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 1ic7_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SAYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWAG DATA SEQUENCE DYWGQGTLVT VSAA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.227 176.300 -0.122 0.000 2.045 1 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 V N 1.916 121.648 119.914 -0.303 0.000 2.509 2 V HA 0.494 4.615 4.120 0.001 0.000 0.284 2 V C 0.103 176.055 176.094 -0.236 0.000 1.047 2 V CA -0.186 61.902 62.300 -0.353 0.000 0.952 2 V CB 1.676 33.074 31.823 -0.707 0.000 0.988 2 V HN 0.536 nan 8.190 nan 0.000 0.469 3 Q N 4.929 124.662 119.800 -0.113 0.000 2.365 3 Q HA 0.733 5.073 4.340 0.001 0.000 0.269 3 Q C -2.008 173.976 176.000 -0.026 0.000 1.061 3 Q CA -0.750 55.030 55.803 -0.037 0.000 0.816 3 Q CB 2.098 30.826 28.738 -0.017 0.000 1.325 3 Q HN 0.688 nan 8.270 nan 0.000 0.446 4 L N 2.393 123.627 121.223 0.019 0.000 2.381 4 L HA 0.613 4.953 4.340 0.001 0.000 0.268 4 L C -0.989 175.884 176.870 0.004 0.000 0.997 4 L CA -0.961 53.874 54.840 -0.008 0.000 0.818 4 L CB 2.164 44.239 42.059 0.028 0.000 1.310 4 L HN 0.716 nan 8.230 nan 0.000 0.416 5 Q N 1.751 121.524 119.800 -0.045 0.000 2.263 5 Q HA 0.370 4.710 4.340 0.001 0.000 0.262 5 Q C -1.511 174.471 176.000 -0.030 0.000 0.984 5 Q CA -0.469 55.327 55.803 -0.012 0.000 0.813 5 Q CB 2.108 30.842 28.738 -0.007 0.000 1.299 5 Q HN 0.535 nan 8.270 nan 0.000 0.428 6 E N 1.113 121.323 120.200 0.017 0.000 2.349 6 E HA 0.723 5.073 4.350 0.001 0.000 0.265 6 E C -0.814 175.813 176.600 0.046 0.000 1.064 6 E CA -0.046 56.391 56.400 0.062 0.000 0.886 6 E CB 1.362 31.142 29.700 0.133 0.000 1.036 6 E HN 0.646 nan 8.360 nan 0.000 0.413 7 S N -0.140 115.591 115.700 0.053 0.000 2.565 7 S HA 0.910 5.381 4.470 0.001 0.000 0.269 7 S C -0.144 174.460 174.600 0.006 0.000 1.153 7 S CA -0.407 57.806 58.200 0.022 0.000 0.835 7 S CB 1.930 65.138 63.200 0.015 0.000 1.122 7 S HN 0.859 nan 8.310 nan 0.000 0.462 8 G N 0.567 109.354 108.800 -0.022 0.000 2.351 8 G HA2 0.483 4.443 3.960 0.001 0.000 0.279 8 G HA3 0.483 4.443 3.960 0.001 0.000 0.279 8 G C -3.362 171.503 174.900 -0.058 0.000 1.297 8 G CA -0.335 44.733 45.100 -0.053 0.000 0.886 8 G HN 0.838 nan 8.290 nan 0.000 0.493 9 P HA 0.353 nan 4.420 nan 0.000 0.277 9 P C 0.617 177.879 177.300 -0.063 0.000 1.240 9 P CA 0.282 63.344 63.100 -0.063 0.000 0.798 9 P CB 1.708 33.365 31.700 -0.070 0.000 0.979 10 S N 0.466 116.141 115.700 -0.041 0.000 2.517 10 S HA 0.168 4.639 4.470 0.001 0.000 0.214 10 S C 0.446 175.031 174.600 -0.025 0.000 0.991 10 S CA -0.131 58.050 58.200 -0.031 0.000 0.906 10 S CB -0.108 63.083 63.200 -0.015 0.000 0.789 10 S HN 0.322 nan 8.310 nan 0.000 0.513 11 L N 2.523 123.728 121.223 -0.030 0.000 2.436 11 L HA 0.766 5.106 4.340 0.001 0.000 0.268 11 L C -0.845 176.006 176.870 -0.031 0.000 0.974 11 L CA -1.033 53.794 54.840 -0.022 0.000 0.826 11 L CB 1.946 43.997 42.059 -0.014 0.000 1.291 11 L HN 0.243 nan 8.230 nan 0.000 0.406 12 V N 1.177 121.074 119.914 -0.028 0.000 3.160 12 V HA 0.704 4.824 4.120 0.001 0.000 0.310 12 V C -0.694 175.387 176.094 -0.020 0.000 1.181 12 V CA -1.072 61.207 62.300 -0.034 0.000 1.047 12 V CB 2.171 33.961 31.823 -0.054 0.000 1.068 12 V HN 0.673 nan 8.190 nan 0.000 0.441 13 K N 1.238 121.625 120.400 -0.022 0.000 2.118 13 K HA 0.576 4.896 4.320 0.001 0.000 0.254 13 K C -2.829 173.764 176.600 -0.013 0.000 0.961 13 K CA -1.873 54.406 56.287 -0.014 0.000 0.876 13 K CB 1.626 34.117 32.500 -0.016 0.000 1.077 13 K HN 0.497 nan 8.250 nan 0.000 0.440 14 P HA -0.035 nan 4.420 nan 0.000 0.264 14 P C -0.324 176.971 177.300 -0.009 0.000 1.183 14 P CA 0.511 63.609 63.100 -0.003 0.000 0.763 14 P CB 0.543 32.244 31.700 0.001 0.000 0.807 15 S N -1.244 114.451 115.700 -0.009 0.000 2.857 15 S HA -0.216 4.255 4.470 0.001 0.000 0.268 15 S C 0.611 175.197 174.600 -0.022 0.000 1.297 15 S CA 1.504 59.696 58.200 -0.013 0.000 1.280 15 S CB -1.784 61.408 63.200 -0.012 0.000 1.562 15 S HN 0.858 nan 8.310 nan 0.000 0.661 16 Q N 0.503 120.286 119.800 -0.027 0.000 2.222 16 Q HA 0.629 4.969 4.340 0.001 0.000 0.211 16 Q C -0.370 175.600 176.000 -0.049 0.000 1.013 16 Q CA -0.458 55.323 55.803 -0.038 0.000 0.993 16 Q CB 0.437 29.151 28.738 -0.041 0.000 1.151 16 Q HN 0.163 nan 8.270 nan 0.000 0.544 17 T N 1.797 116.315 114.554 -0.061 0.000 2.743 17 T HA 0.338 4.689 4.350 0.001 0.000 0.293 17 T C -0.693 173.946 174.700 -0.103 0.000 0.945 17 T CA -0.599 61.454 62.100 -0.079 0.000 1.030 17 T CB 0.516 69.337 68.868 -0.079 0.000 0.912 17 T HN 0.453 nan 8.240 nan 0.000 0.483 18 L N 3.979 125.124 121.223 -0.130 0.000 2.290 18 L HA 0.548 4.889 4.340 0.001 0.000 0.284 18 L C -0.229 176.511 176.870 -0.217 0.000 1.078 18 L CA 0.378 55.107 54.840 -0.185 0.000 0.815 18 L CB 0.860 42.773 42.059 -0.243 0.000 1.162 18 L HN 0.480 nan 8.230 nan 0.000 0.435 19 S N 5.815 121.393 115.700 -0.204 0.000 2.552 19 S HA 0.736 5.207 4.470 0.001 0.000 0.314 19 S C -0.933 173.546 174.600 -0.202 0.000 1.099 19 S CA -0.495 57.588 58.200 -0.194 0.000 1.070 19 S CB 1.235 64.351 63.200 -0.140 0.000 0.998 19 S HN 0.441 nan 8.310 nan 0.000 0.474 20 L N 2.445 123.516 121.223 -0.252 0.000 2.333 20 L HA 0.743 5.084 4.340 0.001 0.000 0.269 20 L C 0.414 177.302 176.870 0.031 0.000 1.010 20 L CA -0.288 54.433 54.840 -0.198 0.000 0.818 20 L CB 1.832 43.621 42.059 -0.450 0.000 1.306 20 L HN 0.706 nan 8.230 nan 0.000 0.430 21 T N 0.297 114.940 114.554 0.149 0.000 2.876 21 T HA 0.493 4.843 4.350 0.001 0.000 0.289 21 T C -1.064 173.692 174.700 0.094 0.000 1.014 21 T CA -0.481 61.742 62.100 0.205 0.000 0.986 21 T CB 1.155 70.193 68.868 0.283 0.000 1.021 21 T HN 0.694 nan 8.240 nan 0.000 0.458 22 c N 4.422 122.900 118.600 -0.204 0.000 2.301 22 c HA 0.769 5.340 4.570 0.001 0.000 0.323 22 c C 0.070 173.889 174.090 -0.451 0.000 1.265 22 c CA -0.355 55.687 56.329 -0.478 0.000 1.503 22 c CB -0.435 41.363 42.510 -1.186 0.000 2.195 22 c HN 0.967 nan 8.230 nan 0.000 0.477 23 S N 3.996 119.541 115.700 -0.258 0.000 2.508 23 S HA 0.591 5.062 4.470 0.001 0.000 0.284 23 S C -0.409 174.067 174.600 -0.207 0.000 1.192 23 S CA -0.499 57.580 58.200 -0.202 0.000 1.070 23 S CB 1.458 64.594 63.200 -0.106 0.000 1.004 23 S HN 0.671 nan 8.310 nan 0.000 0.493 24 V N 3.493 123.275 119.914 -0.221 0.000 2.417 24 V HA 0.490 4.611 4.120 0.001 0.000 0.291 24 V C 0.062 176.086 176.094 -0.117 0.000 1.024 24 V CA -0.436 61.737 62.300 -0.211 0.000 0.861 24 V CB 1.707 33.310 31.823 -0.366 0.000 0.985 24 V HN 0.915 nan 8.190 nan 0.000 0.436 25 T N 3.253 117.757 114.554 -0.083 0.000 2.841 25 T HA 0.692 5.042 4.350 0.001 0.000 0.283 25 T C 0.861 175.530 174.700 -0.051 0.000 1.000 25 T CA 0.533 62.600 62.100 -0.054 0.000 0.977 25 T CB 1.590 70.432 68.868 -0.042 0.000 0.979 25 T HN 1.181 nan 8.240 nan 0.000 0.446 26 G N 2.442 111.221 108.800 -0.034 0.000 2.436 26 G HA2 -0.115 3.845 3.960 0.001 0.000 0.204 26 G HA3 -0.115 3.845 3.960 0.001 0.000 0.204 26 G C -0.260 174.630 174.900 -0.016 0.000 1.026 26 G CA 0.156 45.234 45.100 -0.037 0.000 0.658 26 G HN 0.737 nan 8.290 nan 0.000 0.499 27 D N -0.476 119.928 120.400 0.007 0.000 2.615 27 D HA 0.598 5.238 4.640 0.001 0.000 0.267 27 D C -0.156 176.191 176.300 0.078 0.000 1.236 27 D CA 0.521 54.550 54.000 0.047 0.000 0.839 27 D CB 1.478 42.318 40.800 0.067 0.000 1.380 27 D HN 0.360 nan 8.370 nan 0.000 0.433 28 S N 0.460 116.220 115.700 0.098 0.000 2.601 28 S HA 0.207 4.677 4.470 0.001 0.000 0.271 28 S C 1.495 176.220 174.600 0.209 0.000 1.305 28 S CA -0.430 57.834 58.200 0.107 0.000 1.022 28 S CB 0.622 63.876 63.200 0.089 0.000 0.940 28 S HN 0.461 nan 8.310 nan 0.000 0.525 29 I N 3.359 124.029 120.570 0.166 0.000 2.700 29 I HA -0.104 4.066 4.170 0.001 0.000 0.261 29 I C 2.235 178.621 176.117 0.448 0.000 1.219 29 I CA 1.720 63.189 61.300 0.280 0.000 1.463 29 I CB -0.193 37.791 38.000 -0.027 0.000 1.092 29 I HN 0.956 nan 8.210 nan 0.000 0.452 30 T N -3.940 110.772 114.554 0.263 0.000 3.113 30 T HA 0.058 4.409 4.350 0.001 0.000 0.256 30 T C 1.566 176.382 174.700 0.192 0.000 1.131 30 T CA 0.738 62.972 62.100 0.222 0.000 1.074 30 T CB -0.156 68.802 68.868 0.149 0.000 0.944 30 T HN 0.155 nan 8.240 nan 0.000 0.516 31 S N 0.866 116.679 115.700 0.188 0.000 2.634 31 S HA 0.711 5.182 4.470 0.001 0.000 0.221 31 S C 0.627 175.229 174.600 0.004 0.000 0.952 31 S CA -0.093 58.163 58.200 0.094 0.000 0.930 31 S CB -0.123 63.129 63.200 0.087 0.000 0.780 31 S HN 0.871 nan 8.310 nan 0.000 0.498 32 A N 0.343 123.128 122.820 -0.059 0.000 2.529 32 A HA 0.779 5.099 4.320 0.001 0.000 0.296 32 A C -2.002 175.341 177.584 -0.403 0.000 1.205 32 A CA -0.618 51.154 52.037 -0.442 0.000 0.671 32 A CB 0.741 19.117 19.000 -1.038 0.000 1.301 32 A HN 0.157 nan 8.150 nan 0.000 0.450 33 Y N -1.173 118.666 120.300 -0.769 0.000 2.387 33 Y HA 0.618 5.169 4.550 0.001 0.000 0.336 33 Y C -0.785 174.651 175.900 -0.773 0.000 1.067 33 Y CA -1.642 56.138 58.100 -0.533 0.000 1.114 33 Y CB 1.257 39.468 38.460 -0.415 0.000 1.208 33 Y HN 0.672 nan 8.280 nan 0.000 0.458 34 W N 1.000 122.316 121.300 0.028 0.000 2.819 34 W HA 0.643 5.304 4.660 0.001 0.000 0.337 34 W C -0.426 176.034 176.519 -0.097 0.000 1.077 34 W CA -0.757 56.411 57.345 -0.297 0.000 1.226 34 W CB 2.148 30.895 29.460 -1.188 0.000 1.419 34 W HN 0.453 nan 8.180 nan 0.000 0.502 35 S N 0.947 116.752 115.700 0.175 0.000 2.627 35 S HA 0.760 5.230 4.470 0.001 0.000 0.283 35 S C -1.856 172.757 174.600 0.021 0.000 1.127 35 S CA -0.834 57.498 58.200 0.219 0.000 0.863 35 S CB 1.363 64.694 63.200 0.218 0.000 1.121 35 S HN 0.477 nan 8.310 nan 0.000 0.479 36 W N 0.693 122.093 121.300 0.167 0.000 2.785 36 W HA 0.770 5.431 4.660 0.001 0.000 0.333 36 W C -0.965 175.502 176.519 -0.087 0.000 1.062 36 W CA -0.519 56.889 57.345 0.106 0.000 1.233 36 W CB 1.704 31.290 29.460 0.209 0.000 1.413 36 W HN 0.608 nan 8.180 nan 0.000 0.489 37 I N 3.092 123.782 120.570 0.199 0.000 2.865 37 I HA 0.553 4.723 4.170 0.001 0.000 0.302 37 I C -0.431 175.775 176.117 0.148 0.000 1.140 37 I CA -1.143 60.186 61.300 0.048 0.000 1.021 37 I CB 2.116 40.104 38.000 -0.020 0.000 1.233 37 I HN 0.423 nan 8.210 nan 0.000 0.427 38 R N 2.983 123.458 120.500 -0.043 0.000 2.771 38 R HA 0.701 5.041 4.340 0.001 0.000 0.274 38 R C -1.361 174.754 176.300 -0.308 0.000 0.987 38 R CA -1.109 54.802 56.100 -0.314 0.000 0.908 38 R CB 2.063 31.802 30.300 -0.935 0.000 1.213 38 R HN 0.436 nan 8.270 nan 0.000 0.468 39 K N 2.652 122.885 120.400 -0.279 0.000 2.450 39 K HA 0.302 4.623 4.320 0.001 0.000 0.257 39 K C -1.300 175.147 176.600 -0.255 0.000 0.953 39 K CA -0.616 55.580 56.287 -0.151 0.000 0.844 39 K CB 0.819 33.405 32.500 0.143 0.000 1.103 39 K HN 0.400 nan 8.250 nan 0.000 0.429 40 F N 4.199 124.156 119.950 0.011 0.000 2.406 40 F HA 0.231 4.759 4.527 0.002 0.000 0.327 40 F C -1.090 174.723 175.800 0.022 0.000 1.153 40 F CA -1.918 56.085 58.000 0.005 0.000 1.218 40 F CB 0.233 39.239 39.000 0.009 0.000 1.215 40 F HN 0.566 nan 8.300 nan 0.000 0.570 41 P HA -0.175 nan 4.420 nan 0.000 0.219 41 P C 0.780 178.147 177.300 0.111 0.000 1.153 41 P CA 1.785 64.967 63.100 0.136 0.000 0.865 41 P CB 0.040 31.809 31.700 0.116 0.000 0.788 42 G N -0.940 107.929 108.800 0.116 0.000 4.178 42 G HA2 0.074 4.034 3.960 0.001 0.000 0.287 42 G HA3 0.074 4.034 3.960 0.001 0.000 0.287 42 G C -0.162 174.789 174.900 0.084 0.000 1.293 42 G CA -0.330 44.817 45.100 0.078 0.000 1.393 42 G HN 0.067 nan 8.290 nan 0.000 0.623 43 N N -0.131 118.626 118.700 0.094 0.000 2.708 43 N HA -0.162 4.578 4.740 0.001 0.000 0.249 43 N C 0.115 175.690 175.510 0.107 0.000 1.097 43 N CA 0.876 53.976 53.050 0.084 0.000 0.710 43 N CB -0.681 37.836 38.487 0.050 0.000 1.032 43 N HN 0.587 nan 8.380 nan 0.000 0.551 44 R N 0.355 120.959 120.500 0.175 0.000 2.254 44 R HA 0.527 4.867 4.340 0.001 0.000 0.318 44 R C 0.488 176.924 176.300 0.228 0.000 1.031 44 R CA -0.397 55.830 56.100 0.212 0.000 0.905 44 R CB 1.232 31.691 30.300 0.265 0.000 1.050 44 R HN 0.102 nan 8.270 nan 0.000 0.456 45 L N 1.913 123.231 121.223 0.158 0.000 2.343 45 L HA 0.386 4.727 4.340 0.001 0.000 0.275 45 L C 0.115 177.083 176.870 0.163 0.000 1.056 45 L CA -0.294 54.615 54.840 0.115 0.000 0.804 45 L CB 1.467 43.585 42.059 0.099 0.000 1.203 45 L HN 0.633 nan 8.230 nan 0.000 0.440 46 E N 1.705 121.973 120.200 0.113 0.000 2.246 46 E HA 0.211 4.562 4.350 0.001 0.000 0.266 46 E C -1.781 174.939 176.600 0.199 0.000 0.880 46 E CA -0.741 55.775 56.400 0.193 0.000 0.762 46 E CB 1.642 31.485 29.700 0.238 0.000 1.180 46 E HN 0.398 nan 8.360 nan 0.000 0.416 47 Y N 5.129 125.525 120.300 0.159 0.000 2.365 47 Y HA 0.168 4.718 4.550 0.001 0.000 0.340 47 Y C 0.823 176.858 175.900 0.226 0.000 1.016 47 Y CA 0.253 58.465 58.100 0.187 0.000 1.196 47 Y CB 0.799 39.358 38.460 0.165 0.000 1.167 47 Y HN 0.717 nan 8.280 nan 0.000 0.509 48 M N 3.299 123.081 119.600 0.303 0.000 2.299 48 M HA 0.264 4.745 4.480 0.001 0.000 0.264 48 M C 0.911 177.507 176.300 0.493 0.000 1.095 48 M CA 1.174 56.684 55.300 0.352 0.000 1.165 48 M CB 0.205 32.974 32.600 0.283 0.000 1.349 48 M HN 0.779 nan 8.290 nan 0.000 0.446 49 G N -0.862 108.299 108.800 0.601 0.000 2.322 49 G HA2 0.445 4.405 3.960 0.001 0.000 0.295 49 G HA3 0.445 4.405 3.960 0.001 0.000 0.295 49 G C -2.270 173.074 174.900 0.739 0.000 1.369 49 G CA -0.830 44.667 45.100 0.661 0.000 0.821 49 G HN 0.326 nan 8.290 nan 0.000 0.536 50 Y N -2.503 118.096 120.300 0.498 0.000 2.638 50 Y HA 0.816 5.366 4.550 0.001 0.000 0.335 50 Y C -1.383 174.671 175.900 0.255 0.000 1.155 50 Y CA -1.632 56.716 58.100 0.414 0.000 1.046 50 Y CB 1.717 40.472 38.460 0.491 0.000 1.303 50 Y HN 1.031 nan 8.280 nan 0.000 0.460 51 V N 2.766 122.874 119.914 0.324 0.000 2.540 51 V HA 0.800 4.921 4.120 0.001 0.000 0.302 51 V C -0.530 175.600 176.094 0.060 0.000 1.035 51 V CA 0.121 62.481 62.300 0.100 0.000 0.873 51 V CB 1.540 33.437 31.823 0.122 0.000 0.992 51 V HN 1.250 nan 8.190 nan 0.000 0.428 52 S N 5.206 120.802 115.700 -0.172 0.000 2.747 52 S HA 0.412 4.882 4.470 0.001 0.000 0.300 52 S C 0.749 175.128 174.600 -0.368 0.000 1.121 52 S CA 0.092 57.923 58.200 -0.615 0.000 0.995 52 S CB 1.081 63.717 63.200 -0.940 0.000 1.113 52 S HN 1.193 nan 8.310 nan 0.000 0.547 53 Y N 0.541 120.579 120.300 -0.436 0.000 2.333 53 Y HA -0.017 4.534 4.550 0.001 0.000 0.290 53 Y C 2.201 178.052 175.900 -0.081 0.000 1.144 53 Y CA 1.465 59.506 58.100 -0.098 0.000 1.228 53 Y CB -1.067 37.426 38.460 0.055 0.000 0.985 53 Y HN 0.674 nan 8.280 nan 0.000 0.542 54 S N -0.631 114.337 115.700 -1.220 0.000 2.522 54 S HA 0.247 4.717 4.470 0.001 0.000 0.227 54 S C 1.835 176.209 174.600 -0.376 0.000 0.986 54 S CA 0.624 58.332 58.200 -0.821 0.000 0.929 54 S CB -0.606 62.154 63.200 -0.733 0.000 0.769 54 S HN 1.187 nan 8.310 nan 0.000 0.529 55 G N 0.971 109.597 108.800 -0.291 0.000 2.201 55 G HA2 -0.231 3.730 3.960 0.001 0.000 0.212 55 G HA3 -0.231 3.730 3.960 0.001 0.000 0.212 55 G C 0.176 174.958 174.900 -0.196 0.000 0.994 55 G CA 0.011 45.011 45.100 -0.167 0.000 0.644 55 G HN 1.345 nan 8.290 nan 0.000 0.508 56 S N 0.661 116.201 115.700 -0.268 0.000 2.572 56 S HA 0.582 5.052 4.470 0.001 0.000 0.279 56 S C 0.329 174.704 174.600 -0.376 0.000 1.341 56 S CA 0.842 58.847 58.200 -0.325 0.000 1.043 56 S CB 1.518 64.522 63.200 -0.327 0.000 0.887 56 S HN 1.596 nan 8.310 nan 0.000 0.516 57 T N -0.152 114.081 114.554 -0.536 0.000 2.885 57 T HA 0.631 4.982 4.350 0.001 0.000 0.285 57 T C -1.316 172.787 174.700 -0.994 0.000 1.019 57 T CA -0.689 61.022 62.100 -0.648 0.000 1.010 57 T CB 0.629 69.089 68.868 -0.680 0.000 1.022 57 T HN 0.629 nan 8.240 nan 0.000 0.466 58 Y N 0.731 120.548 120.300 -0.804 0.000 2.391 58 Y HA 0.599 5.149 4.550 0.001 0.000 0.341 58 Y C -1.041 174.636 175.900 -0.371 0.000 0.965 58 Y CA -1.030 56.706 58.100 -0.607 0.000 1.067 58 Y CB 1.776 39.881 38.460 -0.592 0.000 1.199 58 Y HN 0.635 nan 8.280 nan 0.000 0.450 59 Y N 0.852 121.220 120.300 0.114 0.000 2.446 59 Y HA 0.268 4.819 4.550 0.001 0.000 0.345 59 Y C -0.014 175.986 175.900 0.166 0.000 0.984 59 Y CA -2.093 56.092 58.100 0.143 0.000 1.058 59 Y CB 1.487 40.001 38.460 0.090 0.000 1.220 59 Y HN 0.560 nan 8.280 nan 0.000 0.455 60 N N 3.638 122.559 118.700 0.369 0.000 2.497 60 N HA 0.140 4.880 4.740 0.001 0.000 0.271 60 N C -1.828 173.811 175.510 0.215 0.000 1.142 60 N CA -1.389 51.825 53.050 0.272 0.000 0.965 60 N CB 1.094 39.747 38.487 0.277 0.000 1.077 60 N HN 0.283 nan 8.380 nan 0.000 0.462 61 P HA -0.108 nan 4.420 nan 0.000 0.226 61 P C 0.949 178.316 177.300 0.113 0.000 1.153 61 P CA 0.755 63.934 63.100 0.132 0.000 0.777 61 P CB 0.046 31.811 31.700 0.109 0.000 0.794 62 S N -0.472 115.303 115.700 0.125 0.000 2.469 62 S HA -0.079 4.391 4.470 0.001 0.000 0.238 62 S C 1.679 176.343 174.600 0.106 0.000 0.998 62 S CA 0.802 59.068 58.200 0.110 0.000 0.957 62 S CB -1.498 61.781 63.200 0.132 0.000 0.764 62 S HN 0.142 nan 8.310 nan 0.000 0.514 63 L N 0.071 121.362 121.223 0.114 0.000 2.599 63 L HA 0.225 4.566 4.340 0.001 0.000 0.230 63 L C 0.448 177.350 176.870 0.053 0.000 1.141 63 L CA -0.141 54.751 54.840 0.087 0.000 0.877 63 L CB -0.430 41.677 42.059 0.080 0.000 1.009 63 L HN 0.066 nan 8.230 nan 0.000 0.447 64 K N 0.232 120.668 120.400 0.059 0.000 3.071 64 K HA -0.223 4.098 4.320 0.001 0.000 0.262 64 K C 0.707 177.323 176.600 0.027 0.000 0.977 64 K CA 0.837 57.150 56.287 0.044 0.000 0.721 64 K CB -2.192 30.328 32.500 0.033 0.000 1.293 64 K HN 0.393 nan 8.250 nan 0.000 0.475 65 S N -1.896 113.819 115.700 0.026 0.000 3.561 65 S HA -0.240 4.230 4.470 0.001 0.000 0.318 65 S C 0.942 175.511 174.600 -0.053 0.000 1.181 65 S CA 1.454 59.651 58.200 -0.005 0.000 0.916 65 S CB -0.657 62.556 63.200 0.022 0.000 0.966 65 S HN 0.545 nan 8.310 nan 0.000 0.550 66 R N -0.205 120.257 120.500 -0.064 0.000 2.334 66 R HA 0.378 4.718 4.340 0.001 0.000 0.216 66 R C 0.828 177.047 176.300 -0.135 0.000 0.905 66 R CA 0.249 56.304 56.100 -0.074 0.000 1.064 66 R CB 0.353 30.630 30.300 -0.038 0.000 1.046 66 R HN 0.638 nan 8.270 nan 0.000 0.508 67 I N -0.066 120.361 120.570 -0.238 0.000 2.498 67 I HA 0.260 4.430 4.170 0.001 0.000 0.301 67 I C -0.792 174.989 176.117 -0.561 0.000 0.984 67 I CA -0.399 60.687 61.300 -0.357 0.000 1.204 67 I CB 1.815 39.574 38.000 -0.402 0.000 1.362 67 I HN -0.150 nan 8.210 nan 0.000 0.471 68 S N 7.190 122.669 115.700 -0.369 0.000 2.548 68 S HA 0.618 5.089 4.470 0.001 0.000 0.276 68 S C -1.111 173.510 174.600 0.035 0.000 1.129 68 S CA -0.666 57.417 58.200 -0.196 0.000 0.931 68 S CB 1.134 64.294 63.200 -0.067 0.000 1.068 68 S HN 0.531 nan 8.310 nan 0.000 0.480 69 I N 4.203 124.955 120.570 0.303 0.000 2.406 69 I HA 0.476 4.647 4.170 0.001 0.000 0.290 69 I C 0.026 176.364 176.117 0.369 0.000 0.999 69 I CA -0.388 61.159 61.300 0.412 0.000 1.124 69 I CB 2.253 40.606 38.000 0.589 0.000 1.289 69 I HN 0.815 nan 8.210 nan 0.000 0.441 70 T N 3.279 118.065 114.554 0.386 0.000 2.901 70 T HA 0.740 5.090 4.350 0.001 0.000 0.293 70 T C -0.610 174.305 174.700 0.359 0.000 1.084 70 T CA -1.062 61.236 62.100 0.330 0.000 1.008 70 T CB 2.347 71.395 68.868 0.301 0.000 1.170 70 T HN 0.735 nan 8.240 nan 0.000 0.509 71 R N 0.041 120.696 120.500 0.258 0.000 2.837 71 R HA 0.749 5.090 4.340 0.001 0.000 0.271 71 R C -2.005 174.402 176.300 0.179 0.000 0.993 71 R CA -0.797 55.402 56.100 0.165 0.000 0.931 71 R CB 1.822 32.188 30.300 0.110 0.000 1.206 71 R HN 0.621 nan 8.270 nan 0.000 0.474 72 D N 0.996 121.462 120.400 0.110 0.000 2.421 72 D HA 0.206 4.847 4.640 0.001 0.000 0.254 72 D C 0.065 176.403 176.300 0.064 0.000 1.238 72 D CA -0.486 53.603 54.000 0.147 0.000 0.919 72 D CB 2.040 43.007 40.800 0.279 0.000 1.152 72 D HN 0.561 nan 8.370 nan 0.000 0.552 73 T N 0.994 115.586 114.554 0.063 0.000 2.720 73 T HA -0.131 4.220 4.350 0.001 0.000 0.268 73 T C 1.788 176.511 174.700 0.039 0.000 1.037 73 T CA 1.526 63.655 62.100 0.048 0.000 1.144 73 T CB 0.085 68.987 68.868 0.057 0.000 0.864 73 T HN 0.330 nan 8.240 nan 0.000 0.444 74 S N 0.765 116.493 115.700 0.046 0.000 2.370 74 S HA -0.071 4.399 4.470 0.001 0.000 0.226 74 S C 1.915 176.534 174.600 0.032 0.000 1.033 74 S CA 1.179 59.402 58.200 0.039 0.000 1.011 74 S CB -0.130 63.096 63.200 0.044 0.000 0.852 74 S HN 0.511 nan 8.310 nan 0.000 0.457 75 K N 0.727 121.151 120.400 0.040 0.000 2.393 75 K HA 0.196 4.517 4.320 0.001 0.000 0.193 75 K C 0.200 176.795 176.600 -0.008 0.000 1.026 75 K CA -0.113 56.192 56.287 0.030 0.000 1.064 75 K CB 0.015 32.557 32.500 0.070 0.000 0.833 75 K HN 0.294 nan 8.250 nan 0.000 0.521 76 N N 2.073 120.760 118.700 -0.021 0.000 2.738 76 N HA -0.202 4.539 4.740 0.001 0.000 0.249 76 N C -1.219 174.205 175.510 -0.143 0.000 1.047 76 N CA 0.453 53.462 53.050 -0.068 0.000 0.707 76 N CB -0.382 38.074 38.487 -0.052 0.000 0.937 76 N HN 0.371 nan 8.380 nan 0.000 0.545 77 Q N 0.045 119.740 119.800 -0.175 0.000 2.484 77 Q HA 0.593 4.933 4.340 0.001 0.000 0.285 77 Q C -1.103 174.624 176.000 -0.454 0.000 1.097 77 Q CA -0.831 54.774 55.803 -0.330 0.000 0.802 77 Q CB 1.709 30.252 28.738 -0.324 0.000 1.444 77 Q HN 0.357 nan 8.270 nan 0.000 0.429 78 Y N -1.882 117.982 120.300 -0.727 0.000 2.581 78 Y HA 0.742 5.293 4.550 0.001 0.000 0.345 78 Y C -1.781 173.796 175.900 -0.539 0.000 1.036 78 Y CA -1.213 56.501 58.100 -0.642 0.000 1.042 78 Y CB 1.025 39.310 38.460 -0.292 0.000 1.289 78 Y HN 0.522 nan 8.280 nan 0.000 0.471 79 Y N 1.469 121.990 120.300 0.368 0.000 2.570 79 Y HA 0.707 5.257 4.550 0.001 0.000 0.345 79 Y C -1.243 174.804 175.900 0.244 0.000 1.014 79 Y CA -1.417 56.833 58.100 0.250 0.000 1.063 79 Y CB 2.085 40.603 38.460 0.096 0.000 1.272 79 Y HN 0.734 nan 8.280 nan 0.000 0.477 80 L N 2.327 123.510 121.223 -0.067 0.000 2.356 80 L HA 0.605 4.946 4.340 0.001 0.000 0.277 80 L C -1.537 175.163 176.870 -0.284 0.000 0.996 80 L CA -0.447 54.107 54.840 -0.477 0.000 0.822 80 L CB 1.354 42.599 42.059 -1.356 0.000 1.256 80 L HN 0.559 nan 8.230 nan 0.000 0.413 81 D N 4.688 124.973 120.400 -0.192 0.000 2.391 81 D HA 0.449 5.089 4.640 0.001 0.000 0.245 81 D C -1.279 174.912 176.300 -0.181 0.000 1.069 81 D CA -0.030 53.868 54.000 -0.170 0.000 0.831 81 D CB 2.463 43.198 40.800 -0.108 0.000 1.204 81 D HN 0.383 nan 8.370 nan 0.000 0.503 82 L N 3.488 124.606 121.223 -0.175 0.000 2.342 82 L HA 0.370 4.711 4.340 0.001 0.000 0.276 82 L C -0.628 176.184 176.870 -0.096 0.000 0.997 82 L CA -0.511 54.252 54.840 -0.129 0.000 0.838 82 L CB 0.933 42.926 42.059 -0.110 0.000 1.224 82 L HN 0.125 nan 8.230 nan 0.000 0.416 83 N N 2.267 120.920 118.700 -0.078 0.000 2.483 83 N HA 0.249 4.990 4.740 0.001 0.000 0.269 83 N C 0.118 175.605 175.510 -0.038 0.000 1.209 83 N CA -0.041 52.974 53.050 -0.059 0.000 0.969 83 N CB 1.202 39.656 38.487 -0.055 0.000 1.173 83 N HN 0.626 nan 8.380 nan 0.000 0.475 84 S N -1.128 114.553 115.700 -0.032 0.000 3.550 84 S HA -0.125 4.345 4.470 0.001 0.000 0.372 84 S C 0.518 175.114 174.600 -0.008 0.000 0.966 84 S CA 0.360 58.549 58.200 -0.018 0.000 1.229 84 S CB -1.879 61.313 63.200 -0.013 0.000 0.917 84 S HN 0.511 nan 8.310 nan 0.000 0.496 85 V N -0.295 119.612 119.914 -0.011 0.000 2.999 85 V HA 0.701 4.821 4.120 0.001 0.000 0.307 85 V C 0.841 176.945 176.094 0.017 0.000 1.084 85 V CA 0.268 62.573 62.300 0.009 0.000 1.155 85 V CB 1.102 32.925 31.823 0.001 0.000 0.975 85 V HN 0.743 nan 8.190 nan 0.000 0.490 86 T N -0.760 113.816 114.554 0.036 0.000 2.773 86 T HA 0.453 4.803 4.350 0.001 0.000 0.278 86 T C 1.105 175.834 174.700 0.048 0.000 1.011 86 T CA 0.088 62.207 62.100 0.032 0.000 1.014 86 T CB 1.135 70.019 68.868 0.027 0.000 1.293 86 T HN 1.136 nan 8.240 nan 0.000 0.554 87 T N -1.159 113.419 114.554 0.039 0.000 2.962 87 T HA -0.064 4.286 4.350 0.001 0.000 0.270 87 T C 1.264 176.005 174.700 0.068 0.000 1.088 87 T CA 0.952 63.081 62.100 0.047 0.000 1.127 87 T CB -0.529 68.358 68.868 0.032 0.000 0.883 87 T HN 0.661 nan 8.240 nan 0.000 0.493 88 E N 1.824 122.060 120.200 0.060 0.000 2.409 88 E HA -0.059 4.292 4.350 0.001 0.000 0.198 88 E C 1.126 177.837 176.600 0.185 0.000 1.024 88 E CA 0.603 57.041 56.400 0.063 0.000 0.861 88 E CB -0.312 29.390 29.700 0.005 0.000 0.788 88 E HN 0.664 nan 8.360 nan 0.000 0.521 89 D N 1.103 121.618 120.400 0.192 0.000 2.340 89 D HA -0.002 4.639 4.640 0.001 0.000 0.220 89 D C -0.043 176.433 176.300 0.294 0.000 1.039 89 D CA 0.253 54.420 54.000 0.278 0.000 0.866 89 D CB 0.150 41.082 40.800 0.220 0.000 0.913 89 D HN -0.034 nan 8.370 nan 0.000 0.523 90 T N 1.487 116.181 114.554 0.233 0.000 2.853 90 T HA 0.414 4.765 4.350 0.001 0.000 0.298 90 T C 0.241 175.064 174.700 0.205 0.000 0.978 90 T CA 0.056 62.276 62.100 0.200 0.000 1.152 90 T CB 0.965 69.917 68.868 0.140 0.000 0.914 90 T HN 0.167 nan 8.240 nan 0.000 0.539 91 A N 3.278 126.191 122.820 0.154 0.000 2.490 91 A HA 0.636 4.957 4.320 0.001 0.000 0.292 91 A C -0.499 177.066 177.584 -0.031 0.000 1.047 91 A CA -1.005 50.997 52.037 -0.057 0.000 0.632 91 A CB 0.799 19.494 19.000 -0.508 0.000 1.323 91 A HN 0.555 nan 8.150 nan 0.000 0.448 92 T N 1.184 115.639 114.554 -0.165 0.000 2.799 92 T HA 0.605 4.955 4.350 0.001 0.000 0.286 92 T C -1.300 173.206 174.700 -0.322 0.000 0.973 92 T CA 0.424 62.425 62.100 -0.164 0.000 1.035 92 T CB 0.131 68.884 68.868 -0.192 0.000 0.932 92 T HN 0.339 nan 8.240 nan 0.000 0.469 93 Y N 1.913 122.050 120.300 -0.271 0.000 2.360 93 Y HA 0.539 5.089 4.550 0.001 0.000 0.337 93 Y C -0.431 175.395 175.900 -0.123 0.000 1.039 93 Y CA -0.972 57.073 58.100 -0.092 0.000 1.109 93 Y CB 1.141 39.596 38.460 -0.007 0.000 1.201 93 Y HN 0.589 nan 8.280 nan 0.000 0.458 94 Y N 1.343 121.870 120.300 0.379 0.000 2.485 94 Y HA 0.574 5.124 4.550 0.001 0.000 0.345 94 Y C -0.023 175.961 175.900 0.140 0.000 0.998 94 Y CA -1.309 56.971 58.100 0.299 0.000 1.059 94 Y CB 1.470 40.147 38.460 0.363 0.000 1.234 94 Y HN 0.710 nan 8.280 nan 0.000 0.461 95 c N 0.684 119.280 118.600 -0.007 0.000 2.399 95 c HA 1.040 5.611 4.570 0.001 0.000 0.348 95 c C -0.070 173.872 174.090 -0.247 0.000 1.183 95 c CA -0.740 55.278 56.329 -0.518 0.000 2.023 95 c CB 0.462 42.294 42.510 -1.131 0.000 2.361 95 c HN 1.061 nan 8.230 nan 0.000 0.521 96 A N 1.844 124.488 122.820 -0.294 0.000 2.608 96 A HA 0.722 5.042 4.320 0.001 0.000 0.292 96 A C -0.735 176.784 177.584 -0.107 0.000 1.066 96 A CA -0.679 51.107 52.037 -0.418 0.000 0.676 96 A CB 0.587 18.729 19.000 -1.430 0.000 1.277 96 A HN 1.173 nan 8.150 nan 0.000 0.413 97 N N -0.284 118.382 118.700 -0.056 0.000 2.467 97 N HA 0.239 4.979 4.740 0.001 0.000 0.262 97 N C 0.707 176.128 175.510 -0.148 0.000 1.234 97 N CA -0.216 52.750 53.050 -0.140 0.000 0.952 97 N CB 0.694 39.025 38.487 -0.261 0.000 1.158 97 N HN 0.848 nan 8.380 nan 0.000 0.463 98 W N 1.942 123.059 121.300 -0.306 0.000 2.338 98 W HA -0.184 4.477 4.660 0.001 0.000 0.304 98 W C 2.161 178.546 176.519 -0.225 0.000 1.212 98 W CA 1.881 59.090 57.345 -0.226 0.000 1.264 98 W CB -0.451 28.854 29.460 -0.258 0.000 1.142 98 W HN 0.731 nan 8.180 nan 0.000 0.512 99 A N 0.329 123.132 122.820 -0.028 0.000 2.076 99 A HA 0.107 4.428 4.320 0.001 0.000 0.220 99 A C 2.020 179.464 177.584 -0.233 0.000 1.160 99 A CA 1.974 53.909 52.037 -0.170 0.000 0.653 99 A CB -1.399 17.551 19.000 -0.083 0.000 0.801 99 A HN 1.118 nan 8.150 nan 0.000 0.455 100 G N -0.977 107.706 108.800 -0.195 0.000 2.176 100 G HA2 -0.329 3.631 3.960 0.001 0.000 0.253 100 G HA3 -0.329 3.631 3.960 0.001 0.000 0.253 100 G C 0.295 175.262 174.900 0.111 0.000 0.979 100 G CA 0.900 45.984 45.100 -0.027 0.000 0.641 100 G HN 0.629 nan 8.290 nan 0.000 0.530 101 D N -1.015 119.290 120.400 -0.158 0.000 2.249 101 D HA 0.248 4.889 4.640 0.001 0.000 0.205 101 D C 0.387 176.577 176.300 -0.184 0.000 0.962 101 D CA 0.866 54.704 54.000 -0.269 0.000 0.860 101 D CB 0.067 40.430 40.800 -0.728 0.000 0.955 101 D HN 0.532 nan 8.370 nan 0.000 0.505 102 Y N -0.668 119.726 120.300 0.157 0.000 2.331 102 Y HA 0.496 5.046 4.550 0.001 0.000 0.334 102 Y C -0.844 175.122 175.900 0.109 0.000 0.960 102 Y CA -1.527 56.684 58.100 0.185 0.000 1.130 102 Y CB 0.763 39.309 38.460 0.144 0.000 1.164 102 Y HN -0.168 nan 8.280 nan 0.000 0.458 103 W N 0.954 122.370 121.300 0.194 0.000 2.864 103 W HA 0.726 5.387 4.660 0.001 0.000 0.343 103 W C 0.402 177.006 176.519 0.142 0.000 1.109 103 W CA -1.109 56.313 57.345 0.128 0.000 1.192 103 W CB 1.878 31.358 29.460 0.032 0.000 1.426 103 W HN 0.715 nan 8.180 nan 0.000 0.529 104 G N 0.297 109.310 108.800 0.355 0.000 2.588 104 G HA2 0.297 4.258 3.960 0.001 0.000 0.281 104 G HA3 0.297 4.258 3.960 0.001 0.000 0.281 104 G C 0.491 175.605 174.900 0.355 0.000 1.236 104 G CA -0.332 44.923 45.100 0.258 0.000 0.969 104 G HN 0.608 nan 8.290 nan 0.000 0.504 105 Q N -1.195 118.752 119.800 0.244 0.000 2.369 105 Q HA 0.354 4.695 4.340 0.001 0.000 0.206 105 Q C 0.995 177.143 176.000 0.246 0.000 0.963 105 Q CA 0.969 56.909 55.803 0.228 0.000 0.894 105 Q CB -0.017 28.798 28.738 0.129 0.000 0.965 105 Q HN 1.674 nan 8.270 nan 0.000 0.475 106 G N -0.902 107.997 108.800 0.165 0.000 2.712 106 G HA2 -0.041 3.919 3.960 0.001 0.000 0.686 106 G HA3 -0.041 3.919 3.960 0.001 0.000 0.686 106 G C -0.847 173.974 174.900 -0.132 0.000 1.181 106 G CA -0.312 44.636 45.100 -0.252 0.000 0.762 106 G HN 0.332 nan 8.290 nan 0.000 0.641 107 T N 0.871 115.341 114.554 -0.139 0.000 2.921 107 T HA 0.565 4.915 4.350 0.001 0.000 0.297 107 T C -0.353 174.341 174.700 -0.011 0.000 1.013 107 T CA -0.386 61.692 62.100 -0.037 0.000 0.990 107 T CB 1.204 70.076 68.868 0.007 0.000 1.023 107 T HN 1.571 nan 8.240 nan 0.000 0.447 108 L N 6.402 127.623 121.223 -0.004 0.000 2.319 108 L HA 0.712 5.053 4.340 0.001 0.000 0.280 108 L C -0.957 175.940 176.870 0.044 0.000 1.099 108 L CA 0.089 54.947 54.840 0.029 0.000 0.828 108 L CB 0.767 42.836 42.059 0.018 0.000 1.150 108 L HN 0.439 nan 8.230 nan 0.000 0.442 109 V N 4.680 124.656 119.914 0.102 0.000 2.448 109 V HA 0.501 4.621 4.120 0.001 0.000 0.295 109 V C 0.034 176.173 176.094 0.075 0.000 1.025 109 V CA -0.448 61.879 62.300 0.045 0.000 0.859 109 V CB 1.836 33.624 31.823 -0.058 0.000 0.988 109 V HN 0.880 nan 8.190 nan 0.000 0.431 110 T N 4.378 118.954 114.554 0.037 0.000 2.823 110 T HA 0.550 4.901 4.350 0.001 0.000 0.279 110 T C -0.396 174.323 174.700 0.030 0.000 0.998 110 T CA -0.376 61.751 62.100 0.046 0.000 0.994 110 T CB 1.707 70.594 68.868 0.033 0.000 0.960 110 T HN 0.325 nan 8.240 nan 0.000 0.448 111 V N 3.970 123.910 119.914 0.044 0.000 2.328 111 V HA 0.698 4.818 4.120 0.001 0.000 0.278 111 V C 0.021 176.130 176.094 0.024 0.000 1.021 111 V CA -0.547 61.770 62.300 0.029 0.000 0.838 111 V CB 0.717 32.565 31.823 0.041 0.000 0.999 111 V HN 1.049 nan 8.190 nan 0.000 0.447 112 S N 3.793 119.501 115.700 0.013 0.000 2.537 112 S HA 0.764 5.235 4.470 0.001 0.000 0.270 112 S C -0.322 174.280 174.600 0.004 0.000 1.142 112 S CA -0.291 57.916 58.200 0.011 0.000 0.870 112 S CB 1.943 65.150 63.200 0.012 0.000 1.112 112 S HN 1.351 nan 8.310 nan 0.000 0.466 113 A N 1.892 124.714 122.820 0.004 0.000 2.535 113 A HA 0.641 4.962 4.320 0.001 0.000 0.290 113 A C 0.856 178.440 177.584 -0.001 0.000 1.270 113 A CA 0.548 52.586 52.037 0.000 0.000 0.937 113 A CB -1.900 17.100 19.000 0.001 0.000 1.096 113 A HN 2.425 nan 8.150 nan 0.000 0.534 114 A N 0.000 122.818 122.820 -0.003 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 114 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486