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 1c08_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG 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 0.000 176.231 176.300 -0.116 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 2 V N 1.170 120.931 119.914 -0.254 0.000 2.439 2 V HA 0.457 4.578 4.120 0.001 0.000 0.282 2 V C -0.341 175.612 176.094 -0.234 0.000 1.039 2 V CA -0.258 61.849 62.300 -0.322 0.000 0.913 2 V CB 1.266 32.685 31.823 -0.672 0.000 0.983 2 V HN 0.336 nan 8.190 nan 0.000 0.460 3 Q N 4.385 124.119 119.800 -0.110 0.000 2.356 3 Q HA 0.695 5.036 4.340 0.001 0.000 0.270 3 Q C -1.675 174.317 176.000 -0.014 0.000 1.058 3 Q CA -0.861 54.922 55.803 -0.033 0.000 0.802 3 Q CB 2.703 31.433 28.738 -0.015 0.000 1.303 3 Q HN 0.432 nan 8.270 nan 0.000 0.444 4 L N 2.067 123.311 121.223 0.035 0.000 2.334 4 L HA 0.523 4.864 4.340 0.001 0.000 0.276 4 L C -0.832 176.045 176.870 0.011 0.000 1.014 4 L CA -0.341 54.508 54.840 0.014 0.000 0.815 4 L CB 1.879 43.983 42.059 0.074 0.000 1.268 4 L HN 0.598 nan 8.230 nan 0.000 0.428 5 Q N 1.379 121.156 119.800 -0.038 0.000 2.263 5 Q HA 0.499 4.839 4.340 0.001 0.000 0.262 5 Q C -1.468 174.516 176.000 -0.027 0.000 0.984 5 Q CA -0.516 55.282 55.803 -0.008 0.000 0.813 5 Q CB 1.604 30.339 28.738 -0.005 0.000 1.299 5 Q HN 0.502 nan 8.270 nan 0.000 0.428 6 E N 1.115 121.329 120.200 0.023 0.000 2.366 6 E HA 0.651 5.001 4.350 0.001 0.000 0.266 6 E C -0.778 175.850 176.600 0.048 0.000 1.051 6 E CA 0.004 56.444 56.400 0.067 0.000 0.884 6 E CB 1.263 31.046 29.700 0.139 0.000 1.006 6 E HN 0.620 nan 8.360 nan 0.000 0.417 7 S N 0.262 115.993 115.700 0.053 0.000 2.570 7 S HA 0.931 5.401 4.470 0.001 0.000 0.270 7 S C -0.032 174.574 174.600 0.010 0.000 1.149 7 S CA -0.346 57.868 58.200 0.024 0.000 0.837 7 S CB 2.049 65.259 63.200 0.016 0.000 1.124 7 S HN 0.860 nan 8.310 nan 0.000 0.465 8 G N 0.649 109.439 108.800 -0.016 0.000 2.339 8 G HA2 0.403 4.364 3.960 0.001 0.000 0.275 8 G HA3 0.403 4.364 3.960 0.001 0.000 0.275 8 G C -3.318 171.551 174.900 -0.052 0.000 1.323 8 G CA -0.338 44.736 45.100 -0.043 0.000 0.927 8 G HN 0.854 nan 8.290 nan 0.000 0.486 9 P HA 0.358 nan 4.420 nan 0.000 0.275 9 P C 0.619 177.882 177.300 -0.063 0.000 1.228 9 P CA 0.418 63.482 63.100 -0.060 0.000 0.786 9 P CB 1.681 33.341 31.700 -0.068 0.000 0.927 10 S N 1.030 116.706 115.700 -0.040 0.000 2.511 10 S HA 0.170 4.641 4.470 0.001 0.000 0.214 10 S C 0.377 174.963 174.600 -0.022 0.000 0.997 10 S CA -0.196 57.987 58.200 -0.028 0.000 0.908 10 S CB -0.162 63.030 63.200 -0.014 0.000 0.803 10 S HN 0.330 nan 8.310 nan 0.000 0.504 11 L N 2.474 123.680 121.223 -0.027 0.000 2.409 11 L HA 0.744 5.085 4.340 0.001 0.000 0.272 11 L C -0.946 175.907 176.870 -0.030 0.000 0.980 11 L CA -0.630 54.198 54.840 -0.020 0.000 0.826 11 L CB 2.112 44.164 42.059 -0.012 0.000 1.268 11 L HN 0.256 nan 8.230 nan 0.000 0.407 12 V N 1.059 120.957 119.914 -0.027 0.000 3.130 12 V HA 0.710 4.830 4.120 0.001 0.000 0.310 12 V C -0.869 175.213 176.094 -0.020 0.000 1.158 12 V CA -0.995 61.284 62.300 -0.034 0.000 1.029 12 V CB 2.111 33.902 31.823 -0.054 0.000 1.057 12 V HN 0.641 nan 8.190 nan 0.000 0.436 13 K N 1.241 121.628 120.400 -0.021 0.000 2.123 13 K HA 0.593 4.914 4.320 0.001 0.000 0.248 13 K C -2.850 173.743 176.600 -0.012 0.000 0.969 13 K CA -1.898 54.380 56.287 -0.013 0.000 0.882 13 K CB 1.545 34.037 32.500 -0.015 0.000 1.080 13 K HN 0.479 nan 8.250 nan 0.000 0.441 14 P HA 0.022 nan 4.420 nan 0.000 0.266 14 P C -0.267 177.028 177.300 -0.009 0.000 1.195 14 P CA 0.468 63.566 63.100 -0.003 0.000 0.768 14 P CB 0.580 32.281 31.700 0.001 0.000 0.838 15 S N -1.284 114.410 115.700 -0.009 0.000 2.691 15 S HA -0.216 4.255 4.470 0.001 0.000 0.262 15 S C 0.666 175.252 174.600 -0.023 0.000 1.284 15 S CA 1.518 59.709 58.200 -0.014 0.000 1.372 15 S CB -1.748 61.444 63.200 -0.013 0.000 1.693 15 S HN 0.848 nan 8.310 nan 0.000 0.647 16 Q N 0.665 120.448 119.800 -0.027 0.000 2.272 16 Q HA 0.612 4.953 4.340 0.001 0.000 0.192 16 Q C -0.307 175.664 176.000 -0.049 0.000 1.059 16 Q CA -0.346 55.434 55.803 -0.038 0.000 1.084 16 Q CB 0.381 29.095 28.738 -0.040 0.000 1.139 16 Q HN 0.172 nan 8.270 nan 0.000 0.593 17 T N 1.464 115.982 114.554 -0.061 0.000 2.767 17 T HA 0.397 4.747 4.350 0.001 0.000 0.284 17 T C -0.933 173.705 174.700 -0.103 0.000 0.973 17 T CA -0.621 61.431 62.100 -0.080 0.000 0.996 17 T CB 0.713 69.533 68.868 -0.080 0.000 0.927 17 T HN 0.443 nan 8.240 nan 0.000 0.456 18 L N 3.852 124.994 121.223 -0.134 0.000 2.275 18 L HA 0.625 4.965 4.340 0.001 0.000 0.288 18 L C -0.377 176.362 176.870 -0.219 0.000 1.046 18 L CA 0.224 54.952 54.840 -0.188 0.000 0.805 18 L CB 1.055 42.969 42.059 -0.242 0.000 1.193 18 L HN 0.498 nan 8.230 nan 0.000 0.426 19 S N 5.708 121.286 115.700 -0.204 0.000 2.502 19 S HA 0.788 5.259 4.470 0.001 0.000 0.304 19 S C -0.980 173.500 174.600 -0.201 0.000 1.097 19 S CA -0.499 57.587 58.200 -0.191 0.000 1.045 19 S CB 1.476 64.597 63.200 -0.131 0.000 1.019 19 S HN 0.461 nan 8.310 nan 0.000 0.481 20 L N 2.149 123.226 121.223 -0.243 0.000 2.354 20 L HA 0.733 5.074 4.340 0.001 0.000 0.264 20 L C 0.271 177.170 176.870 0.049 0.000 1.008 20 L CA -0.262 54.467 54.840 -0.185 0.000 0.819 20 L CB 2.002 43.799 42.059 -0.436 0.000 1.339 20 L HN 0.731 nan 8.230 nan 0.000 0.420 21 T N 0.333 114.975 114.554 0.147 0.000 2.863 21 T HA 0.467 4.817 4.350 0.001 0.000 0.285 21 T C -0.966 173.782 174.700 0.079 0.000 1.009 21 T CA -0.467 61.741 62.100 0.180 0.000 0.989 21 T CB 1.051 70.068 68.868 0.248 0.000 1.004 21 T HN 0.698 nan 8.240 nan 0.000 0.455 22 c N 4.493 122.960 118.600 -0.221 0.000 2.271 22 c HA 0.741 5.312 4.570 0.001 0.000 0.323 22 c C 0.229 174.046 174.090 -0.455 0.000 1.245 22 c CA -0.375 55.648 56.329 -0.509 0.000 1.548 22 c CB -0.660 41.069 42.510 -1.302 0.000 2.214 22 c HN 0.948 nan 8.230 nan 0.000 0.477 23 S N 4.036 119.581 115.700 -0.259 0.000 2.475 23 S HA 0.527 4.998 4.470 0.001 0.000 0.281 23 S C -0.283 174.199 174.600 -0.196 0.000 1.198 23 S CA -0.391 57.690 58.200 -0.199 0.000 1.063 23 S CB 1.243 64.379 63.200 -0.107 0.000 0.972 23 S HN 0.678 nan 8.310 nan 0.000 0.486 24 V N 3.896 123.678 119.914 -0.220 0.000 2.435 24 V HA 0.511 4.631 4.120 0.001 0.000 0.290 24 V C 0.248 176.268 176.094 -0.123 0.000 1.030 24 V CA -0.355 61.818 62.300 -0.212 0.000 0.881 24 V CB 1.908 33.498 31.823 -0.390 0.000 0.983 24 V HN 0.846 nan 8.190 nan 0.000 0.445 25 T N 3.065 117.569 114.554 -0.083 0.000 2.861 25 T HA 0.659 5.010 4.350 0.001 0.000 0.287 25 T C 0.730 175.399 174.700 -0.053 0.000 1.003 25 T CA 0.581 62.647 62.100 -0.056 0.000 0.977 25 T CB 1.519 70.361 68.868 -0.044 0.000 0.996 25 T HN 1.205 nan 8.240 nan 0.000 0.448 26 G N 2.476 111.254 108.800 -0.036 0.000 2.253 26 G HA2 -0.097 3.864 3.960 0.001 0.000 0.209 26 G HA3 -0.097 3.864 3.960 0.001 0.000 0.209 26 G C -0.255 174.637 174.900 -0.014 0.000 0.997 26 G CA 0.217 45.297 45.100 -0.033 0.000 0.640 26 G HN 0.781 nan 8.290 nan 0.000 0.496 27 D N -0.804 119.600 120.400 0.007 0.000 2.671 27 D HA 0.554 5.194 4.640 0.001 0.000 0.273 27 D C -0.109 176.231 176.300 0.067 0.000 1.264 27 D CA 0.550 54.577 54.000 0.045 0.000 0.788 27 D CB 1.043 41.882 40.800 0.066 0.000 1.324 27 D HN 0.438 nan 8.370 nan 0.000 0.424 28 S N -0.009 115.744 115.700 0.089 0.000 2.601 28 S HA 0.296 4.766 4.470 0.001 0.000 0.271 28 S C 1.888 176.595 174.600 0.179 0.000 1.305 28 S CA -0.414 57.840 58.200 0.090 0.000 1.022 28 S CB 0.340 63.588 63.200 0.080 0.000 0.940 28 S HN 0.427 nan 8.310 nan 0.000 0.525 29 I N 1.253 121.889 120.570 0.110 0.000 2.830 29 I HA 0.011 4.181 4.170 0.001 0.000 0.263 29 I C 1.998 178.361 176.117 0.410 0.000 1.230 29 I CA 1.265 62.678 61.300 0.189 0.000 1.480 29 I CB -1.353 36.549 38.000 -0.164 0.000 1.095 29 I HN 0.766 nan 8.210 nan 0.000 0.455 30 T N -2.431 112.270 114.554 0.245 0.000 3.113 30 T HA 0.043 4.393 4.350 0.001 0.000 0.263 30 T C 1.539 176.377 174.700 0.229 0.000 1.143 30 T CA 0.943 63.180 62.100 0.229 0.000 1.090 30 T CB -0.389 68.568 68.868 0.149 0.000 0.922 30 T HN 0.327 nan 8.240 nan 0.000 0.521 31 S N 0.948 116.788 115.700 0.234 0.000 2.634 31 S HA 0.255 4.726 4.470 0.001 0.000 0.221 31 S C -0.126 174.510 174.600 0.061 0.000 0.952 31 S CA -0.447 57.837 58.200 0.140 0.000 0.930 31 S CB -0.079 63.193 63.200 0.119 0.000 0.780 31 S HN 0.601 nan 8.310 nan 0.000 0.498 32 D N -1.029 119.407 120.400 0.060 0.000 2.768 32 D HA 0.286 4.926 4.640 0.001 0.000 0.327 32 D C -1.862 174.259 176.300 -0.298 0.000 1.302 32 D CA -0.456 53.342 54.000 -0.336 0.000 0.897 32 D CB 0.860 41.166 40.800 -0.824 0.000 1.420 32 D HN -0.112 nan 8.370 nan 0.000 0.494 33 Y N -0.203 119.648 120.300 -0.749 0.000 2.387 33 Y HA 0.552 5.102 4.550 0.001 0.000 0.336 33 Y C -0.342 175.093 175.900 -0.776 0.000 1.067 33 Y CA -1.129 56.658 58.100 -0.521 0.000 1.114 33 Y CB 1.041 39.252 38.460 -0.415 0.000 1.208 33 Y HN 0.198 nan 8.280 nan 0.000 0.458 34 W N 0.562 121.885 121.300 0.038 0.000 2.915 34 W HA 0.703 5.363 4.660 0.001 0.000 0.337 34 W C -0.520 175.929 176.519 -0.115 0.000 1.102 34 W CA -0.461 56.712 57.345 -0.287 0.000 1.224 34 W CB 2.123 30.896 29.460 -1.145 0.000 1.416 34 W HN 0.277 nan 8.180 nan 0.000 0.503 35 S N 0.399 116.208 115.700 0.182 0.000 2.704 35 S HA 0.646 5.116 4.470 0.001 0.000 0.296 35 S C -1.918 172.705 174.600 0.040 0.000 1.138 35 S CA -0.836 57.503 58.200 0.232 0.000 0.875 35 S CB 1.564 64.820 63.200 0.093 0.000 1.151 35 S HN 0.434 nan 8.310 nan 0.000 0.500 36 W N 0.845 122.240 121.300 0.158 0.000 2.957 36 W HA 0.709 5.370 4.660 0.001 0.000 0.336 36 W C -1.251 175.221 176.519 -0.078 0.000 1.087 36 W CA -0.311 57.101 57.345 0.112 0.000 1.235 36 W CB 1.000 30.591 29.460 0.218 0.000 1.399 36 W HN 0.339 nan 8.180 nan 0.000 0.480 37 I N 3.388 124.081 120.570 0.205 0.000 2.828 37 I HA 0.588 4.759 4.170 0.001 0.000 0.302 37 I C -0.331 175.897 176.117 0.185 0.000 1.101 37 I CA -1.185 60.153 61.300 0.064 0.000 1.031 37 I CB 2.144 40.148 38.000 0.006 0.000 1.231 37 I HN 0.399 nan 8.210 nan 0.000 0.427 38 R N 3.209 123.702 120.500 -0.012 0.000 2.725 38 R HA 0.680 5.021 4.340 0.001 0.000 0.277 38 R C -1.474 174.643 176.300 -0.304 0.000 0.987 38 R CA -1.043 54.876 56.100 -0.302 0.000 0.901 38 R CB 2.081 31.857 30.300 -0.875 0.000 1.207 38 R HN 0.511 nan 8.270 nan 0.000 0.463 39 K N 3.198 123.429 120.400 -0.281 0.000 2.358 39 K HA 0.305 4.625 4.320 0.001 0.000 0.260 39 K C -1.298 175.108 176.600 -0.322 0.000 0.956 39 K CA -0.634 55.549 56.287 -0.173 0.000 0.834 39 K CB 0.871 33.447 32.500 0.126 0.000 1.102 39 K HN 0.404 nan 8.250 nan 0.000 0.431 40 F N 4.356 124.309 119.950 0.004 0.000 2.406 40 F HA 0.235 4.763 4.527 0.001 0.000 0.327 40 F C -1.114 174.695 175.800 0.016 0.000 1.153 40 F CA -1.915 56.084 58.000 -0.001 0.000 1.218 40 F CB 0.291 39.295 39.000 0.006 0.000 1.215 40 F HN 0.583 nan 8.300 nan 0.000 0.570 41 P HA -0.194 nan 4.420 nan 0.000 0.219 41 P C 0.885 178.252 177.300 0.112 0.000 1.153 41 P CA 1.852 65.033 63.100 0.135 0.000 0.865 41 P CB 0.007 31.778 31.700 0.118 0.000 0.788 42 G N -1.349 107.523 108.800 0.121 0.000 3.882 42 G HA2 0.111 4.071 3.960 0.001 0.000 0.283 42 G HA3 0.111 4.071 3.960 0.001 0.000 0.283 42 G C -0.208 174.743 174.900 0.085 0.000 1.283 42 G CA -0.295 44.854 45.100 0.081 0.000 1.402 42 G HN 0.106 nan 8.290 nan 0.000 0.618 43 N N -0.447 118.308 118.700 0.092 0.000 2.735 43 N HA -0.184 4.557 4.740 0.001 0.000 0.248 43 N C 0.444 176.015 175.510 0.101 0.000 1.083 43 N CA 0.924 54.020 53.050 0.078 0.000 0.703 43 N CB -0.714 37.800 38.487 0.046 0.000 1.005 43 N HN 0.688 nan 8.380 nan 0.000 0.550 44 R N 0.838 121.440 120.500 0.170 0.000 2.338 44 R HA 0.536 4.877 4.340 0.001 0.000 0.317 44 R C -0.807 175.631 176.300 0.229 0.000 0.968 44 R CA -0.541 55.689 56.100 0.217 0.000 0.849 44 R CB 0.702 31.150 30.300 0.247 0.000 1.128 44 R HN 0.152 nan 8.270 nan 0.000 0.448 45 L N 3.157 124.477 121.223 0.160 0.000 2.322 45 L HA 0.454 4.794 4.340 0.001 0.000 0.279 45 L C -0.196 176.775 176.870 0.168 0.000 1.036 45 L CA -0.457 54.451 54.840 0.115 0.000 0.807 45 L CB 1.776 43.893 42.059 0.096 0.000 1.226 45 L HN 0.709 nan 8.230 nan 0.000 0.433 46 E N 1.913 122.188 120.200 0.124 0.000 2.246 46 E HA 0.203 4.553 4.350 0.001 0.000 0.266 46 E C -1.758 174.960 176.600 0.196 0.000 0.880 46 E CA -0.735 55.785 56.400 0.200 0.000 0.762 46 E CB 1.604 31.456 29.700 0.253 0.000 1.180 46 E HN 0.414 nan 8.360 nan 0.000 0.416 47 Y N 5.260 125.659 120.300 0.164 0.000 2.393 47 Y HA 0.106 4.657 4.550 0.001 0.000 0.338 47 Y C 1.006 177.043 175.900 0.230 0.000 1.029 47 Y CA 0.452 58.666 58.100 0.190 0.000 1.239 47 Y CB 0.714 39.274 38.460 0.167 0.000 1.170 47 Y HN 0.704 nan 8.280 nan 0.000 0.515 48 M N 3.208 122.988 119.600 0.299 0.000 2.299 48 M HA 0.252 4.732 4.480 0.001 0.000 0.264 48 M C 0.951 177.544 176.300 0.488 0.000 1.095 48 M CA 1.165 56.674 55.300 0.349 0.000 1.165 48 M CB 0.129 32.906 32.600 0.295 0.000 1.349 48 M HN 0.773 nan 8.290 nan 0.000 0.446 49 G N -0.754 108.400 108.800 0.590 0.000 2.322 49 G HA2 0.439 4.399 3.960 0.001 0.000 0.295 49 G HA3 0.439 4.399 3.960 0.001 0.000 0.295 49 G C -2.288 173.042 174.900 0.716 0.000 1.369 49 G CA -0.823 44.667 45.100 0.650 0.000 0.821 49 G HN 0.332 nan 8.290 nan 0.000 0.536 50 Y N -1.989 118.606 120.300 0.492 0.000 2.609 50 Y HA 0.782 5.332 4.550 0.001 0.000 0.336 50 Y C -0.784 175.269 175.900 0.254 0.000 1.129 50 Y CA -1.688 56.659 58.100 0.411 0.000 1.040 50 Y CB 1.402 40.154 38.460 0.487 0.000 1.310 50 Y HN 0.700 nan 8.280 nan 0.000 0.460 51 V N 1.685 121.789 119.914 0.316 0.000 2.495 51 V HA 0.765 4.886 4.120 0.001 0.000 0.298 51 V C 0.003 176.142 176.094 0.074 0.000 1.031 51 V CA -0.373 61.991 62.300 0.107 0.000 0.871 51 V CB 0.881 32.774 31.823 0.117 0.000 0.988 51 V HN 1.044 nan 8.190 nan 0.000 0.432 52 S N 3.120 118.734 115.700 -0.144 0.000 2.747 52 S HA 0.479 4.950 4.470 0.001 0.000 0.300 52 S C 0.841 175.250 174.600 -0.318 0.000 1.121 52 S CA -0.129 57.732 58.200 -0.565 0.000 0.995 52 S CB 1.062 63.748 63.200 -0.857 0.000 1.113 52 S HN 1.010 nan 8.310 nan 0.000 0.547 53 Y N 0.560 120.637 120.300 -0.371 0.000 2.256 53 Y HA -0.030 4.521 4.550 0.001 0.000 0.288 53 Y C 2.143 178.016 175.900 -0.046 0.000 1.155 53 Y CA 1.458 59.532 58.100 -0.042 0.000 1.203 53 Y CB -1.189 37.335 38.460 0.107 0.000 0.980 53 Y HN 0.669 nan 8.280 nan 0.000 0.530 54 S N -0.696 114.332 115.700 -1.120 0.000 2.561 54 S HA 0.299 4.770 4.470 0.001 0.000 0.225 54 S C 1.819 176.206 174.600 -0.354 0.000 0.977 54 S CA 0.465 58.191 58.200 -0.791 0.000 0.926 54 S CB -0.588 62.175 63.200 -0.728 0.000 0.769 54 S HN 1.184 nan 8.310 nan 0.000 0.533 55 G N 1.104 109.748 108.800 -0.259 0.000 2.195 55 G HA2 -0.262 3.698 3.960 0.001 0.000 0.224 55 G HA3 -0.262 3.698 3.960 0.001 0.000 0.224 55 G C 0.229 175.022 174.900 -0.177 0.000 0.990 55 G CA 0.059 45.070 45.100 -0.147 0.000 0.639 55 G HN 1.313 nan 8.290 nan 0.000 0.514 56 S N 0.362 115.914 115.700 -0.247 0.000 2.584 56 S HA 0.624 5.094 4.470 0.001 0.000 0.270 56 S C 0.256 174.645 174.600 -0.352 0.000 1.346 56 S CA 0.847 58.868 58.200 -0.299 0.000 1.018 56 S CB 1.644 64.658 63.200 -0.311 0.000 0.899 56 S HN 1.694 nan 8.310 nan 0.000 0.542 57 T N -0.852 113.378 114.554 -0.540 0.000 2.900 57 T HA 0.631 4.982 4.350 0.001 0.000 0.295 57 T C -1.523 172.551 174.700 -1.044 0.000 1.044 57 T CA -0.668 61.035 62.100 -0.661 0.000 0.995 57 T CB 0.745 69.198 68.868 -0.690 0.000 1.072 57 T HN 0.613 nan 8.240 nan 0.000 0.473 58 Y N 0.813 120.619 120.300 -0.823 0.000 2.361 58 Y HA 0.623 5.174 4.550 0.001 0.000 0.337 58 Y C -1.110 174.538 175.900 -0.421 0.000 0.965 58 Y CA -0.975 56.751 58.100 -0.624 0.000 1.091 58 Y CB 1.787 39.842 38.460 -0.675 0.000 1.182 58 Y HN 0.655 nan 8.280 nan 0.000 0.450 59 Y N 1.112 121.480 120.300 0.113 0.000 2.485 59 Y HA 0.298 4.849 4.550 0.001 0.000 0.345 59 Y C 0.081 176.084 175.900 0.170 0.000 0.998 59 Y CA -2.029 56.159 58.100 0.147 0.000 1.059 59 Y CB 1.241 39.757 38.460 0.093 0.000 1.234 59 Y HN 0.528 nan 8.280 nan 0.000 0.461 60 N N 3.293 122.218 118.700 0.374 0.000 2.497 60 N HA 0.109 4.849 4.740 0.001 0.000 0.268 60 N C -2.005 173.636 175.510 0.219 0.000 1.171 60 N CA -1.436 51.779 53.050 0.275 0.000 0.948 60 N CB 1.420 40.072 38.487 0.276 0.000 1.069 60 N HN 0.315 nan 8.380 nan 0.000 0.460 61 P HA -0.080 nan 4.420 nan 0.000 0.223 61 P C 1.199 178.567 177.300 0.113 0.000 1.151 61 P CA 0.894 64.074 63.100 0.133 0.000 0.787 61 P CB 0.104 31.870 31.700 0.110 0.000 0.788 62 S N -0.871 114.903 115.700 0.124 0.000 2.465 62 S HA -0.099 4.371 4.470 0.001 0.000 0.241 62 S C 1.564 176.228 174.600 0.106 0.000 1.000 62 S CA 0.925 59.191 58.200 0.109 0.000 0.964 62 S CB -1.074 62.204 63.200 0.131 0.000 0.763 62 S HN -0.037 nan 8.310 nan 0.000 0.512 63 L N 0.680 121.971 121.223 0.113 0.000 2.591 63 L HA 0.332 4.672 4.340 0.001 0.000 0.228 63 L C 0.630 177.531 176.870 0.051 0.000 1.133 63 L CA 0.555 55.446 54.840 0.085 0.000 0.880 63 L CB -1.250 40.855 42.059 0.076 0.000 1.033 63 L HN 0.202 nan 8.230 nan 0.000 0.450 64 K N -0.565 119.870 120.400 0.059 0.000 3.035 64 K HA -0.235 4.085 4.320 0.001 0.000 0.262 64 K C 0.743 177.358 176.600 0.025 0.000 1.024 64 K CA 0.800 57.112 56.287 0.042 0.000 0.748 64 K CB -2.526 29.992 32.500 0.029 0.000 1.247 64 K HN 0.320 nan 8.250 nan 0.000 0.482 65 S N -1.906 113.808 115.700 0.023 0.000 3.635 65 S HA -0.242 4.229 4.470 0.001 0.000 0.328 65 S C 0.917 175.484 174.600 -0.055 0.000 1.135 65 S CA 1.501 59.695 58.200 -0.010 0.000 0.942 65 S CB -0.748 62.464 63.200 0.021 0.000 0.930 65 S HN 0.560 nan 8.310 nan 0.000 0.512 66 R N -0.181 120.277 120.500 -0.070 0.000 2.334 66 R HA 0.409 4.749 4.340 0.001 0.000 0.216 66 R C 0.773 176.986 176.300 -0.145 0.000 0.905 66 R CA 0.209 56.261 56.100 -0.080 0.000 1.064 66 R CB 0.419 30.693 30.300 -0.043 0.000 1.046 66 R HN 0.642 nan 8.270 nan 0.000 0.508 67 I N -0.200 120.217 120.570 -0.254 0.000 2.525 67 I HA 0.288 4.458 4.170 0.001 0.000 0.301 67 I C -0.899 174.869 176.117 -0.582 0.000 0.992 67 I CA -0.483 60.596 61.300 -0.369 0.000 1.162 67 I CB 1.949 39.709 38.000 -0.400 0.000 1.332 67 I HN -0.163 nan 8.210 nan 0.000 0.458 68 S N 6.882 122.366 115.700 -0.359 0.000 2.571 68 S HA 0.656 5.126 4.470 0.001 0.000 0.284 68 S C -1.008 173.619 174.600 0.045 0.000 1.128 68 S CA -0.595 57.499 58.200 -0.176 0.000 0.970 68 S CB 1.093 64.251 63.200 -0.069 0.000 1.039 68 S HN 0.511 nan 8.310 nan 0.000 0.485 69 I N 3.044 123.804 120.570 0.317 0.000 2.474 69 I HA 0.543 4.713 4.170 0.001 0.000 0.294 69 I C 0.166 176.510 176.117 0.377 0.000 1.005 69 I CA -0.207 61.348 61.300 0.425 0.000 1.113 69 I CB 2.433 40.798 38.000 0.608 0.000 1.289 69 I HN 0.532 nan 8.210 nan 0.000 0.436 70 T N 5.101 119.906 114.554 0.417 0.000 2.864 70 T HA 0.599 4.950 4.350 0.001 0.000 0.299 70 T C -1.406 173.546 174.700 0.419 0.000 1.166 70 T CA -0.761 61.552 62.100 0.355 0.000 1.007 70 T CB 1.754 70.803 68.868 0.303 0.000 1.219 70 T HN 0.705 nan 8.240 nan 0.000 0.506 71 R N 1.412 122.094 120.500 0.304 0.000 2.795 71 R HA 0.678 5.018 4.340 0.001 0.000 0.275 71 R C -1.958 174.471 176.300 0.216 0.000 0.981 71 R CA -0.792 55.434 56.100 0.209 0.000 0.917 71 R CB 1.818 32.190 30.300 0.119 0.000 1.202 71 R HN 0.506 nan 8.270 nan 0.000 0.469 72 D N 1.572 122.068 120.400 0.161 0.000 2.454 72 D HA 0.205 4.845 4.640 0.001 0.000 0.247 72 D C 0.045 176.387 176.300 0.070 0.000 1.129 72 D CA -0.484 53.618 54.000 0.170 0.000 0.877 72 D CB 1.950 42.924 40.800 0.290 0.000 1.082 72 D HN 0.551 nan 8.370 nan 0.000 0.537 73 T N 1.012 115.604 114.554 0.063 0.000 2.881 73 T HA -0.123 4.227 4.350 0.001 0.000 0.270 73 T C 1.785 176.505 174.700 0.034 0.000 1.068 73 T CA 1.704 63.830 62.100 0.042 0.000 1.131 73 T CB 0.105 69.004 68.868 0.051 0.000 0.871 73 T HN 0.507 nan 8.240 nan 0.000 0.479 74 S N 0.704 116.429 115.700 0.041 0.000 2.470 74 S HA 0.134 4.605 4.470 0.001 0.000 0.225 74 S C 1.721 176.337 174.600 0.027 0.000 1.006 74 S CA 0.262 58.482 58.200 0.033 0.000 0.934 74 S CB -0.050 63.171 63.200 0.035 0.000 0.778 74 S HN 0.361 nan 8.310 nan 0.000 0.517 75 K N 1.018 121.437 120.400 0.032 0.000 2.354 75 K HA 0.225 4.546 4.320 0.001 0.000 0.194 75 K C 0.029 176.619 176.600 -0.017 0.000 1.038 75 K CA -0.074 56.227 56.287 0.023 0.000 1.052 75 K CB -0.095 32.441 32.500 0.060 0.000 0.861 75 K HN 0.436 nan 8.250 nan 0.000 0.535 76 N N 2.095 120.776 118.700 -0.032 0.000 2.758 76 N HA -0.183 4.558 4.740 0.001 0.000 0.248 76 N C -1.095 174.323 175.510 -0.153 0.000 1.076 76 N CA 0.508 53.508 53.050 -0.083 0.000 0.696 76 N CB -0.375 38.072 38.487 -0.068 0.000 0.979 76 N HN 0.382 nan 8.380 nan 0.000 0.550 77 Q N -0.161 119.531 119.800 -0.180 0.000 2.528 77 Q HA 0.633 4.973 4.340 0.001 0.000 0.289 77 Q C -1.087 174.658 176.000 -0.425 0.000 1.091 77 Q CA -0.827 54.775 55.803 -0.336 0.000 0.797 77 Q CB 1.659 30.166 28.738 -0.386 0.000 1.466 77 Q HN 0.347 nan 8.270 nan 0.000 0.436 78 Y N -2.045 117.825 120.300 -0.716 0.000 2.615 78 Y HA 0.745 5.295 4.550 0.001 0.000 0.341 78 Y C -1.813 173.782 175.900 -0.508 0.000 1.089 78 Y CA -1.269 56.476 58.100 -0.591 0.000 1.049 78 Y CB 1.044 39.355 38.460 -0.248 0.000 1.296 78 Y HN 0.536 nan 8.280 nan 0.000 0.470 79 Y N 1.432 121.982 120.300 0.416 0.000 2.545 79 Y HA 0.680 5.231 4.550 0.001 0.000 0.348 79 Y C -1.287 174.793 175.900 0.300 0.000 1.002 79 Y CA -1.302 56.980 58.100 0.304 0.000 1.039 79 Y CB 2.239 40.773 38.460 0.125 0.000 1.271 79 Y HN 0.754 nan 8.280 nan 0.000 0.467 80 L N 2.815 124.028 121.223 -0.018 0.000 2.349 80 L HA 0.617 4.957 4.340 0.001 0.000 0.278 80 L C -1.502 175.190 176.870 -0.297 0.000 0.996 80 L CA -0.300 54.258 54.840 -0.469 0.000 0.825 80 L CB 1.088 42.270 42.059 -1.460 0.000 1.243 80 L HN 0.553 nan 8.230 nan 0.000 0.412 81 D N 4.880 125.164 120.400 -0.194 0.000 2.391 81 D HA 0.462 5.102 4.640 0.001 0.000 0.245 81 D C -1.268 174.921 176.300 -0.184 0.000 1.069 81 D CA -0.035 53.861 54.000 -0.174 0.000 0.831 81 D CB 2.547 43.279 40.800 -0.113 0.000 1.204 81 D HN 0.368 nan 8.370 nan 0.000 0.503 82 L N 3.493 124.611 121.223 -0.177 0.000 2.377 82 L HA 0.352 4.693 4.340 0.001 0.000 0.270 82 L C -0.725 176.086 176.870 -0.098 0.000 0.991 82 L CA -0.537 54.223 54.840 -0.133 0.000 0.851 82 L CB 0.823 42.809 42.059 -0.121 0.000 1.218 82 L HN 0.121 nan 8.230 nan 0.000 0.420 83 N N 2.046 120.697 118.700 -0.081 0.000 2.445 83 N HA 0.245 4.985 4.740 0.001 0.000 0.264 83 N C 0.075 175.561 175.510 -0.040 0.000 1.227 83 N CA 0.009 53.022 53.050 -0.061 0.000 0.963 83 N CB 0.997 39.451 38.487 -0.056 0.000 1.188 83 N HN 0.599 nan 8.380 nan 0.000 0.491 84 S N -1.113 114.567 115.700 -0.033 0.000 3.405 84 S HA -0.122 4.349 4.470 0.001 0.000 0.373 84 S C 0.517 175.112 174.600 -0.009 0.000 0.939 84 S CA 0.293 58.481 58.200 -0.020 0.000 1.295 84 S CB -1.858 61.334 63.200 -0.014 0.000 0.919 84 S HN 0.504 nan 8.310 nan 0.000 0.535 85 V N -0.241 119.666 119.914 -0.012 0.000 3.051 85 V HA 0.806 4.927 4.120 0.001 0.000 0.306 85 V C 0.774 176.877 176.094 0.016 0.000 1.083 85 V CA 0.145 62.450 62.300 0.008 0.000 1.104 85 V CB 1.405 33.230 31.823 0.004 0.000 1.027 85 V HN 0.777 nan 8.190 nan 0.000 0.483 86 T N -0.849 113.726 114.554 0.035 0.000 2.858 86 T HA 0.432 4.783 4.350 0.001 0.000 0.285 86 T C 1.155 175.885 174.700 0.049 0.000 1.052 86 T CA 0.122 62.241 62.100 0.032 0.000 1.009 86 T CB 1.128 70.012 68.868 0.027 0.000 1.241 86 T HN 1.187 nan 8.240 nan 0.000 0.542 87 T N -1.559 113.018 114.554 0.040 0.000 2.849 87 T HA -0.079 4.271 4.350 0.001 0.000 0.270 87 T C 1.387 176.129 174.700 0.068 0.000 1.066 87 T CA 1.448 63.577 62.100 0.048 0.000 1.130 87 T CB -0.681 68.207 68.868 0.032 0.000 0.864 87 T HN 0.638 nan 8.240 nan 0.000 0.481 88 E N 1.291 121.527 120.200 0.060 0.000 2.409 88 E HA -0.021 4.330 4.350 0.001 0.000 0.198 88 E C 1.431 178.143 176.600 0.186 0.000 1.024 88 E CA 0.545 56.982 56.400 0.061 0.000 0.861 88 E CB -0.219 29.483 29.700 0.004 0.000 0.788 88 E HN 0.590 nan 8.360 nan 0.000 0.521 89 D N -0.435 120.083 120.400 0.198 0.000 2.339 89 D HA -0.004 4.637 4.640 0.001 0.000 0.217 89 D C -0.163 176.311 176.300 0.290 0.000 1.050 89 D CA 0.286 54.452 54.000 0.278 0.000 0.856 89 D CB 0.213 41.138 40.800 0.207 0.000 0.922 89 D HN -0.003 nan 8.370 nan 0.000 0.518 90 T N 1.567 116.260 114.554 0.231 0.000 2.784 90 T HA 0.416 4.766 4.350 0.001 0.000 0.291 90 T C 0.228 175.040 174.700 0.187 0.000 0.942 90 T CA 0.063 62.278 62.100 0.192 0.000 1.161 90 T CB 0.805 69.754 68.868 0.135 0.000 0.885 90 T HN 0.148 nan 8.240 nan 0.000 0.534 91 A N 3.503 126.404 122.820 0.135 0.000 2.438 91 A HA 0.696 5.017 4.320 0.001 0.000 0.301 91 A C -0.596 176.933 177.584 -0.091 0.000 1.101 91 A CA -0.981 51.001 52.037 -0.091 0.000 0.621 91 A CB 0.912 19.605 19.000 -0.512 0.000 1.350 91 A HN 0.529 nan 8.150 nan 0.000 0.496 92 T N 1.101 115.514 114.554 -0.235 0.000 2.771 92 T HA 0.613 4.964 4.350 0.001 0.000 0.281 92 T C -1.373 173.081 174.700 -0.410 0.000 0.982 92 T CA 0.290 62.257 62.100 -0.223 0.000 0.978 92 T CB 0.220 68.952 68.868 -0.227 0.000 0.930 92 T HN 0.339 nan 8.240 nan 0.000 0.447 93 Y N 2.033 122.159 120.300 -0.290 0.000 2.342 93 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 93 Y C -0.389 175.415 175.900 -0.161 0.000 1.067 93 Y CA -0.876 57.160 58.100 -0.107 0.000 1.128 93 Y CB 1.083 39.529 38.460 -0.023 0.000 1.200 93 Y HN 0.582 nan 8.280 nan 0.000 0.464 94 Y N 0.875 121.412 120.300 0.394 0.000 2.512 94 Y HA 0.571 5.121 4.550 0.001 0.000 0.348 94 Y C -0.224 175.780 175.900 0.173 0.000 0.990 94 Y CA -1.499 56.798 58.100 0.329 0.000 1.033 94 Y CB 1.465 40.166 38.460 0.402 0.000 1.259 94 Y HN 0.709 nan 8.280 nan 0.000 0.461 95 c N 0.636 119.246 118.600 0.017 0.000 2.397 95 c HA 1.040 5.611 4.570 0.001 0.000 0.343 95 c C -0.061 173.891 174.090 -0.229 0.000 1.188 95 c CA -0.728 55.305 56.329 -0.494 0.000 1.992 95 c CB 0.387 42.249 42.510 -1.080 0.000 2.358 95 c HN 1.061 nan 8.230 nan 0.000 0.518 96 A N 2.133 124.790 122.820 -0.271 0.000 2.612 96 A HA 0.737 5.057 4.320 0.001 0.000 0.293 96 A C -0.616 176.912 177.584 -0.092 0.000 1.075 96 A CA -0.675 51.124 52.037 -0.396 0.000 0.680 96 A CB 0.696 18.872 19.000 -1.374 0.000 1.279 96 A HN 1.166 nan 8.150 nan 0.000 0.411 97 N N -0.306 118.360 118.700 -0.058 0.000 2.381 97 N HA 0.207 4.947 4.740 0.001 0.000 0.254 97 N C 0.667 176.073 175.510 -0.173 0.000 1.264 97 N CA -0.232 52.708 53.050 -0.184 0.000 0.942 97 N CB 0.600 38.869 38.487 -0.364 0.000 1.190 97 N HN 0.809 nan 8.380 nan 0.000 0.495 98 W N 0.831 121.923 121.300 -0.346 0.000 2.358 98 W HA -0.113 4.547 4.660 0.001 0.000 0.303 98 W C 1.243 177.613 176.519 -0.248 0.000 1.208 98 W CA 1.279 58.469 57.345 -0.257 0.000 1.274 98 W CB -0.132 29.155 29.460 -0.288 0.000 1.138 98 W HN 0.601 nan 8.180 nan 0.000 0.515 99 D N -0.684 119.670 120.400 -0.076 0.000 2.218 99 D HA -0.073 4.567 4.640 0.001 0.000 0.204 99 D C 1.877 178.029 176.300 -0.248 0.000 0.976 99 D CA 1.977 55.855 54.000 -0.203 0.000 0.853 99 D CB -0.435 40.281 40.800 -0.140 0.000 0.939 99 D HN 0.416 nan 8.370 nan 0.000 0.481 100 G N 1.103 109.770 108.800 -0.222 0.000 2.176 100 G HA2 -0.217 3.744 3.960 0.001 0.000 0.232 100 G HA3 -0.217 3.744 3.960 0.001 0.000 0.232 100 G C 0.654 175.580 174.900 0.043 0.000 0.986 100 G CA 0.403 45.463 45.100 -0.066 0.000 0.643 100 G HN 0.235 nan 8.290 nan 0.000 0.522 101 D N -0.630 119.640 120.400 -0.217 0.000 2.183 101 D HA 0.082 4.722 4.640 0.001 0.000 0.205 101 D C 0.335 176.468 176.300 -0.277 0.000 0.962 101 D CA 0.954 54.751 54.000 -0.338 0.000 0.849 101 D CB 0.111 40.391 40.800 -0.867 0.000 0.978 101 D HN 0.486 nan 8.370 nan 0.000 0.488 102 Y N -0.561 119.807 120.300 0.114 0.000 2.331 102 Y HA 0.373 4.924 4.550 0.001 0.000 0.338 102 Y C -0.284 175.685 175.900 0.114 0.000 0.992 102 Y CA -1.148 57.046 58.100 0.157 0.000 1.121 102 Y CB 0.559 39.104 38.460 0.143 0.000 1.184 102 Y HN -0.190 nan 8.280 nan 0.000 0.469 103 W N 0.922 122.337 121.300 0.193 0.000 2.781 103 W HA 0.710 5.370 4.660 0.001 0.000 0.345 103 W C 0.442 177.050 176.519 0.149 0.000 1.085 103 W CA -1.002 56.419 57.345 0.127 0.000 1.198 103 W CB 1.790 31.267 29.460 0.027 0.000 1.423 103 W HN 0.717 nan 8.180 nan 0.000 0.532 104 G N 0.173 109.185 108.800 0.354 0.000 2.543 104 G HA2 0.254 4.214 3.960 0.001 0.000 0.290 104 G HA3 0.254 4.214 3.960 0.001 0.000 0.290 104 G C 0.442 175.550 174.900 0.346 0.000 1.310 104 G CA -0.441 44.814 45.100 0.259 0.000 1.025 104 G HN 0.616 nan 8.290 nan 0.000 0.502 105 Q N -1.219 118.727 119.800 0.242 0.000 2.378 105 Q HA 0.335 4.675 4.340 0.001 0.000 0.205 105 Q C 0.959 177.111 176.000 0.254 0.000 0.954 105 Q CA 0.506 56.447 55.803 0.231 0.000 0.901 105 Q CB 0.054 28.871 28.738 0.131 0.000 0.981 105 Q HN 1.371 nan 8.270 nan 0.000 0.483 106 G N 0.027 108.931 108.800 0.173 0.000 2.784 106 G HA2 -0.088 3.872 3.960 0.001 0.000 0.686 106 G HA3 -0.088 3.872 3.960 0.001 0.000 0.686 106 G C -1.017 173.814 174.900 -0.116 0.000 1.156 106 G CA -0.258 44.718 45.100 -0.207 0.000 0.757 106 G HN 0.143 nan 8.290 nan 0.000 0.642 107 T N 1.198 115.672 114.554 -0.133 0.000 2.928 107 T HA 0.554 4.904 4.350 0.001 0.000 0.296 107 T C -0.288 174.408 174.700 -0.007 0.000 1.000 107 T CA -0.427 61.653 62.100 -0.034 0.000 0.989 107 T CB 1.151 70.025 68.868 0.011 0.000 1.005 107 T HN 1.421 nan 8.240 nan 0.000 0.442 108 L N 6.655 127.876 121.223 -0.004 0.000 2.313 108 L HA 0.658 4.999 4.340 0.001 0.000 0.282 108 L C -0.845 176.053 176.870 0.045 0.000 1.092 108 L CA 0.142 54.998 54.840 0.026 0.000 0.831 108 L CB 0.606 42.674 42.059 0.015 0.000 1.159 108 L HN 0.431 nan 8.230 nan 0.000 0.442 109 V N 4.592 124.568 119.914 0.103 0.000 2.448 109 V HA 0.503 4.624 4.120 0.001 0.000 0.295 109 V C 0.107 176.246 176.094 0.075 0.000 1.025 109 V CA -0.482 61.849 62.300 0.052 0.000 0.859 109 V CB 1.848 33.653 31.823 -0.030 0.000 0.988 109 V HN 0.848 nan 8.190 nan 0.000 0.431 110 T N 4.160 118.736 114.554 0.038 0.000 2.823 110 T HA 0.515 4.865 4.350 0.001 0.000 0.279 110 T C -0.358 174.362 174.700 0.033 0.000 0.998 110 T CA -0.372 61.756 62.100 0.046 0.000 0.994 110 T CB 1.714 70.602 68.868 0.032 0.000 0.960 110 T HN 0.329 nan 8.240 nan 0.000 0.448 111 V N 3.992 123.934 119.914 0.046 0.000 2.318 111 V HA 0.670 4.790 4.120 0.001 0.000 0.271 111 V C 0.097 176.205 176.094 0.024 0.000 1.030 111 V CA -0.428 61.891 62.300 0.032 0.000 0.844 111 V CB 0.502 32.351 31.823 0.044 0.000 1.015 111 V HN 1.029 nan 8.190 nan 0.000 0.460 112 S N 4.126 119.833 115.700 0.013 0.000 2.537 112 S HA 0.734 5.204 4.470 0.001 0.000 0.271 112 S C -0.404 174.198 174.600 0.004 0.000 1.148 112 S CA -0.236 57.970 58.200 0.011 0.000 0.868 112 S CB 1.862 65.070 63.200 0.013 0.000 1.115 112 S HN 1.336 nan 8.310 nan 0.000 0.461 113 A N 2.095 124.917 122.820 0.004 0.000 2.500 113 A HA 0.667 4.988 4.320 0.001 0.000 0.285 113 A C 0.767 178.350 177.584 -0.000 0.000 1.183 113 A CA 0.542 52.580 52.037 0.000 0.000 0.851 113 A CB -1.670 17.331 19.000 0.001 0.000 1.091 113 A HN 2.255 nan 8.150 nan 0.000 0.521 114 A N 0.000 122.819 122.820 -0.002 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 114 A CB 0.000 19.000 19.000 0.000 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486