1.073 136 V CB -0.661 31.167 31.823 0.009 0.000 0.699 136 V HN 1.224 nan 8.190 nan 0.000 0.463 137 V N -2.111 117.822 119.914 0.030 0.000 2.270 137 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 137 V C 2.400 178.521 176.094 0.046 0.000 1.043 137 V CA 2.747 65.075 62.300 0.046 0.000 1.014 137 V CB -1.057 30.801 31.823 0.058 0.000 0.645 137 V HN 0.446 nan 8.190 nan 0.000 0.447 138 S N 0.071 115.791 115.700 0.033 0.000 2.383 138 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 138 S C 1.424 176.034 174.600 0.017 0.000 1.030 138 S CA 1.610 59.821 58.200 0.018 0.000 1.002 138 S CB -0.502 62.701 63.200 0.005 0.000 0.829 138 S HN 0.747 nan 8.310 nan 0.000 0.467 142 N N 0.404 119.124 118.700 0.034 0.000 2.043 142 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 142 N C 1.587 177.143 175.510 0.077 0.000 1.037 142 N CA 1.844 54.914 53.050 0.033 0.000 0.851 142 N CB -0.036 38.472 38.487 0.035 0.000 1.027 142 N HN 0.224 nan 8.380 nan 0.000 0.422 143 H N -0.389 118.683 119.070 0.004 0.000 2.352 143 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 143 H C 1.628 176.966 175.328 0.015 0.000 1.097 143 H CA 1.254 57.309 56.048 0.012 0.000 1.311 143 H CB -0.227 29.541 29.762 0.010 0.000 1.377 143 H HN 0.115 nan 8.280 nan 0.000 0.504 144 L N 0.849 122.087 121.223 0.024 0.000 2.056 144 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 144 L C 2.181 179.022 176.870 -0.048 0.000 1.078 144 L CA 1.655 56.477 54.840 -0.030 0.000 0.749 144 L CB -0.880 41.198 42.059 0.031 0.000 0.901 144 L HN 0.435 nan 8.230 nan 0.000 0.433 145 E N -0.656 119.528 120.200 -0.027 0.000 2.150 145 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 145 E C 1.601 178.178 176.600 -0.039 0.000 0.985 145 E CA 1.093 57.471 56.400 -0.035 0.000 0.814 145 E CB -0.226 29.449 29.700 -0.042 0.000 0.752 145 E HN 0.620 nan 8.360 nan 0.000 0.466 146 N N 0.544 119.223 118.700 -0.035 0.000 2.571 146 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 146 N C 1.212 176.697 175.510 -0.041 0.000 1.154 146 N CA 0.284 53.332 53.050 -0.003 0.000 0.907 146 N CB 0.179 38.679 38.487 0.021 0.000 0.977 146 N HN 0.181 nan 8.380 nan 0.000 0.449 147 Q N 0.072 119.816 119.800 -0.093 0.000 2.247 147 Q HA 0.131 4.471 4.340 -0.000 0.000 0.211 147 Q C -0.314 175.652 176.000 -0.056 0.000 0.861 147 Q CA 0.067 55.816 55.803 -0.091 0.000 0.949 147 Q CB 0.599 29.254 28.738 -0.138 0.000 1.115 147 Q HN 0.218 nan 8.270 nan 0.000 0.507 148 K N 0.964 121.333 120.400 -0.052 0.000 2.436 148 K HA -0.021 4.299 4.320 -0.000 0.000 0.275 148 K C 0.774 177.344 176.600 -0.049 0.000 0.999 148 K CA -0.159 56.097 56.287 -0.051 0.000 0.980 148 K CB 0.662 33.128 32.500 -0.058 0.000 0.919 148 K HN -0.191 nan 8.250 nan 0.000 0.484 149 K N 2.791 123.161 120.400 -0.050 0.000 2.034 149 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 149 K C 1.795 178.370 176.600 -0.041 0.000 1.051 149 K CA 2.104 58.366 56.287 -0.042 0.000 0.931 149 K CB -0.056 32.415 32.500 -0.048 0.000 0.715 149 K HN 0.722 nan 8.250 nan 0.000 0.446 150 E N 0.136 120.301 120.200 -0.058 0.000 2.160 150 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 150 E C 1.911 178.478 176.600 -0.055 0.000 0.991 150 E CA 1.611 57.980 56.400 -0.052 0.000 0.810 150 E CB -0.523 29.135 29.700 -0.069 0.000 0.742 150 E HN 0.176 nan 8.360 nan 0.000 0.466 151 V N 1.799 121.665 119.914 -0.080 0.000 2.379 151 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 151 V C 2.658 178.662 176.094 -0.150 0.000 1.044 151 V CA 1.268 63.481 62.300 -0.146 0.000 1.036 151 V CB -0.545 31.203 31.823 -0.125 0.000 0.664 151 V HN 0.167 nan 8.190 nan 0.000 0.453 152 L N -0.464 120.736 121.223 -0.040 0.000 2.083 152 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 152 L C 2.726 179.613 176.870 0.029 0.000 1.083 152 L CA 1.236 56.091 54.840 0.025 0.000 0.752 152 L CB -0.573 41.497 42.059 0.018 0.000 0.899 152 L HN 0.301 nan 8.230 nan 0.000 0.433 153 E N -0.650 119.559 120.200 0.014 0.000 2.106 153 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 153 E C 1.945 178.587 176.600 0.071 0.000 0.984 153 E CA 1.005 57.426 56.400 0.034 0.000 0.806 153 E CB -0.159 29.557 29.700 0.025 0.000 0.750 153 E HN 0.583 nan 8.360 nan 0.000 0.458 154 H N -0.300 118.728 119.070 -0.070 0.000 2.276 154 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 154 H C 1.846 177.180 175.328 0.011 0.000 1.073 154 H CA 1.594 57.604 56.048 -0.064 0.000 1.311 154 H CB -0.009 29.661 29.762 -0.154 0.000 1.379 154 H HN 0.327 nan 8.280 nan 0.000 0.494 155 H N -1.135 117.881 119.070 -0.089 0.000 2.460 155 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 155 H C 1.239 176.503 175.328 -0.107 0.000 1.103 155 H CA 0.587 56.543 56.048 -0.153 0.000 1.292 155 H CB -0.131 29.595 29.762 -0.060 0.000 1.376 155 H HN 0.539 nan 8.280 nan 0.000 0.531 156 H N 0.000 119.109 119.070 0.065 0.000 2.539 156 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 156 H CA 0.000 56.065 56.048 0.029 0.000 1.023 156 H CB 0.000 29.782 29.762 0.033 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496