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 2vhn_1_O DATA FIRST_RESID 1 DATA SEQUENCE MDKKSARIRR ATRARRKLQE LGATRLVVHR TPRHIYAQVI APNGSEVLVA DATA SEQUENCE ASTVEKAIAE QLKYTGNKDA AAAVGKAVAE RALEKGIKDV SFDRSGFQYH DATA SEQUENCE GRVQALADAA REAGLQF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 D N 0.715 121.071 120.400 -0.074 0.000 2.312 2 D HA 0.350 4.990 4.640 0.000 0.000 0.290 2 D C -0.236 176.013 176.300 -0.084 0.000 1.170 2 D CA 0.158 54.122 54.000 -0.060 0.000 1.085 2 D CB 0.745 41.517 40.800 -0.046 0.000 1.154 2 D HN 0.191 nan 8.370 nan 0.000 0.535 3 K N 0.314 120.677 120.400 -0.063 0.000 2.758 3 K HA 0.186 4.506 4.320 0.000 0.000 0.250 3 K C 0.134 176.692 176.600 -0.071 0.000 1.268 3 K CA 0.166 56.414 56.287 -0.066 0.000 1.228 3 K CB -0.024 32.462 32.500 -0.024 0.000 1.715 3 K HN 0.127 nan 8.250 nan 0.000 0.334 4 K N -1.289 119.050 120.400 -0.102 0.000 2.537 4 K HA 0.064 4.384 4.320 0.000 0.000 0.216 4 K C 1.400 177.944 176.600 -0.094 0.000 1.349 4 K CA 0.312 56.553 56.287 -0.077 0.000 0.841 4 K CB 0.199 32.663 32.500 -0.059 0.000 1.659 4 K HN 0.181 nan 8.250 nan 0.000 0.435 5 S N 0.228 115.844 115.700 -0.141 0.000 2.496 5 S HA 0.114 4.584 4.470 0.000 0.000 0.224 5 S C 0.957 175.325 174.600 -0.386 0.000 0.996 5 S CA 0.559 58.664 58.200 -0.159 0.000 0.927 5 S CB 0.127 63.260 63.200 -0.112 0.000 0.774 5 S HN 0.360 nan 8.310 nan 0.000 0.524 6 A N 1.313 123.845 122.820 -0.481 0.000 2.929 6 A HA 0.577 4.897 4.320 0.000 0.000 0.279 6 A C 1.028 178.490 177.584 -0.204 0.000 1.418 6 A CA -0.209 51.530 52.037 -0.497 0.000 1.035 6 A CB -0.518 18.175 19.000 -0.512 0.000 1.047 6 A HN 0.706 nan 8.150 nan 0.000 0.609 7 R N -2.506 117.927 120.500 -0.112 0.000 2.110 7 R HA 0.201 4.541 4.340 0.000 0.000 0.136 7 R C 0.583 176.878 176.300 -0.008 0.000 0.787 7 R CA 0.351 56.427 56.100 -0.040 0.000 1.827 7 R CB -0.892 29.389 30.300 -0.032 0.000 1.418 7 R HN 0.229 nan 8.270 nan 0.000 0.467 8 I N 1.247 121.815 120.570 -0.004 0.000 2.406 8 I HA 0.007 4.177 4.170 0.000 0.000 0.249 8 I C 2.526 178.665 176.117 0.037 0.000 1.122 8 I CA 1.333 62.642 61.300 0.015 0.000 1.431 8 I CB -0.190 37.819 38.000 0.016 0.000 1.087 8 I HN 0.210 nan 8.210 nan 0.000 0.424 9 R N 1.435 121.974 120.500 0.065 0.000 2.120 9 R HA -0.117 4.223 4.340 0.000 0.000 0.234 9 R C 2.288 178.628 176.300 0.067 0.000 1.123 9 R CA 1.255 57.407 56.100 0.086 0.000 0.975 9 R CB -0.140 30.249 30.300 0.149 0.000 0.866 9 R HN 0.203 nan 8.270 nan 0.000 0.446 10 R N 0.085 120.619 120.500 0.057 0.000 2.235 10 R HA 0.020 4.360 4.340 0.000 0.000 0.213 10 R C 1.900 178.218 176.300 0.030 0.000 1.059 10 R CA 0.626 56.753 56.100 0.046 0.000 0.997 10 R CB -0.100 30.224 30.300 0.039 0.000 0.884 10 R HN 0.306 nan 8.270 nan 0.000 0.462 11 A N 0.308 123.143 122.820 0.025 0.000 1.873 11 A HA -0.200 4.120 4.320 0.000 0.000 0.211 11 A C 2.037 179.629 177.584 0.014 0.000 1.218 11 A CA 2.026 54.073 52.037 0.016 0.000 0.659 11 A CB -1.255 17.753 19.000 0.014 0.000 0.853 11 A HN 0.229 nan 8.150 nan 0.000 0.466 12 T N -1.632 112.930 114.554 0.014 0.000 3.098 12 T HA -0.022 4.328 4.350 0.000 0.000 0.266 12 T C 1.936 176.638 174.700 0.003 0.000 1.145 12 T CA 1.299 63.402 62.100 0.006 0.000 1.092 12 T CB -0.366 68.505 68.868 0.006 0.000 0.908 12 T HN 0.385 nan 8.240 nan 0.000 0.526 13 R N 0.730 121.239 120.500 0.015 0.000 2.057 13 R HA 0.341 4.681 4.340 0.000 0.000 0.224 13 R C 2.435 178.743 176.300 0.013 0.000 1.136 13 R CA 1.261 57.372 56.100 0.018 0.000 0.968 13 R CB -0.829 29.498 30.300 0.046 0.000 0.863 13 R HN 0.325 nan 8.270 nan 0.000 0.433 14 A N 1.120 123.951 122.820 0.019 0.000 1.827 14 A HA -0.195 4.125 4.320 0.000 0.000 0.215 14 A C 1.908 179.492 177.584 0.001 0.000 1.212 14 A CA 1.644 53.690 52.037 0.015 0.000 0.624 14 A CB -0.625 18.384 19.000 0.016 0.000 0.853 14 A HN 0.160 nan 8.150 nan 0.000 0.450 15 R N -0.605 119.895 120.500 -0.000 0.000 2.224 15 R HA -0.258 4.082 4.340 0.000 0.000 0.251 15 R C 2.174 178.464 176.300 -0.016 0.000 1.123 15 R CA 2.248 58.344 56.100 -0.006 0.000 0.944 15 R CB -1.293 29.004 30.300 -0.005 0.000 0.910 15 R HN 0.597 nan 8.270 nan 0.000 0.440 16 R N 1.201 121.687 120.500 -0.022 0.000 2.094 16 R HA -0.086 4.254 4.340 0.000 0.000 0.239 16 R C 1.498 177.766 176.300 -0.052 0.000 1.137 16 R CA 1.691 57.767 56.100 -0.040 0.000 0.943 16 R CB -0.339 29.930 30.300 -0.052 0.000 0.850 16 R HN -0.031 nan 8.270 nan 0.000 0.433 17 K N 0.713 121.083 120.400 -0.049 0.000 2.589 17 K HA 0.022 4.342 4.320 0.000 0.000 0.204 17 K C 1.310 177.897 176.600 -0.021 0.000 1.029 17 K CA 0.165 56.422 56.287 -0.050 0.000 1.177 17 K CB -0.306 32.177 32.500 -0.029 0.000 0.902 17 K HN 0.289 nan 8.250 nan 0.000 0.501 18 L N -0.048 121.164 121.223 -0.019 0.000 2.189 18 L HA 0.028 4.368 4.340 0.000 0.000 0.199 18 L C 0.612 177.476 176.870 -0.011 0.000 1.074 18 L CA 0.583 55.417 54.840 -0.009 0.000 0.783 18 L CB 0.276 42.331 42.059 -0.007 0.000 0.955 18 L HN 0.016 nan 8.230 nan 0.000 0.460 19 Q N 2.005 121.795 119.800 -0.016 0.000 2.837 19 Q HA 0.100 4.440 4.340 0.000 0.000 0.235 19 Q C -0.974 175.015 176.000 -0.019 0.000 1.348 19 Q CA 0.276 56.070 55.803 -0.015 0.000 0.990 19 Q CB 0.233 28.962 28.738 -0.015 0.000 1.570 19 Q HN 0.218 nan 8.270 nan 0.000 0.575 20 E N 1.768 121.960 120.200 -0.014 0.000 2.376 20 E HA 0.097 4.447 4.350 0.000 0.000 0.236 20 E C 0.398 176.996 176.600 -0.004 0.000 0.962 20 E CA -0.459 55.932 56.400 -0.014 0.000 0.768 20 E CB 0.691 30.384 29.700 -0.012 0.000 1.236 20 E HN 0.297 nan 8.360 nan 0.000 0.431 21 L N 2.105 123.324 121.223 -0.005 0.000 1.981 21 L HA -0.141 4.199 4.340 0.000 0.000 0.243 21 L C 1.845 178.719 176.870 0.007 0.000 1.088 21 L CA 2.689 57.529 54.840 0.000 0.000 0.849 21 L CB -0.876 41.182 42.059 -0.001 0.000 0.914 21 L HN 0.626 nan 8.230 nan 0.000 0.429 22 G N -1.478 107.329 108.800 0.010 0.000 2.484 22 G HA2 0.213 4.173 3.960 0.000 0.000 0.218 22 G HA3 0.213 4.173 3.960 0.000 0.000 0.218 22 G C 0.594 175.509 174.900 0.025 0.000 1.130 22 G CA 0.652 45.762 45.100 0.017 0.000 0.784 22 G HN 0.799 nan 8.290 nan 0.000 0.543 23 A N -1.346 121.492 122.820 0.030 0.000 2.717 23 A HA 0.846 5.166 4.320 0.000 0.000 0.262 23 A C 0.175 177.781 177.584 0.038 0.000 1.483 23 A CA 0.265 52.329 52.037 0.045 0.000 0.889 23 A CB 0.979 20.021 19.000 0.070 0.000 1.604 23 A HN 0.381 nan 8.150 nan 0.000 0.523 24 T N -1.965 112.618 114.554 0.048 0.000 2.676 24 T HA 0.399 4.749 4.350 0.000 0.000 0.308 24 T C -1.349 173.372 174.700 0.036 0.000 1.740 24 T CA -0.719 61.403 62.100 0.037 0.000 0.982 24 T CB 0.619 69.500 68.868 0.022 0.000 1.724 24 T HN 0.718 nan 8.240 nan 0.000 0.497 25 R N 1.210 121.725 120.500 0.026 0.000 2.539 25 R HA 0.584 4.924 4.340 0.000 0.000 0.275 25 R C 0.117 176.391 176.300 -0.043 0.000 1.077 25 R CA -0.490 55.618 56.100 0.014 0.000 1.097 25 R CB 0.296 30.611 30.300 0.025 0.000 1.018 25 R HN 0.282 nan 8.270 nan 0.000 0.483 26 L N 0.990 122.146 121.223 -0.112 0.000 2.657 26 L HA 0.371 4.711 4.340 0.000 0.000 0.152 26 L C 0.926 177.758 176.870 -0.063 0.000 1.773 26 L CA 0.291 55.051 54.840 -0.134 0.000 3.024 26 L CB 0.164 42.055 42.059 -0.280 0.000 3.023 26 L HN 0.701 nan 8.230 nan 0.000 0.780 27 V N -6.608 113.274 119.914 -0.053 0.000 6.650 27 V HA 0.342 4.462 4.120 0.000 0.000 0.056 27 V C -0.544 175.577 176.094 0.046 0.000 0.800 27 V CA -0.474 61.835 62.300 0.014 0.000 0.911 27 V CB 0.183 32.033 31.823 0.046 0.000 1.675 27 V HN 0.337 nan 8.190 nan 0.000 0.638 28 V N 3.054 123.023 119.914 0.092 0.000 3.541 28 V HA -0.081 4.039 4.120 0.000 0.000 0.501 28 V C -0.029 176.167 176.094 0.171 0.000 0.682 28 V CA 1.209 63.596 62.300 0.146 0.000 2.045 28 V CB -1.927 29.962 31.823 0.110 0.000 2.474 28 V HN 1.208 nan 8.190 nan 0.000 0.507 29 H N 5.938 125.089 119.070 0.136 0.000 2.915 29 H HA 0.641 5.197 4.556 0.000 0.000 0.298 29 H C 0.873 176.337 175.328 0.227 0.000 1.516 29 H CA -0.274 55.828 56.048 0.090 0.000 1.480 29 H CB 1.702 31.400 29.762 -0.106 0.000 1.847 29 H HN 0.708 nan 8.280 nan 0.000 0.806 30 R N -0.657 120.027 120.500 0.306 0.000 2.493 30 R HA 0.155 4.495 4.340 0.000 0.000 0.177 30 R C -0.004 176.522 176.300 0.377 0.000 0.861 30 R CA 0.283 56.569 56.100 0.309 0.000 1.083 30 R CB -0.418 29.988 30.300 0.177 0.000 1.328 30 R HN 0.659 nan 8.270 nan 0.000 0.615 31 T N 2.234 116.975 114.554 0.312 0.000 0.541 31 T HA -0.090 4.260 4.350 0.000 0.000 0.774 31 T C -2.179 172.623 174.700 0.170 0.000 0.992 31 T CA 0.456 62.691 62.100 0.225 0.000 4.077 31 T CB -0.150 68.873 68.868 0.259 0.000 2.303 31 T HN 0.057 nan 8.240 nan 0.000 0.398 32 P HA -0.198 nan 4.420 nan 0.000 0.219 32 P C 1.028 178.400 177.300 0.120 0.000 1.161 32 P CA 1.976 65.135 63.100 0.100 0.000 0.909 32 P CB 0.052 31.797 31.700 0.074 0.000 0.793 33 R N -2.768 117.823 120.500 0.151 0.000 2.740 33 R HA 0.345 4.685 4.340 0.000 0.000 0.223 33 R C 0.455 176.923 176.300 0.279 0.000 1.362 33 R CA -0.676 55.541 56.100 0.196 0.000 1.069 33 R CB -0.174 30.267 30.300 0.234 0.000 1.739 33 R HN 0.204 nan 8.270 nan 0.000 0.533 34 H N -1.767 117.286 119.070 -0.028 0.000 1.452 34 H HA -0.217 4.339 4.556 0.000 0.000 0.090 34 H C -0.021 175.222 175.328 -0.142 0.000 1.290 34 H CA 0.854 56.809 56.048 -0.156 0.000 1.901 34 H CB -0.646 28.937 29.762 -0.299 0.000 2.257 34 H HN 0.596 nan 8.280 nan 0.000 0.961 35 I N -2.041 118.414 120.570 -0.191 0.000 4.305 35 I HA 0.051 4.221 4.170 0.000 0.000 0.284 35 I C -0.992 175.211 176.117 0.143 0.000 1.098 35 I CA 1.081 62.378 61.300 -0.004 0.000 1.351 35 I CB 0.472 38.474 38.000 0.004 0.000 1.881 35 I HN 0.626 nan 8.210 nan 0.000 0.435 36 Y N 0.486 120.851 120.300 0.109 0.000 2.564 36 Y HA 0.132 4.682 4.550 0.000 0.000 0.026 36 Y C 0.063 176.005 175.900 0.070 0.000 1.760 36 Y CA 0.156 58.310 58.100 0.091 0.000 1.378 36 Y CB -1.604 36.918 38.460 0.104 0.000 2.026 36 Y HN 0.391 nan 8.280 nan 0.000 0.263 37 A N 1.498 124.425 122.820 0.178 0.000 2.616 37 A HA 0.997 5.317 4.320 0.000 0.000 0.253 37 A C -0.239 177.399 177.584 0.090 0.000 1.239 37 A CA 0.014 52.116 52.037 0.109 0.000 0.914 37 A CB 2.101 21.140 19.000 0.065 0.000 1.454 37 A HN 1.061 nan 8.150 nan 0.000 0.460 38 Q N -3.151 116.678 119.800 0.048 0.000 3.011 38 Q HA 0.264 4.604 4.340 0.000 0.000 0.276 38 Q C -1.841 174.161 176.000 0.002 0.000 0.934 38 Q CA 0.401 56.223 55.803 0.031 0.000 0.835 38 Q CB 0.551 29.312 28.738 0.039 0.000 1.903 38 Q HN 1.814 nan 8.270 nan 0.000 0.545 39 V N 4.034 123.948 119.914 0.000 0.000 2.864 39 V HA 0.421 4.541 4.120 0.000 0.000 0.378 39 V C 0.121 176.212 176.094 -0.004 0.000 1.346 39 V CA 0.038 62.330 62.300 -0.014 0.000 1.328 39 V CB -0.297 31.520 31.823 -0.011 0.000 1.361 39 V HN 0.738 nan 8.190 nan 0.000 0.641 40 I N 0.076 120.647 120.570 0.001 0.000 3.279 40 I HA 0.372 4.542 4.170 0.000 0.000 0.294 40 I C 0.921 177.042 176.117 0.007 0.000 1.263 40 I CA 0.928 62.231 61.300 0.006 0.000 1.389 40 I CB -0.036 37.969 38.000 0.008 0.000 1.329 40 I HN 0.369 nan 8.210 nan 0.000 0.594 41 A N 4.177 127.002 122.820 0.008 0.000 3.369 41 A HA 0.545 4.865 4.320 0.000 0.000 0.186 41 A C -1.393 176.196 177.584 0.009 0.000 1.849 41 A CA -0.706 51.336 52.037 0.009 0.000 0.881 41 A CB -1.182 17.823 19.000 0.008 0.000 1.850 41 A HN 0.685 nan 8.150 nan 0.000 0.656 42 P HA -0.083 nan 4.420 nan 0.000 0.211 42 P C 0.814 178.118 177.300 0.006 0.000 1.179 42 P CA 1.960 65.064 63.100 0.007 0.000 0.910 42 P CB 0.217 31.920 31.700 0.005 0.000 0.785 43 N N -3.189 115.513 118.700 0.005 0.000 2.182 43 N HA 0.098 4.838 4.740 0.000 0.000 0.262 43 N C 0.434 175.946 175.510 0.003 0.000 1.063 43 N CA 0.831 53.883 53.050 0.004 0.000 0.787 43 N CB 0.571 39.059 38.487 0.002 0.000 1.699 43 N HN 0.060 nan 8.380 nan 0.000 0.616 44 G N -1.138 107.663 108.800 0.002 0.000 2.714 44 G HA2 0.504 4.464 3.960 0.000 0.000 0.292 44 G HA3 0.504 4.464 3.960 0.000 0.000 0.292 44 G C -0.510 174.392 174.900 0.003 0.000 1.308 44 G CA 0.092 45.193 45.100 0.001 0.000 0.964 44 G HN 0.048 nan 8.290 nan 0.000 0.484 45 S N -1.190 114.511 115.700 0.002 0.000 3.698 45 S HA -0.147 4.323 4.470 0.000 0.000 0.338 45 S C 0.166 174.769 174.600 0.005 0.000 1.089 45 S CA 1.188 59.390 58.200 0.003 0.000 0.991 45 S CB -1.103 62.099 63.200 0.004 0.000 0.909 45 S HN 0.735 nan 8.310 nan 0.000 0.485 46 E N 0.607 120.810 120.200 0.005 0.000 2.148 46 E HA 0.285 4.635 4.350 0.000 0.000 0.308 46 E C 0.618 177.223 176.600 0.007 0.000 1.278 46 E CA -0.082 56.321 56.400 0.006 0.000 1.368 46 E CB 0.538 30.242 29.700 0.006 0.000 1.229 46 E HN 0.298 nan 8.360 nan 0.000 0.494 47 V N 2.491 122.409 119.914 0.008 0.000 3.421 47 V HA 0.063 4.183 4.120 0.000 0.000 0.316 47 V C -0.349 175.751 176.094 0.011 0.000 1.347 47 V CA -0.115 62.190 62.300 0.009 0.000 1.183 47 V CB -0.262 31.565 31.823 0.008 0.000 1.092 47 V HN 0.406 nan 8.190 nan 0.000 0.433 48 L N 0.945 122.174 121.223 0.011 0.000 2.380 48 L HA 0.356 4.696 4.340 0.000 0.000 0.273 48 L C 0.366 177.244 176.870 0.014 0.000 1.138 48 L CA 0.543 55.390 54.840 0.012 0.000 0.832 48 L CB 0.604 42.669 42.059 0.010 0.000 1.124 48 L HN -0.000 nan 8.230 nan 0.000 0.454 49 V N 3.044 122.967 119.914 0.015 0.000 2.644 49 V HA 0.871 4.991 4.120 0.000 0.000 0.295 49 V C 0.105 176.211 176.094 0.021 0.000 1.053 49 V CA -0.133 62.178 62.300 0.018 0.000 0.987 49 V CB 1.550 33.383 31.823 0.018 0.000 1.006 49 V HN 1.097 nan 8.190 nan 0.000 0.472 50 A N 4.572 127.408 122.820 0.027 0.000 2.590 50 A HA 0.873 5.193 4.320 0.000 0.000 0.296 50 A C -0.623 176.986 177.584 0.042 0.000 1.050 50 A CA -0.013 52.043 52.037 0.033 0.000 0.697 50 A CB 1.016 20.035 19.000 0.033 0.000 1.277 50 A HN 1.883 nan 8.150 nan 0.000 0.411 51 A N 0.569 123.411 122.820 0.037 0.000 2.869 51 A HA 1.036 5.356 4.320 0.000 0.000 0.244 51 A C 0.594 178.195 177.584 0.028 0.000 1.374 51 A CA 0.311 52.367 52.037 0.032 0.000 0.913 51 A CB 0.713 19.722 19.000 0.015 0.000 1.589 51 A HN 2.699 nan 8.150 nan 0.000 0.485 52 S N -2.911 112.783 115.700 -0.009 0.000 2.761 52 S HA 0.393 4.863 4.470 0.000 0.000 0.290 52 S C -0.620 173.903 174.600 -0.128 0.000 1.222 52 S CA 0.192 58.351 58.200 -0.068 0.000 0.954 52 S CB 0.402 63.537 63.200 -0.108 0.000 1.281 52 S HN 0.742 nan 8.310 nan 0.000 0.527 53 T N 1.275 115.685 114.554 -0.239 0.000 4.058 53 T HA 0.587 4.937 4.350 0.000 0.000 0.252 53 T C -0.030 174.454 174.700 -0.359 0.000 1.264 53 T CA 0.302 62.214 62.100 -0.313 0.000 1.094 53 T CB -0.351 68.267 68.868 -0.417 0.000 1.316 53 T HN 1.083 nan 8.240 nan 0.000 0.872 54 V N 0.678 120.486 119.914 -0.177 0.000 5.960 54 V HA 0.055 4.175 4.120 0.000 0.000 0.970 54 V C -0.004 176.072 176.094 -0.030 0.000 2.688 54 V CA -0.197 62.055 62.300 -0.081 0.000 4.961 54 V CB -0.021 31.828 31.823 0.043 0.000 0.341 54 V HN 0.467 nan 8.190 nan 0.000 0.680 55 E N 0.267 120.441 120.200 -0.043 0.000 2.831 55 E HA 0.275 4.625 4.350 0.000 0.000 0.254 55 E C 0.304 176.890 176.600 -0.023 0.000 1.015 55 E CA -0.542 55.846 56.400 -0.019 0.000 1.016 55 E CB 0.245 29.937 29.700 -0.013 0.000 2.665 55 E HN 0.200 nan 8.360 nan 0.000 0.583 56 K N 1.455 121.841 120.400 -0.025 0.000 2.320 56 K HA 0.111 4.431 4.320 0.000 0.000 0.273 56 K C -0.742 175.841 176.600 -0.029 0.000 1.146 56 K CA 0.457 56.731 56.287 -0.021 0.000 1.144 56 K CB -0.320 32.169 32.500 -0.019 0.000 0.878 56 K HN 0.391 nan 8.250 nan 0.000 0.458 57 A N 5.575 128.381 122.820 -0.024 0.000 3.368 57 A HA 0.184 4.504 4.320 0.000 0.000 0.211 57 A C 0.720 178.292 177.584 -0.020 0.000 1.004 57 A CA -0.605 51.416 52.037 -0.027 0.000 1.059 57 A CB -0.572 18.410 19.000 -0.031 0.000 1.298 57 A HN 0.721 nan 8.150 nan 0.000 0.613 58 I N -2.673 117.887 120.570 -0.017 0.000 2.133 58 I HA 0.106 4.276 4.170 0.000 0.000 0.238 58 I C 1.674 177.782 176.117 -0.015 0.000 1.074 58 I CA 1.923 63.215 61.300 -0.013 0.000 1.342 58 I CB -0.264 37.730 38.000 -0.009 0.000 1.053 58 I HN 0.369 nan 8.210 nan 0.000 0.404 59 A N -0.591 122.218 122.820 -0.018 0.000 2.212 59 A HA 0.218 4.538 4.320 0.000 0.000 0.169 59 A C 0.336 177.903 177.584 -0.028 0.000 1.802 59 A CA -0.268 51.756 52.037 -0.021 0.000 1.344 59 A CB 0.465 19.456 19.000 -0.015 0.000 1.566 59 A HN 0.312 nan 8.150 nan 0.000 0.419 60 E N 1.706 121.890 120.200 -0.027 0.000 3.303 60 E HA 0.360 4.710 4.350 0.000 0.000 0.215 60 E C -0.698 175.880 176.600 -0.037 0.000 1.181 60 E CA -0.498 55.881 56.400 -0.034 0.000 0.998 60 E CB 0.588 30.276 29.700 -0.020 0.000 1.312 60 E HN 0.445 nan 8.360 nan 0.000 0.412 61 Q N 0.071 119.841 119.800 -0.050 0.000 3.160 61 Q HA -0.093 4.247 4.340 0.000 0.000 0.247 61 Q C 0.009 175.985 176.000 -0.040 0.000 1.257 61 Q CA 0.489 56.262 55.803 -0.050 0.000 1.155 61 Q CB 0.131 28.828 28.738 -0.068 0.000 1.413 61 Q HN 0.405 nan 8.270 nan 0.000 0.608 62 L N 1.756 122.951 121.223 -0.045 0.000 2.698 62 L HA -0.074 4.266 4.340 0.000 0.000 0.272 62 L C 0.957 177.803 176.870 -0.040 0.000 1.154 62 L CA 0.342 55.158 54.840 -0.040 0.000 0.964 62 L CB -0.401 41.624 42.059 -0.056 0.000 1.272 62 L HN 0.338 nan 8.230 nan 0.000 0.483 63 K N 2.056 122.451 120.400 -0.008 0.000 2.797 63 K HA -0.054 4.266 4.320 0.000 0.000 0.307 63 K C 0.466 177.080 176.600 0.024 0.000 1.072 63 K CA -0.065 56.227 56.287 0.007 0.000 0.981 63 K CB -0.138 32.414 32.500 0.087 0.000 1.078 63 K HN 0.295 nan 8.250 nan 0.000 0.459 64 Y N 1.892 122.176 120.300 -0.027 0.000 3.637 64 Y HA -0.188 4.362 4.550 0.000 0.000 0.351 64 Y C 0.674 176.557 175.900 -0.029 0.000 0.868 64 Y CA 0.551 58.636 58.100 -0.025 0.000 2.081 64 Y CB -1.421 37.028 38.460 -0.018 0.000 2.441 64 Y HN 0.383 nan 8.280 nan 0.000 0.390 65 T N -4.257 110.324 114.554 0.045 0.000 2.653 65 T HA 0.714 5.064 4.350 0.000 0.000 0.306 65 T C 0.437 175.118 174.700 -0.032 0.000 1.426 65 T CA -0.476 61.638 62.100 0.022 0.000 1.008 65 T CB 1.597 70.479 68.868 0.024 0.000 1.692 65 T HN 0.277 nan 8.240 nan 0.000 0.483 66 G N 0.983 109.764 108.800 -0.031 0.000 2.665 66 G HA2 0.221 4.181 3.960 0.000 0.000 0.220 66 G HA3 0.221 4.181 3.960 0.000 0.000 0.220 66 G C -0.338 174.566 174.900 0.006 0.000 1.002 66 G CA 0.367 45.441 45.100 -0.043 0.000 0.893 66 G HN 1.165 nan 8.290 nan 0.000 0.586 67 N N -0.982 117.724 118.700 0.011 0.000 3.664 67 N HA 0.344 5.084 4.740 0.000 0.000 0.334 67 N C 1.155 176.679 175.510 0.023 0.000 1.536 67 N CA -0.137 52.928 53.050 0.025 0.000 0.649 67 N CB -0.107 38.395 38.487 0.026 0.000 3.017 67 N HN -0.064 nan 8.380 nan 0.000 0.574 68 K N -0.226 120.186 120.400 0.020 0.000 1.978 68 K HA -0.077 4.243 4.320 0.000 0.000 0.214 68 K C 0.801 177.410 176.600 0.014 0.000 1.049 68 K CA 2.402 58.699 56.287 0.017 0.000 0.939 68 K CB -0.452 32.053 32.500 0.010 0.000 0.721 68 K HN 0.427 nan 8.250 nan 0.000 0.441 69 D N 0.184 120.590 120.400 0.011 0.000 2.144 69 D HA -0.109 4.531 4.640 0.000 0.000 0.199 69 D C 1.652 177.959 176.300 0.011 0.000 0.984 69 D CA 1.206 55.211 54.000 0.009 0.000 0.834 69 D CB -0.300 40.503 40.800 0.005 0.000 0.955 69 D HN 0.277 nan 8.370 nan 0.000 0.465 70 A N 1.436 124.263 122.820 0.012 0.000 1.836 70 A HA -0.111 4.209 4.320 0.000 0.000 0.215 70 A C 2.374 179.959 177.584 0.002 0.000 1.214 70 A CA 2.768 54.806 52.037 0.002 0.000 0.636 70 A CB -1.363 17.631 19.000 -0.011 0.000 0.847 70 A HN 0.218 nan 8.150 nan 0.000 0.451 71 A N -0.410 122.414 122.820 0.007 0.000 1.954 71 A HA -0.008 4.312 4.320 0.000 0.000 0.222 71 A C 1.988 179.586 177.584 0.024 0.000 1.199 71 A CA 2.391 54.439 52.037 0.018 0.000 0.657 71 A CB -1.230 17.792 19.000 0.036 0.000 0.823 71 A HN 1.553 nan 8.150 nan 0.000 0.463 72 A N -1.667 121.167 122.820 0.022 0.000 2.916 72 A HA 0.597 4.917 4.320 0.000 0.000 0.254 72 A C 1.147 178.742 177.584 0.018 0.000 1.544 72 A CA 0.922 52.974 52.037 0.024 0.000 1.224 72 A CB -0.905 18.105 19.000 0.018 0.000 1.012 72 A HN 1.234 nan 8.150 nan 0.000 0.636 73 A N -0.960 121.870 122.820 0.017 0.000 1.895 73 A HA 0.244 4.564 4.320 0.000 0.000 0.198 73 A C 1.692 179.285 177.584 0.015 0.000 1.709 73 A CA 0.920 52.964 52.037 0.012 0.000 1.194 73 A CB -0.472 18.532 19.000 0.006 0.000 1.260 73 A HN 0.982 nan 8.150 nan 0.000 0.441 74 V N -0.801 119.122 119.914 0.014 0.000 2.594 74 V HA -0.029 4.091 4.120 0.000 0.000 0.253 74 V C 2.305 178.418 176.094 0.032 0.000 1.069 74 V CA 2.039 64.350 62.300 0.019 0.000 1.082 74 V CB -1.888 29.947 31.823 0.018 0.000 0.680 74 V HN 0.400 nan 8.190 nan 0.000 0.469 75 G N 0.669 109.494 108.800 0.040 0.000 2.446 75 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 75 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 75 G C 1.614 176.542 174.900 0.046 0.000 1.168 75 G CA 1.161 46.294 45.100 0.056 0.000 0.771 75 G HN 0.551 nan 8.290 nan 0.000 0.551 76 K N 0.533 120.952 120.400 0.032 0.000 2.032 76 K HA 0.034 4.354 4.320 0.000 0.000 0.209 76 K C 2.844 179.458 176.600 0.023 0.000 1.048 76 K CA 1.373 57.674 56.287 0.024 0.000 0.927 76 K CB -0.190 32.319 32.500 0.016 0.000 0.712 76 K HN 0.308 nan 8.250 nan 0.000 0.441 77 A N 0.485 123.318 122.820 0.022 0.000 1.871 77 A HA -0.002 4.318 4.320 0.000 0.000 0.211 77 A C 2.332 179.930 177.584 0.024 0.000 1.207 77 A CA 0.560 52.609 52.037 0.019 0.000 0.620 77 A CB -0.527 18.481 19.000 0.013 0.000 0.860 77 A HN 0.030 nan 8.150 nan 0.000 0.450 78 V N 0.612 120.543 119.914 0.027 0.000 2.370 78 V HA -0.336 3.784 4.120 0.000 0.000 0.252 78 V C 2.989 179.104 176.094 0.036 0.000 1.068 78 V CA 2.151 64.469 62.300 0.030 0.000 1.061 78 V CB -1.335 30.506 31.823 0.031 0.000 0.656 78 V HN 0.604 nan 8.190 nan 0.000 0.455 79 A N -0.848 122.000 122.820 0.046 0.000 1.855 79 A HA -0.214 4.106 4.320 0.000 0.000 0.215 79 A C 2.319 179.927 177.584 0.041 0.000 1.191 79 A CA 1.604 53.675 52.037 0.056 0.000 0.613 79 A CB -0.531 18.509 19.000 0.066 0.000 0.829 79 A HN 0.481 nan 8.150 nan 0.000 0.442 80 E N -0.007 120.212 120.200 0.031 0.000 2.130 80 E HA -0.197 4.153 4.350 0.000 0.000 0.196 80 E C 1.855 178.469 176.600 0.024 0.000 0.998 80 E CA 1.033 57.448 56.400 0.024 0.000 0.806 80 E CB -0.140 29.572 29.700 0.019 0.000 0.738 80 E HN 0.530 nan 8.360 nan 0.000 0.459 81 R N -0.201 120.314 120.500 0.025 0.000 2.328 81 R HA 0.099 4.439 4.340 0.000 0.000 0.200 81 R C 0.305 176.619 176.300 0.025 0.000 0.983 81 R CA 0.226 56.339 56.100 0.022 0.000 1.062 81 R CB 0.162 30.474 30.300 0.021 0.000 0.956 81 R HN -0.051 nan 8.270 nan 0.000 0.479 82 A N 0.955 123.793 122.820 0.030 0.000 2.671 82 A HA 0.193 4.513 4.320 0.000 0.000 0.306 82 A C 0.179 177.779 177.584 0.027 0.000 1.473 82 A CA -0.006 52.050 52.037 0.032 0.000 1.155 82 A CB 0.074 19.101 19.000 0.044 0.000 1.123 82 A HN 0.144 nan 8.150 nan 0.000 0.545 83 L N 0.851 122.088 121.223 0.023 0.000 2.865 83 L HA 0.300 4.640 4.340 0.000 0.000 0.167 83 L C 1.224 178.104 176.870 0.018 0.000 1.135 83 L CA 0.672 55.523 54.840 0.019 0.000 0.895 83 L CB -1.395 40.674 42.059 0.016 0.000 1.643 83 L HN 0.572 nan 8.230 nan 0.000 0.518 84 E N 0.891 121.101 120.200 0.016 0.000 2.824 84 E HA -0.142 4.208 4.350 0.000 0.000 0.298 84 E C 0.297 176.906 176.600 0.015 0.000 1.457 84 E CA 0.566 56.975 56.400 0.014 0.000 1.472 84 E CB 0.085 29.794 29.700 0.014 0.000 0.918 84 E HN -0.095 nan 8.360 nan 0.000 0.523 85 K N 1.282 121.690 120.400 0.013 0.000 2.652 85 K HA 0.154 4.474 4.320 0.000 0.000 0.239 85 K C 0.296 176.905 176.600 0.015 0.000 1.235 85 K CA 0.810 57.105 56.287 0.013 0.000 1.191 85 K CB -0.677 31.830 32.500 0.011 0.000 1.348 85 K HN 0.579 nan 8.250 nan 0.000 0.239 86 G N 0.588 109.398 108.800 0.018 0.000 2.294 86 G HA2 -0.081 3.879 3.960 0.000 0.000 0.061 86 G HA3 -0.081 3.879 3.960 0.000 0.000 0.061 86 G C 0.423 175.339 174.900 0.025 0.000 0.835 86 G CA -0.051 45.061 45.100 0.021 0.000 1.182 86 G HN 0.329 nan 8.290 nan 0.000 0.449 87 I N -1.057 119.530 120.570 0.029 0.000 4.014 87 I HA -0.312 3.858 4.170 0.000 0.000 0.127 87 I C 1.212 177.356 176.117 0.045 0.000 0.414 87 I CA 3.143 64.463 61.300 0.034 0.000 1.230 87 I CB -1.473 36.545 38.000 0.030 0.000 1.086 87 I HN 0.660 nan 8.210 nan 0.000 0.197 88 K N 1.441 121.865 120.400 0.041 0.000 1.995 88 K HA -0.042 4.278 4.320 0.000 0.000 0.217 88 K C 0.100 176.734 176.600 0.056 0.000 1.030 88 K CA 1.435 57.748 56.287 0.043 0.000 0.971 88 K CB -0.502 32.018 32.500 0.033 0.000 0.775 88 K HN 0.552 nan 8.250 nan 0.000 0.446 89 D N 0.902 121.332 120.400 0.050 0.000 2.648 89 D HA -0.081 4.559 4.640 0.000 0.000 0.229 89 D C -0.349 176.002 176.300 0.085 0.000 1.119 89 D CA 0.333 54.368 54.000 0.058 0.000 0.850 89 D CB 0.425 41.252 40.800 0.046 0.000 1.169 89 D HN -0.022 nan 8.370 nan 0.000 0.489 90 V N 2.869 122.846 119.914 0.105 0.000 3.274 90 V HA -0.233 3.887 4.120 0.000 0.000 0.250 90 V C 1.128 177.331 176.094 0.180 0.000 0.960 90 V CA 0.724 63.122 62.300 0.163 0.000 1.100 90 V CB -1.125 30.786 31.823 0.147 0.000 0.730 90 V HN 0.585 nan 8.190 nan 0.000 0.454 91 S N 2.884 118.692 115.700 0.180 0.000 2.536 91 S HA 0.633 5.103 4.470 0.000 0.000 0.248 91 S C -0.451 174.254 174.600 0.175 0.000 1.287 91 S CA 0.026 58.296 58.200 0.117 0.000 0.978 91 S CB 0.697 63.917 63.200 0.033 0.000 0.992 91 S HN 0.620 nan 8.310 nan 0.000 0.539 92 F N -0.498 119.348 119.950 -0.174 0.000 2.741 92 F HA 0.339 4.866 4.527 0.000 0.000 0.313 92 F C -1.486 174.057 175.800 -0.428 0.000 1.153 92 F CA -0.846 56.971 58.000 -0.306 0.000 0.931 92 F CB 1.509 40.436 39.000 -0.120 0.000 1.335 92 F HN 0.483 nan 8.300 nan 0.000 0.460 93 D N 2.893 122.004 120.400 -2.149 0.000 2.443 93 D HA 0.165 4.805 4.640 0.000 0.000 0.221 93 D C -0.496 175.532 176.300 -0.453 0.000 1.097 93 D CA -0.512 52.664 54.000 -1.372 0.000 0.865 93 D CB 0.775 40.651 40.800 -1.540 0.000 1.034 93 D HN 0.466 nan 8.370 nan 0.000 0.511 94 R N 2.426 122.824 120.500 -0.169 0.000 2.543 94 R HA -0.027 4.313 4.340 0.000 0.000 0.348 94 R C 0.916 177.225 176.300 0.014 0.000 0.981 94 R CA 0.283 56.386 56.100 0.005 0.000 1.019 94 R CB -0.352 29.953 30.300 0.008 0.000 0.944 94 R HN 0.165 nan 8.270 nan 0.000 0.425 95 S N 3.589 119.332 115.700 0.072 0.000 2.359 95 S HA -0.144 4.326 4.470 0.000 0.000 0.223 95 S C 1.780 176.441 174.600 0.101 0.000 1.039 95 S CA 1.586 59.828 58.200 0.070 0.000 1.042 95 S CB -0.558 62.689 63.200 0.078 0.000 0.915 95 S HN 0.955 nan 8.310 nan 0.000 0.439 96 G N 0.747 109.607 108.800 0.101 0.000 2.366 96 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 96 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 96 G C 0.278 175.304 174.900 0.211 0.000 0.986 96 G CA 1.275 46.437 45.100 0.103 0.000 0.632 96 G HN 0.644 nan 8.290 nan 0.000 0.555 97 F N -2.199 117.760 119.950 0.015 0.000 3.881 97 F HA 0.366 4.893 4.527 0.000 0.000 0.307 97 F C -0.995 174.848 175.800 0.073 0.000 0.907 97 F CA -0.537 57.477 58.000 0.024 0.000 0.785 97 F CB -0.452 38.543 39.000 -0.009 0.000 1.926 97 F HN 0.033 nan 8.300 nan 0.000 0.422 98 Q N 1.746 120.899 119.800 -1.079 0.000 2.269 98 Q HA -0.013 4.327 4.340 0.000 0.000 0.300 98 Q C -1.242 174.656 176.000 -0.171 0.000 1.070 98 Q CA 0.442 55.828 55.803 -0.694 0.000 0.957 98 Q CB -0.008 28.133 28.738 -0.995 0.000 1.131 98 Q HN 0.501 nan 8.270 nan 0.000 0.377 99 Y N 4.266 124.480 120.300 -0.143 0.000 2.595 99 Y HA 0.148 4.698 4.550 0.000 0.000 0.347 99 Y C 0.234 176.130 175.900 -0.007 0.000 1.025 99 Y CA 0.307 58.374 58.100 -0.054 0.000 1.295 99 Y CB -0.108 38.334 38.460 -0.030 0.000 1.147 99 Y HN 0.871 nan 8.280 nan 0.000 0.515 100 H N 0.986 119.878 119.070 -0.297 0.000 3.847 100 H HA 0.193 4.749 4.556 0.000 0.000 0.111 100 H C 1.210 176.414 175.328 -0.207 0.000 1.271 100 H CA 0.307 56.162 56.048 -0.321 0.000 1.085 100 H CB -0.076 29.561 29.762 -0.209 0.000 0.892 100 H HN 0.592 nan 8.280 nan 0.000 0.181 101 G N 0.362 109.219 108.800 0.094 0.000 3.107 101 G HA2 0.018 3.978 3.960 0.000 0.000 0.155 101 G HA3 0.018 3.978 3.960 0.000 0.000 0.155 101 G C 0.803 175.717 174.900 0.024 0.000 1.875 101 G CA 0.282 45.401 45.100 0.033 0.000 1.004 101 G HN 0.343 nan 8.290 nan 0.000 0.480 102 R N -0.558 119.956 120.500 0.024 0.000 2.228 102 R HA -0.191 4.149 4.340 0.000 0.000 0.259 102 R C 2.595 178.927 176.300 0.053 0.000 1.183 102 R CA 1.762 57.886 56.100 0.041 0.000 1.002 102 R CB -0.592 29.742 30.300 0.056 0.000 0.879 102 R HN 0.367 nan 8.270 nan 0.000 0.467 103 V N -1.760 118.185 119.914 0.052 0.000 2.221 103 V HA -0.244 3.876 4.120 0.000 0.000 0.240 103 V C 2.220 178.360 176.094 0.077 0.000 1.041 103 V CA 1.857 64.201 62.300 0.073 0.000 0.991 103 V CB -1.167 30.693 31.823 0.061 0.000 0.634 103 V HN 0.312 nan 8.190 nan 0.000 0.450 104 Q N 0.736 120.551 119.800 0.025 0.000 2.224 104 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 104 Q C 2.220 178.218 176.000 -0.002 0.000 0.970 104 Q CA 1.648 57.437 55.803 -0.023 0.000 0.865 104 Q CB -0.397 28.094 28.738 -0.411 0.000 0.922 104 Q HN 0.725 nan 8.270 nan 0.000 0.445 105 A N 1.644 124.464 122.820 0.001 0.000 1.915 105 A HA -0.258 4.062 4.320 0.000 0.000 0.220 105 A C 2.029 179.631 177.584 0.030 0.000 1.198 105 A CA 1.855 53.899 52.037 0.011 0.000 0.647 105 A CB -1.022 17.989 19.000 0.019 0.000 0.825 105 A HN 0.591 nan 8.150 nan 0.000 0.456 106 L N -1.480 119.774 121.223 0.052 0.000 2.217 106 L HA 0.111 4.451 4.340 0.000 0.000 0.211 106 L C 2.505 179.433 176.870 0.096 0.000 1.107 106 L CA 1.311 56.191 54.840 0.066 0.000 0.783 106 L CB -0.419 41.682 42.059 0.070 0.000 0.919 106 L HN 0.422 nan 8.230 nan 0.000 0.442 107 A N 1.478 124.371 122.820 0.123 0.000 1.873 107 A HA -0.307 4.013 4.320 0.000 0.000 0.211 107 A C 1.680 179.336 177.584 0.121 0.000 1.218 107 A CA 1.894 54.048 52.037 0.195 0.000 0.659 107 A CB -1.330 17.851 19.000 0.301 0.000 0.853 107 A HN 0.684 nan 8.150 nan 0.000 0.466 108 D N 0.054 120.491 120.400 0.062 0.000 2.403 108 D HA 0.170 4.810 4.640 0.000 0.000 0.227 108 D C 1.237 177.534 176.300 -0.006 0.000 0.995 108 D CA 1.168 55.167 54.000 -0.001 0.000 0.928 108 D CB -0.265 40.523 40.800 -0.019 0.000 0.887 108 D HN 0.411 nan 8.370 nan 0.000 0.529 109 A N 0.998 123.831 122.820 0.021 0.000 1.850 109 A HA 0.346 4.666 4.320 0.000 0.000 0.212 109 A C 2.425 180.029 177.584 0.034 0.000 1.208 109 A CA 1.250 53.299 52.037 0.020 0.000 0.609 109 A CB -1.071 17.946 19.000 0.028 0.000 0.860 109 A HN 0.297 nan 8.150 nan 0.000 0.448 110 A N -0.239 122.628 122.820 0.079 0.000 2.042 110 A HA -0.236 4.084 4.320 0.000 0.000 0.222 110 A C 2.223 179.862 177.584 0.093 0.000 1.167 110 A CA 1.916 54.030 52.037 0.127 0.000 0.649 110 A CB -0.465 18.677 19.000 0.237 0.000 0.809 110 A HN 0.550 nan 8.150 nan 0.000 0.457 111 R N -1.359 119.131 120.500 -0.017 0.000 2.140 111 R HA 0.037 4.377 4.340 0.000 0.000 0.213 111 R C 1.952 178.199 176.300 -0.088 0.000 1.059 111 R CA 0.671 56.672 56.100 -0.164 0.000 1.000 111 R CB -0.180 29.896 30.300 -0.372 0.000 0.910 111 R HN 0.653 nan 8.270 nan 0.000 0.455 112 E N 0.846 121.017 120.200 -0.048 0.000 2.169 112 E HA -0.243 4.107 4.350 0.000 0.000 0.202 112 E C 1.071 177.658 176.600 -0.023 0.000 1.016 112 E CA 1.438 57.818 56.400 -0.032 0.000 0.817 112 E CB 0.019 29.709 29.700 -0.016 0.000 0.736 112 E HN 0.328 nan 8.360 nan 0.000 0.462 113 A N 0.211 123.025 122.820 -0.011 0.000 3.155 113 A HA 0.438 4.758 4.320 0.000 0.000 0.170 113 A C 1.315 178.894 177.584 -0.009 0.000 2.084 113 A CA 0.321 52.357 52.037 -0.002 0.000 1.019 113 A CB -0.900 18.109 19.000 0.014 0.000 1.912 113 A HN 0.283 nan 8.150 nan 0.000 0.816 114 G N -1.981 106.824 108.800 0.008 0.000 3.224 114 G HA2 0.443 4.403 3.960 0.000 0.000 0.161 114 G HA3 0.443 4.403 3.960 0.000 0.000 0.161 114 G C -0.018 174.893 174.900 0.017 0.000 1.872 114 G CA 0.320 45.426 45.100 0.010 0.000 1.012 114 G HN 0.978 nan 8.290 nan 0.000 0.504 115 L N -2.189 119.071 121.223 0.062 0.000 0.600 115 L HA -0.150 4.190 4.340 0.000 0.000 0.356 115 L C -0.274 176.643 176.870 0.079 0.000 1.022 115 L CA 0.876 55.796 54.840 0.133 0.000 1.223 115 L CB -0.555 41.667 42.059 0.272 0.000 0.047 115 L HN 0.760 nan 8.230 nan 0.000 0.094 116 Q N 0.005 119.924 119.800 0.198 0.000 2.281 116 Q HA 0.774 5.114 4.340 0.000 0.000 0.263 116 Q C -1.217 174.991 176.000 0.346 0.000 0.989 116 Q CA -0.359 55.508 55.803 0.106 0.000 0.852 116 Q CB 2.509 31.305 28.738 0.096 0.000 1.337 116 Q HN 0.482 nan 8.270 nan 0.000 0.418 117 F N 0.000 119.994 119.950 0.074 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.097 58.000 0.162 0.000 1.383 117 F CB 0.000 39.055 39.000 0.092 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574