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 1vh5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.541 174.600 -0.099 0.000 1.055 0 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 0 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 1 L N 4.086 125.255 121.223 -0.090 0.000 2.325 1 L HA 0.574 4.925 4.340 0.019 0.000 0.284 1 L C 1.052 177.790 176.870 -0.219 0.000 1.089 1 L CA -0.309 54.454 54.840 -0.128 0.000 0.836 1 L CB 0.327 42.368 42.059 -0.030 0.000 1.184 1 L HN 0.524 nan 8.230 nan 0.000 0.444 2 I N 1.001 121.291 120.570 -0.466 0.000 3.228 2 I HA 0.168 4.349 4.170 0.019 0.000 0.279 2 I C 0.127 176.046 176.117 -0.330 0.000 1.221 2 I CA -0.426 60.601 61.300 -0.455 0.000 1.458 2 I CB -0.215 37.438 38.000 -0.578 0.000 1.105 2 I HN 0.427 nan 8.210 nan 0.000 0.445 3 W N 2.621 123.936 121.300 0.024 0.000 2.170 3 W HA 0.321 4.991 4.660 0.016 0.000 0.336 3 W C 1.166 177.669 176.519 -0.026 0.000 1.283 3 W CA -0.823 56.524 57.345 0.002 0.000 1.224 3 W CB 0.556 30.005 29.460 -0.017 0.000 1.132 3 W HN -0.190 nan 8.180 nan 0.000 0.571 4 K N 1.273 121.794 120.400 0.202 0.000 2.353 4 K HA 0.191 4.522 4.320 0.019 0.000 0.195 4 K C 0.300 176.914 176.600 0.024 0.000 1.031 4 K CA 0.249 56.578 56.287 0.070 0.000 1.079 4 K CB 0.467 32.976 32.500 0.015 0.000 0.857 4 K HN 0.384 nan 8.250 nan 0.000 0.535 5 R N 0.912 121.425 120.500 0.021 0.000 2.750 5 R HA 0.298 4.649 4.340 0.019 0.000 0.281 5 R C -0.987 175.284 176.300 -0.049 0.000 0.972 5 R CA -0.921 55.143 56.100 -0.061 0.000 0.912 5 R CB 1.816 32.002 30.300 -0.190 0.000 1.187 5 R HN -0.233 nan 8.270 nan 0.000 0.464 6 K N 2.161 122.529 120.400 -0.054 0.000 2.156 6 K HA 0.513 4.844 4.320 0.019 0.000 0.271 6 K C -1.064 175.470 176.600 -0.110 0.000 0.995 6 K CA -0.351 55.892 56.287 -0.074 0.000 0.890 6 K CB 0.932 33.410 32.500 -0.036 0.000 1.073 6 K HN 0.569 nan 8.250 nan 0.000 0.454 7 I N 2.557 123.028 120.570 -0.164 0.000 2.752 7 I HA 0.324 4.506 4.170 0.019 0.000 0.295 7 I C -0.688 175.331 176.117 -0.162 0.000 1.219 7 I CA -0.502 60.702 61.300 -0.161 0.000 1.030 7 I CB 2.206 40.082 38.000 -0.206 0.000 1.259 7 I HN 0.873 nan 8.210 nan 0.000 0.423 8 T N 3.702 118.185 114.554 -0.118 0.000 2.849 8 T HA 0.342 4.704 4.350 0.019 0.000 0.284 8 T C 1.294 175.925 174.700 -0.114 0.000 1.004 8 T CA -0.687 61.355 62.100 -0.098 0.000 1.021 8 T CB 1.300 70.131 68.868 -0.061 0.000 1.013 8 T HN 0.574 nan 8.240 nan 0.000 0.527 9 L N 0.195 121.369 121.223 -0.081 0.000 2.079 9 L HA -0.115 4.237 4.340 0.019 0.000 0.210 9 L C 3.077 179.926 176.870 -0.036 0.000 1.081 9 L CA 1.602 56.411 54.840 -0.051 0.000 0.752 9 L CB -0.547 41.513 42.059 0.002 0.000 0.896 9 L HN 0.854 nan 8.230 nan 0.000 0.433 10 E N -0.182 120.000 120.200 -0.030 0.000 2.049 10 E HA -0.275 4.087 4.350 0.019 0.000 0.198 10 E C 2.204 178.780 176.600 -0.040 0.000 1.007 10 E CA 1.433 57.820 56.400 -0.022 0.000 0.809 10 E CB -0.111 29.577 29.700 -0.020 0.000 0.749 10 E HN 0.521 nan 8.360 nan 0.000 0.450 11 A N 0.634 123.416 122.820 -0.063 0.000 1.968 11 A HA -0.128 4.203 4.320 0.019 0.000 0.217 11 A C 2.038 179.553 177.584 -0.114 0.000 1.169 11 A CA 0.681 52.673 52.037 -0.075 0.000 0.638 11 A CB -0.352 18.604 19.000 -0.073 0.000 0.812 11 A HN 0.195 nan 8.150 nan 0.000 0.446 12 L N 0.677 121.799 121.223 -0.169 0.000 1.994 12 L HA -0.152 4.199 4.340 0.019 0.000 0.208 12 L C 1.833 178.599 176.870 -0.173 0.000 1.071 12 L CA 1.998 56.657 54.840 -0.302 0.000 0.745 12 L CB -0.975 40.807 42.059 -0.463 0.000 0.892 12 L HN 0.352 nan 8.230 nan 0.000 0.431 13 N N -0.350 118.333 118.700 -0.029 0.000 2.309 13 N HA -0.073 4.678 4.740 0.019 0.000 0.182 13 N C 1.723 177.255 175.510 0.036 0.000 1.018 13 N CA 1.180 54.279 53.050 0.082 0.000 0.876 13 N CB -0.153 38.391 38.487 0.095 0.000 0.972 13 N HN 0.454 nan 8.380 nan 0.000 0.434 14 A N 0.907 123.722 122.820 -0.008 0.000 2.070 14 A HA -0.055 4.276 4.320 0.019 0.000 0.220 14 A C 2.220 179.793 177.584 -0.019 0.000 1.159 14 A CA 0.820 52.849 52.037 -0.013 0.000 0.656 14 A CB -0.395 18.589 19.000 -0.026 0.000 0.800 14 A HN 0.206 nan 8.150 nan 0.000 0.453 15 M N -0.737 118.841 119.600 -0.037 0.000 2.213 15 M HA -0.102 4.390 4.480 0.019 0.000 0.263 15 M C 2.092 178.385 176.300 -0.011 0.000 1.062 15 M CA 1.344 56.615 55.300 -0.049 0.000 1.105 15 M CB -0.343 32.201 32.600 -0.094 0.000 1.385 15 M HN 0.495 nan 8.290 nan 0.000 0.417 16 G N -0.316 108.501 108.800 0.029 0.000 2.650 16 G HA2 -0.098 3.874 3.960 0.019 0.000 0.214 16 G HA3 -0.098 3.874 3.960 0.019 0.000 0.214 16 G C 0.403 175.327 174.900 0.039 0.000 1.136 16 G CA -0.222 44.909 45.100 0.051 0.000 0.789 16 G HN 0.465 nan 8.290 nan 0.000 0.536 17 E N 0.543 120.758 120.200 0.025 0.000 2.415 17 E HA 0.335 4.696 4.350 0.019 0.000 0.260 17 E C 1.274 177.887 176.600 0.020 0.000 1.016 17 E CA 0.398 56.812 56.400 0.025 0.000 0.924 17 E CB -0.062 29.646 29.700 0.013 0.000 0.961 17 E HN 0.260 nan 8.360 nan 0.000 0.459 18 G N 3.838 112.658 108.800 0.033 0.000 2.143 18 G HA2 -0.312 3.659 3.960 0.019 0.000 0.249 18 G HA3 -0.312 3.659 3.960 0.019 0.000 0.249 18 G C -0.154 174.751 174.900 0.009 0.000 0.981 18 G CA 0.633 45.746 45.100 0.021 0.000 0.665 18 G HN 0.794 nan 8.290 nan 0.000 0.528 19 N N -2.451 116.264 118.700 0.025 0.000 3.229 19 N HA 0.668 5.420 4.740 0.019 0.000 0.315 19 N C 1.190 176.731 175.510 0.051 0.000 1.520 19 N CA -0.349 52.707 53.050 0.010 0.000 0.769 19 N CB 0.210 38.696 38.487 -0.002 0.000 1.766 19 N HN -0.035 nan 8.380 nan 0.000 0.618 20 M N -0.019 119.602 119.600 0.036 0.000 2.159 20 M HA -0.078 4.413 4.480 0.019 0.000 0.263 20 M C 0.860 177.233 176.300 0.121 0.000 1.063 20 M CA 1.506 56.857 55.300 0.085 0.000 1.110 20 M CB -0.141 32.483 32.600 0.041 0.000 1.374 20 M HN 0.454 nan 8.290 nan 0.000 0.411 21 V N 0.321 120.282 119.914 0.078 0.000 2.287 21 V HA -0.238 3.894 4.120 0.019 0.000 0.248 21 V C 2.524 178.660 176.094 0.071 0.000 1.053 21 V CA 2.228 64.569 62.300 0.068 0.000 1.027 21 V CB -1.511 30.363 31.823 0.085 0.000 0.646 21 V HN 0.732 nan 8.190 nan 0.000 0.447 22 G N -1.315 107.537 108.800 0.087 0.000 2.404 22 G HA2 -0.304 3.667 3.960 0.019 0.000 0.215 22 G HA3 -0.304 3.667 3.960 0.019 0.000 0.215 22 G C 1.556 176.519 174.900 0.105 0.000 1.174 22 G CA 0.904 46.052 45.100 0.081 0.000 0.780 22 G HN 0.463 nan 8.290 nan 0.000 0.537 23 F N 1.208 121.150 119.950 -0.013 0.000 2.126 23 F HA 0.014 4.551 4.527 0.017 0.000 0.299 23 F C 2.183 177.971 175.800 -0.021 0.000 1.096 23 F CA 1.217 59.207 58.000 -0.017 0.000 1.255 23 F CB -0.030 38.958 39.000 -0.020 0.000 0.997 23 F HN 0.025 nan 8.300 nan 0.000 0.479 24 L N -0.308 120.921 121.223 0.010 0.000 2.591 24 L HA 0.046 4.398 4.340 0.019 0.000 0.228 24 L C 0.389 177.204 176.870 -0.093 0.000 1.133 24 L CA 0.651 55.435 54.840 -0.093 0.000 0.880 24 L CB -0.648 41.408 42.059 -0.006 0.000 1.033 24 L HN 0.109 nan 8.230 nan 0.000 0.450 25 D N 0.978 121.338 120.400 -0.067 0.000 2.800 25 D HA -0.220 4.432 4.640 0.019 0.000 0.232 25 D C 0.038 176.305 176.300 -0.056 0.000 1.137 25 D CA 0.427 54.394 54.000 -0.056 0.000 0.718 25 D CB -1.048 39.708 40.800 -0.073 0.000 1.084 25 D HN 0.238 nan 8.370 nan 0.000 0.432 26 I N 0.823 121.360 120.570 -0.056 0.000 2.533 26 I HA 0.099 4.281 4.170 0.019 0.000 0.284 26 I C 0.896 176.945 176.117 -0.114 0.000 1.109 26 I CA 0.203 61.437 61.300 -0.109 0.000 1.412 26 I CB 0.509 38.432 38.000 -0.127 0.000 1.396 26 I HN -0.067 nan 8.210 nan 0.000 0.543 27 R N 6.449 126.854 120.500 -0.157 0.000 2.476 27 R HA 0.385 4.737 4.340 0.019 0.000 0.305 27 R C -1.103 175.093 176.300 -0.173 0.000 0.965 27 R CA -0.951 55.100 56.100 -0.082 0.000 0.867 27 R CB 1.189 31.472 30.300 -0.028 0.000 1.176 27 R HN 0.312 nan 8.270 nan 0.000 0.447 28 F N 1.978 121.923 119.950 -0.008 0.000 2.538 28 F HA 0.086 4.623 4.527 0.017 0.000 0.371 28 F C 1.788 177.593 175.800 0.010 0.000 1.087 28 F CA 0.546 58.541 58.000 -0.007 0.000 1.250 28 F CB 0.882 39.858 39.000 -0.040 0.000 1.110 28 F HN 0.404 nan 8.300 nan 0.000 0.570 29 E N 0.989 121.286 120.200 0.163 0.000 2.421 29 E HA 0.014 4.376 4.350 0.019 0.000 0.209 29 E C -0.417 176.306 176.600 0.207 0.000 0.871 29 E CA 0.205 56.688 56.400 0.138 0.000 1.064 29 E CB 0.607 30.364 29.700 0.095 0.000 1.075 29 E HN 0.617 nan 8.360 nan 0.000 0.513 30 H N -0.297 118.835 119.070 0.103 0.000 3.099 30 H HA 0.387 4.953 4.556 0.016 0.000 0.342 30 H C -1.575 173.818 175.328 0.109 0.000 1.054 30 H CA -0.389 55.713 56.048 0.090 0.000 1.328 30 H CB 0.750 30.561 29.762 0.082 0.000 1.876 30 H HN -0.146 nan 8.280 nan 0.000 0.495 31 I N 5.286 125.601 120.570 -0.424 0.000 2.371 31 I HA 0.437 4.618 4.170 0.019 0.000 0.282 31 I C 0.955 176.807 176.117 -0.443 0.000 1.031 31 I CA -0.482 60.617 61.300 -0.336 0.000 1.180 31 I CB 1.370 39.193 38.000 -0.295 0.000 1.336 31 I HN 0.703 nan 8.210 nan 0.000 0.467 32 G N 3.121 111.760 108.800 -0.269 0.000 2.543 32 G HA2 0.128 4.099 3.960 0.019 0.000 0.290 32 G HA3 0.128 4.099 3.960 0.019 0.000 0.290 32 G C 0.358 175.440 174.900 0.304 0.000 1.310 32 G CA -0.255 44.862 45.100 0.029 0.000 1.025 32 G HN 0.523 nan 8.290 nan 0.000 0.502 33 D N -0.401 120.117 120.400 0.197 0.000 2.178 33 D HA -0.059 4.593 4.640 0.019 0.000 0.201 33 D C 1.173 177.405 176.300 -0.113 0.000 0.980 33 D CA 1.742 55.809 54.000 0.113 0.000 0.842 33 D CB 0.222 41.047 40.800 0.042 0.000 0.948 33 D HN 0.544 nan 8.370 nan 0.000 0.472 34 D N -1.782 118.598 120.400 -0.033 0.000 2.602 34 D HA 0.038 4.689 4.640 0.019 0.000 0.265 34 D C -0.290 176.035 176.300 0.042 0.000 1.454 34 D CA -0.278 53.616 54.000 -0.176 0.000 0.795 34 D CB -0.279 40.443 40.800 -0.129 0.000 1.140 34 D HN 0.074 nan 8.370 nan 0.000 0.486 35 T N -2.083 112.629 114.554 0.263 0.000 2.883 35 T HA 0.658 5.019 4.350 0.019 0.000 0.301 35 T C -1.362 173.631 174.700 0.488 0.000 1.158 35 T CA -0.954 61.364 62.100 0.364 0.000 1.007 35 T CB 2.248 71.293 68.868 0.296 0.000 1.186 35 T HN 0.057 nan 8.240 nan 0.000 0.499 36 L N 0.928 122.400 121.223 0.415 0.000 2.410 36 L HA 0.678 5.029 4.340 0.019 0.000 0.270 36 L C -1.062 175.973 176.870 0.275 0.000 0.983 36 L CA -0.375 54.654 54.840 0.315 0.000 0.822 36 L CB 1.874 44.086 42.059 0.255 0.000 1.285 36 L HN 0.905 nan 8.230 nan 0.000 0.409 37 E N 3.656 124.015 120.200 0.266 0.000 2.238 37 E HA 0.859 5.220 4.350 0.019 0.000 0.267 37 E C -1.275 175.381 176.600 0.092 0.000 0.887 37 E CA -1.030 55.484 56.400 0.191 0.000 0.769 37 E CB 2.212 32.034 29.700 0.203 0.000 1.187 37 E HN 0.719 nan 8.360 nan 0.000 0.416 38 A N 1.433 124.215 122.820 -0.063 0.000 2.539 38 A HA 0.739 5.071 4.320 0.019 0.000 0.296 38 A C -0.464 177.030 177.584 -0.150 0.000 1.073 38 A CA -0.723 51.157 52.037 -0.262 0.000 0.700 38 A CB 1.717 20.246 19.000 -0.785 0.000 1.296 38 A HN 0.583 nan 8.150 nan 0.000 0.405 39 T N -1.111 113.361 114.554 -0.137 0.000 2.940 39 T HA 0.793 5.155 4.350 0.019 0.000 0.288 39 T C -0.276 174.368 174.700 -0.093 0.000 1.045 39 T CA -0.623 61.432 62.100 -0.076 0.000 1.018 39 T CB 1.519 70.367 68.868 -0.034 0.000 1.151 39 T HN 1.111 nan 8.240 nan 0.000 0.529 40 M N 1.949 121.515 119.600 -0.057 0.000 2.365 40 M HA 0.442 4.934 4.480 0.019 0.000 0.287 40 M C -2.981 173.297 176.300 -0.036 0.000 1.154 40 M CA -2.045 53.222 55.300 -0.055 0.000 0.941 40 M CB 2.694 35.262 32.600 -0.054 0.000 1.704 40 M HN 0.457 nan 8.290 nan 0.000 0.479 41 P HA 0.180 nan 4.420 nan 0.000 0.274 41 P C -1.000 176.283 177.300 -0.028 0.000 1.231 41 P CA -0.333 62.746 63.100 -0.034 0.000 0.790 41 P CB 0.951 32.622 31.700 -0.047 0.000 0.951 42 V N 3.570 123.474 119.914 -0.017 0.000 2.304 42 V HA 0.234 4.366 4.120 0.019 0.000 0.262 42 V C 0.453 176.537 176.094 -0.017 0.000 1.061 42 V CA 0.225 62.519 62.300 -0.010 0.000 0.872 42 V CB -0.325 31.499 31.823 0.001 0.000 1.077 42 V HN 0.740 nan 8.190 nan 0.000 0.480 43 D N 2.641 123.025 120.400 -0.027 0.000 2.812 43 D HA 0.209 4.860 4.640 0.019 0.000 0.318 43 D C 1.238 177.515 176.300 -0.039 0.000 1.234 43 D CA 0.115 54.093 54.000 -0.037 0.000 0.989 43 D CB 0.957 41.724 40.800 -0.056 0.000 1.442 43 D HN 0.229 nan 8.370 nan 0.000 0.537 44 S N -0.679 114.992 115.700 -0.049 0.000 2.440 44 S HA -0.171 4.310 4.470 0.019 0.000 0.238 44 S C 1.471 176.042 174.600 -0.048 0.000 1.010 44 S CA 0.814 58.988 58.200 -0.043 0.000 0.972 44 S CB -0.465 62.709 63.200 -0.045 0.000 0.774 44 S HN 0.493 nan 8.310 nan 0.000 0.501 45 R N 0.855 121.304 120.500 -0.086 0.000 2.246 45 R HA 0.086 4.438 4.340 0.019 0.000 0.199 45 R C 1.587 177.857 176.300 -0.049 0.000 0.984 45 R CA 1.308 57.349 56.100 -0.099 0.000 1.015 45 R CB -0.107 30.034 30.300 -0.266 0.000 0.930 45 R HN 0.753 nan 8.270 nan 0.000 0.475 46 T N -3.026 111.507 114.554 -0.035 0.000 3.091 46 T HA 0.269 4.631 4.350 0.019 0.000 0.277 46 T C 0.331 175.059 174.700 0.047 0.000 0.996 46 T CA -0.476 61.620 62.100 -0.006 0.000 0.897 46 T CB 0.438 69.297 68.868 -0.014 0.000 1.109 46 T HN -0.140 nan 8.240 nan 0.000 0.534 47 K N 2.011 122.436 120.400 0.042 0.000 2.098 47 K HA 0.487 4.819 4.320 0.019 0.000 0.261 47 K C 0.129 176.796 176.600 0.112 0.000 0.987 47 K CA -0.774 55.550 56.287 0.062 0.000 0.916 47 K CB 1.006 33.517 32.500 0.020 0.000 1.039 47 K HN 0.328 nan 8.250 nan 0.000 0.455 48 Q N 1.310 121.164 119.800 0.090 0.000 2.222 48 Q HA 0.236 4.587 4.340 0.019 0.000 0.211 48 Q C -2.169 173.786 176.000 -0.075 0.000 1.013 48 Q CA -1.462 54.366 55.803 0.042 0.000 0.993 48 Q CB -0.349 28.328 28.738 -0.101 0.000 1.151 48 Q HN 0.200 nan 8.270 nan 0.000 0.544 49 P HA -0.067 nan 4.420 nan 0.000 0.228 49 P C -0.524 176.356 177.300 -0.701 0.000 1.151 49 P CA 1.104 63.880 63.100 -0.541 0.000 0.770 49 P CB 0.095 31.296 31.700 -0.832 0.000 0.786 50 F N -2.224 117.714 119.950 -0.020 0.000 2.639 50 F HA 0.433 4.971 4.527 0.018 0.000 0.302 50 F C 1.718 177.507 175.800 -0.019 0.000 1.097 50 F CA 0.206 58.193 58.000 -0.021 0.000 1.294 50 F CB -0.424 38.557 39.000 -0.031 0.000 1.027 50 F HN -0.061 nan 8.300 nan 0.000 0.550 51 G N 0.660 109.498 108.800 0.062 0.000 2.157 51 G HA2 -0.262 3.709 3.960 0.019 0.000 0.248 51 G HA3 -0.262 3.709 3.960 0.019 0.000 0.248 51 G C 0.064 174.991 174.900 0.045 0.000 0.979 51 G CA -0.068 45.057 45.100 0.042 0.000 0.650 51 G HN 0.278 nan 8.290 nan 0.000 0.529 52 L N -0.057 121.201 121.223 0.059 0.000 2.352 52 L HA 0.710 5.061 4.340 0.019 0.000 0.269 52 L C 0.934 177.820 176.870 0.025 0.000 1.034 52 L CA -1.470 53.390 54.840 0.034 0.000 0.806 52 L CB 1.138 43.213 42.059 0.026 0.000 1.244 52 L HN 0.097 nan 8.230 nan 0.000 0.447 53 L N 1.887 123.119 121.223 0.015 0.000 2.578 53 L HA -0.014 4.337 4.340 0.019 0.000 0.279 53 L C 0.369 177.253 176.870 0.024 0.000 1.227 53 L CA 0.640 55.495 54.840 0.024 0.000 0.900 53 L CB -0.284 41.782 42.059 0.011 0.000 1.144 53 L HN 0.406 nan 8.230 nan 0.000 0.496 54 H N 3.991 123.035 119.070 -0.043 0.000 2.803 54 H HA 0.096 4.662 4.556 0.017 0.000 0.330 54 H C 1.091 176.355 175.328 -0.107 0.000 1.057 54 H CA 0.770 56.783 56.048 -0.057 0.000 1.458 54 H CB 1.438 31.184 29.762 -0.025 0.000 1.470 54 H HN 0.868 nan 8.280 nan 0.000 0.560 55 G N 3.356 112.084 108.800 -0.121 0.000 2.450 55 G HA2 -0.264 3.707 3.960 0.019 0.000 0.220 55 G HA3 -0.264 3.707 3.960 0.019 0.000 0.220 55 G C 1.659 176.657 174.900 0.164 0.000 1.130 55 G CA 0.586 45.497 45.100 -0.315 0.000 0.760 55 G HN 0.710 nan 8.290 nan 0.000 0.557 56 G N 0.953 110.013 108.800 0.435 0.000 2.432 56 G HA2 0.074 4.045 3.960 0.019 0.000 0.219 56 G HA3 0.074 4.045 3.960 0.019 0.000 0.219 56 G C 1.998 176.948 174.900 0.083 0.000 1.135 56 G CA 1.390 46.624 45.100 0.222 0.000 0.767 56 G HN 0.620 nan 8.290 nan 0.000 0.550 57 A N 0.819 123.676 122.820 0.061 0.000 1.933 57 A HA 0.035 4.366 4.320 0.019 0.000 0.218 57 A C 2.686 180.296 177.584 0.045 0.000 1.175 57 A CA 2.131 54.180 52.037 0.020 0.000 0.628 57 A CB -0.555 18.457 19.000 0.019 0.000 0.814 57 A HN 0.294 nan 8.150 nan 0.000 0.444 58 S N -0.382 115.365 115.700 0.077 0.000 2.370 58 S HA -0.142 4.339 4.470 0.019 0.000 0.226 58 S C 1.859 176.508 174.600 0.083 0.000 1.033 58 S CA 1.554 59.803 58.200 0.081 0.000 1.011 58 S CB -0.423 62.854 63.200 0.128 0.000 0.852 58 S HN 0.370 nan 8.310 nan 0.000 0.457 59 V N 1.329 121.310 119.914 0.112 0.000 2.453 59 V HA -0.095 4.037 4.120 0.019 0.000 0.247 59 V C 2.279 178.406 176.094 0.054 0.000 1.048 59 V CA 1.093 63.445 62.300 0.087 0.000 1.049 59 V CB -0.737 31.150 31.823 0.107 0.000 0.672 59 V HN 0.322 nan 8.190 nan 0.000 0.457 60 V N 0.036 119.975 119.914 0.041 0.000 2.287 60 V HA -0.283 3.848 4.120 0.019 0.000 0.248 60 V C 2.418 178.519 176.094 0.013 0.000 1.053 60 V CA 2.302 64.615 62.300 0.023 0.000 1.027 60 V CB -0.642 31.188 31.823 0.011 0.000 0.646 60 V HN 0.528 nan 8.190 nan 0.000 0.447 61 L N 0.822 122.047 121.223 0.004 0.000 2.017 61 L HA -0.106 4.246 4.340 0.019 0.000 0.208 61 L C 2.457 179.321 176.870 -0.011 0.000 1.073 61 L CA 2.479 57.304 54.840 -0.025 0.000 0.745 61 L CB -1.028 41.013 42.059 -0.029 0.000 0.894 61 L HN 0.219 nan 8.230 nan 0.000 0.432 62 A N -0.820 122.011 122.820 0.019 0.000 1.877 62 A HA -0.283 4.048 4.320 0.019 0.000 0.216 62 A C 2.338 179.946 177.584 0.039 0.000 1.186 62 A CA 1.902 53.961 52.037 0.036 0.000 0.620 62 A CB -0.792 18.238 19.000 0.050 0.000 0.822 62 A HN 0.626 nan 8.150 nan 0.000 0.443 63 E N -0.298 119.926 120.200 0.040 0.000 2.106 63 E HA -0.104 4.257 4.350 0.019 0.000 0.192 63 E C 2.104 178.724 176.600 0.033 0.000 0.984 63 E CA 1.154 57.579 56.400 0.041 0.000 0.806 63 E CB -0.068 29.658 29.700 0.044 0.000 0.750 63 E HN 0.540 nan 8.360 nan 0.000 0.458 64 S N 0.248 115.969 115.700 0.035 0.000 2.368 64 S HA -0.131 4.350 4.470 0.019 0.000 0.225 64 S C 1.871 176.553 174.600 0.138 0.000 1.030 64 S CA 1.125 59.366 58.200 0.069 0.000 0.999 64 S CB -0.172 63.053 63.200 0.042 0.000 0.844 64 S HN 0.297 nan 8.310 nan 0.000 0.459 65 I N 1.173 121.795 120.570 0.086 0.000 2.233 65 I HA -0.058 4.123 4.170 0.019 0.000 0.243 65 I C 2.753 178.860 176.117 -0.018 0.000 1.093 65 I CA 1.116 62.503 61.300 0.146 0.000 1.380 65 I CB -0.893 37.148 38.000 0.067 0.000 1.067 65 I HN 0.352 nan 8.210 nan 0.000 0.413 66 G N 0.744 109.488 108.800 -0.092 0.000 2.422 66 G HA2 -0.280 3.692 3.960 0.019 0.000 0.218 66 G HA3 -0.280 3.692 3.960 0.019 0.000 0.218 66 G C 1.831 176.510 174.900 -0.368 0.000 1.146 66 G CA 1.153 46.059 45.100 -0.324 0.000 0.769 66 G HN 0.501 nan 8.290 nan 0.000 0.547 67 S N 0.841 116.469 115.700 -0.121 0.000 2.368 67 S HA -0.176 4.305 4.470 0.019 0.000 0.225 67 S C 2.521 177.083 174.600 -0.063 0.000 1.030 67 S CA 2.099 60.265 58.200 -0.056 0.000 0.999 67 S CB -0.880 62.320 63.200 -0.001 0.000 0.844 67 S HN 0.763 nan 8.310 nan 0.000 0.459 68 V N 0.554 120.420 119.914 -0.080 0.000 2.453 68 V HA 0.167 4.299 4.120 0.019 0.000 0.247 68 V C 2.777 178.796 176.094 -0.126 0.000 1.048 68 V CA 1.252 63.496 62.300 -0.094 0.000 1.049 68 V CB -1.759 29.936 31.823 -0.213 0.000 0.672 68 V HN 0.556 nan 8.190 nan 0.000 0.457 69 A N 1.512 124.158 122.820 -0.290 0.000 1.908 69 A HA 0.011 4.342 4.320 0.019 0.000 0.218 69 A C 2.415 179.899 177.584 -0.166 0.000 1.181 69 A CA 2.186 54.011 52.037 -0.354 0.000 0.627 69 A CB -1.591 16.845 19.000 -0.940 0.000 0.818 69 A HN 0.730 nan 8.150 nan 0.000 0.445 70 G N -1.496 107.139 108.800 -0.275 0.000 2.446 70 G HA2 -0.307 3.665 3.960 0.019 0.000 0.217 70 G HA3 -0.307 3.665 3.960 0.019 0.000 0.217 70 G C 1.563 176.623 174.900 0.267 0.000 1.168 70 G CA 1.337 46.612 45.100 0.292 0.000 0.771 70 G HN 0.630 nan 8.290 nan 0.000 0.551 71 Y N 1.343 121.673 120.300 0.050 0.000 2.165 71 Y HA -0.058 4.502 4.550 0.017 0.000 0.286 71 Y C 2.422 178.358 175.900 0.059 0.000 1.155 71 Y CA 1.410 59.529 58.100 0.033 0.000 1.164 71 Y CB -0.315 38.124 38.460 -0.036 0.000 0.978 71 Y HN 0.112 nan 8.280 nan 0.000 0.513 72 L N -0.930 120.266 121.223 -0.045 0.000 2.456 72 L HA -0.196 4.155 4.340 0.019 0.000 0.224 72 L C 1.613 178.582 176.870 0.165 0.000 1.148 72 L CA 0.567 55.358 54.840 -0.082 0.000 0.825 72 L CB -0.539 41.442 42.059 -0.130 0.000 0.937 72 L HN 0.339 nan 8.230 nan 0.000 0.450 73 C N -0.719 118.724 119.300 0.238 0.000 2.780 73 C HA 0.163 4.635 4.460 0.019 0.000 0.287 73 C C 1.531 176.566 174.990 0.075 0.000 1.288 73 C CA -0.202 58.948 59.018 0.220 0.000 1.713 73 C CB -1.210 26.722 27.740 0.320 0.000 1.955 73 C HN 0.519 nan 8.230 nan 0.000 0.613 74 T N -0.990 113.551 114.554 -0.021 0.000 2.919 74 T HA 0.697 5.058 4.350 0.019 0.000 0.282 74 T C -0.811 173.820 174.700 -0.114 0.000 1.020 74 T CA -0.436 61.632 62.100 -0.053 0.000 0.994 74 T CB 1.775 70.625 68.868 -0.030 0.000 1.180 74 T HN 0.558 nan 8.240 nan 0.000 0.566 75 E N -0.818 119.337 120.200 -0.076 0.000 2.416 75 E HA 0.599 4.960 4.350 0.019 0.000 0.273 75 E C 0.585 177.160 176.600 -0.042 0.000 0.935 75 E CA -1.025 55.331 56.400 -0.073 0.000 0.784 75 E CB 1.085 30.759 29.700 -0.043 0.000 1.301 75 E HN 1.165 nan 8.360 nan 0.000 0.454 76 G N 1.837 110.618 108.800 -0.032 0.000 2.634 76 G HA2 -0.355 3.617 3.960 0.019 0.000 0.309 76 G HA3 -0.355 3.617 3.960 0.019 0.000 0.309 76 G C 0.454 175.368 174.900 0.022 0.000 1.265 76 G CA 0.574 45.672 45.100 -0.003 0.000 0.998 76 G HN 0.626 nan 8.290 nan 0.000 0.551 77 E N 1.822 122.040 120.200 0.030 0.000 2.476 77 E HA 0.107 4.468 4.350 0.019 0.000 0.191 77 E C 1.410 178.047 176.600 0.061 0.000 1.064 77 E CA 0.212 56.643 56.400 0.051 0.000 0.866 77 E CB 0.036 29.757 29.700 0.035 0.000 0.952 77 E HN 0.621 nan 8.360 nan 0.000 0.492 78 Q N 0.800 120.628 119.800 0.048 0.000 2.432 78 Q HA 0.128 4.479 4.340 0.019 0.000 0.264 78 Q C 0.037 176.104 176.000 0.111 0.000 1.035 78 Q CA 0.860 56.694 55.803 0.053 0.000 0.908 78 Q CB 0.777 29.529 28.738 0.024 0.000 1.280 78 Q HN -0.062 nan 8.270 nan 0.000 0.455 79 K N -0.079 120.386 120.400 0.109 0.000 2.469 79 K HA 0.633 4.965 4.320 0.019 0.000 0.268 79 K C -1.276 175.399 176.600 0.125 0.000 1.027 79 K CA -0.829 55.556 56.287 0.163 0.000 0.893 79 K CB 1.806 34.374 32.500 0.113 0.000 1.460 79 K HN 0.450 nan 8.250 nan 0.000 0.449 80 V N -1.765 118.235 119.914 0.143 0.000 2.864 80 V HA 0.808 4.939 4.120 0.019 0.000 0.314 80 V C -0.602 175.547 176.094 0.092 0.000 1.073 80 V CA -0.798 61.574 62.300 0.119 0.000 0.956 80 V CB 1.601 33.523 31.823 0.166 0.000 1.023 80 V HN 0.553 nan 8.190 nan 0.000 0.435 81 V N 0.483 120.448 119.914 0.086 0.000 2.588 81 V HA 0.927 5.059 4.120 0.019 0.000 0.304 81 V C 0.565 176.717 176.094 0.097 0.000 1.042 81 V CA -0.069 62.276 62.300 0.074 0.000 0.877 81 V CB 0.943 32.800 31.823 0.057 0.000 0.996 81 V HN 1.441 nan 8.190 nan 0.000 0.425 82 G N 3.047 111.900 108.800 0.089 0.000 2.365 82 G HA2 0.435 4.407 3.960 0.019 0.000 0.249 82 G HA3 0.435 4.407 3.960 0.019 0.000 0.249 82 G C 0.270 175.226 174.900 0.094 0.000 1.288 82 G CA -0.336 44.825 45.100 0.101 0.000 0.887 82 G HN 0.878 nan 8.290 nan 0.000 0.524 83 L N 0.952 122.241 121.223 0.110 0.000 2.349 83 L HA 0.401 4.752 4.340 0.019 0.000 0.200 83 L C 1.020 177.934 176.870 0.075 0.000 1.064 83 L CA 0.532 55.429 54.840 0.094 0.000 0.821 83 L CB 0.179 42.306 42.059 0.114 0.000 1.027 83 L HN 0.407 nan 8.230 nan 0.000 0.476 84 E N 0.230 120.478 120.200 0.080 0.000 2.343 84 E HA 0.454 4.815 4.350 0.019 0.000 0.278 84 E C -1.802 174.840 176.600 0.071 0.000 0.910 84 E CA -0.441 55.996 56.400 0.062 0.000 0.757 84 E CB 3.429 33.158 29.700 0.048 0.000 1.218 84 E HN 0.014 nan 8.360 nan 0.000 0.435 85 I N 3.078 123.683 120.570 0.058 0.000 2.647 85 I HA 0.480 4.662 4.170 0.019 0.000 0.295 85 I C -1.665 174.474 176.117 0.037 0.000 1.078 85 I CA -0.541 60.795 61.300 0.059 0.000 1.048 85 I CB 1.714 39.752 38.000 0.063 0.000 1.239 85 I HN 0.603 nan 8.210 nan 0.000 0.421 86 N N 5.645 124.361 118.700 0.026 0.000 2.329 86 N HA 0.898 5.649 4.740 0.019 0.000 0.282 86 N C -1.708 173.784 175.510 -0.030 0.000 1.198 86 N CA -0.675 52.373 53.050 -0.004 0.000 0.790 86 N CB 2.288 40.772 38.487 -0.005 0.000 1.579 86 N HN 0.728 nan 8.380 nan 0.000 0.475 87 A N 0.673 123.439 122.820 -0.090 0.000 2.547 87 A HA 0.554 4.885 4.320 0.019 0.000 0.297 87 A C -1.757 175.659 177.584 -0.281 0.000 1.056 87 A CA -0.841 51.096 52.037 -0.167 0.000 0.688 87 A CB 1.422 20.313 19.000 -0.182 0.000 1.282 87 A HN 0.745 nan 8.150 nan 0.000 0.400 88 N N 1.272 119.828 118.700 -0.239 0.000 2.400 88 N HA 0.292 5.043 4.740 0.019 0.000 0.288 88 N C -1.325 174.041 175.510 -0.239 0.000 1.024 88 N CA -0.290 52.615 53.050 -0.241 0.000 0.894 88 N CB 0.733 39.155 38.487 -0.109 0.000 1.173 88 N HN 0.688 nan 8.380 nan 0.000 0.487 89 H N 3.337 122.398 119.070 -0.015 0.000 2.690 89 H HA 0.159 4.734 4.556 0.032 0.000 0.289 89 H C 1.205 176.519 175.328 -0.023 0.000 1.089 89 H CA -0.294 55.742 56.048 -0.020 0.000 1.299 89 H CB 0.990 30.744 29.762 -0.013 0.000 1.405 89 H HN 0.388 nan 8.280 nan 0.000 0.463 90 V N 1.263 121.219 119.914 0.070 0.000 3.431 90 V HA 0.316 4.447 4.120 0.019 0.000 0.253 90 V C 0.872 176.980 176.094 0.024 0.000 1.184 90 V CA 0.262 62.579 62.300 0.029 0.000 1.104 90 V CB 0.352 32.175 31.823 -0.001 0.000 0.799 90 V HN 0.461 nan 8.190 nan 0.000 0.462 91 R N 1.007 121.522 120.500 0.025 0.000 2.604 91 R HA 0.514 4.865 4.340 0.019 0.000 0.270 91 R C -0.472 175.835 176.300 0.012 0.000 1.052 91 R CA 0.281 56.390 56.100 0.016 0.000 0.902 91 R CB 2.214 32.523 30.300 0.015 0.000 1.233 91 R HN 0.461 nan 8.270 nan 0.000 0.455 92 S N 2.129 117.832 115.700 0.004 0.000 2.614 92 S HA 0.743 5.224 4.470 0.019 0.000 0.265 92 S C -0.167 174.436 174.600 0.005 0.000 1.303 92 S CA -0.373 57.824 58.200 -0.005 0.000 1.000 92 S CB 1.691 64.885 63.200 -0.010 0.000 0.935 92 S HN 0.726 nan 8.310 nan 0.000 0.551 93 A N 0.887 123.710 122.820 0.004 0.000 2.454 93 A HA 0.806 5.137 4.320 0.019 0.000 0.302 93 A C 0.210 177.801 177.584 0.012 0.000 1.079 93 A CA -1.054 50.990 52.037 0.012 0.000 0.731 93 A CB 1.473 20.482 19.000 0.016 0.000 1.299 93 A HN 1.075 nan 8.150 nan 0.000 0.413 94 R N 0.184 120.692 120.500 0.013 0.000 2.544 94 R HA 0.331 4.682 4.340 0.019 0.000 0.303 94 R C 0.059 176.364 176.300 0.009 0.000 0.939 94 R CA 0.811 56.918 56.100 0.013 0.000 1.102 94 R CB 0.212 30.521 30.300 0.015 0.000 1.440 94 R HN 0.761 nan 8.270 nan 0.000 0.532 95 E N -0.751 119.454 120.200 0.009 0.000 2.439 95 E HA 0.493 4.855 4.350 0.019 0.000 0.279 95 E C -0.234 176.369 176.600 0.005 0.000 1.077 95 E CA -1.088 55.315 56.400 0.005 0.000 0.849 95 E CB 0.503 30.206 29.700 0.005 0.000 1.408 95 E HN 0.195 nan 8.360 nan 0.000 0.457 96 G N 0.748 109.548 108.800 0.001 0.000 2.552 96 G HA2 -0.274 3.698 3.960 0.019 0.000 0.265 96 G HA3 -0.274 3.698 3.960 0.019 0.000 0.265 96 G C -0.684 174.216 174.900 -0.001 0.000 1.234 96 G CA 0.225 45.326 45.100 0.001 0.000 0.944 96 G HN 0.650 nan 8.290 nan 0.000 0.568 97 R N -0.658 119.844 120.500 0.004 0.000 2.670 97 R HA 0.623 4.974 4.340 0.019 0.000 0.289 97 R C 0.195 176.505 176.300 0.017 0.000 0.965 97 R CA -0.389 55.712 56.100 0.002 0.000 0.899 97 R CB 2.256 32.553 30.300 -0.005 0.000 1.173 97 R HN 1.010 nan 8.270 nan 0.000 0.456 98 V N -0.554 119.370 119.914 0.018 0.000 2.834 98 V HA 0.621 4.752 4.120 0.019 0.000 0.313 98 V C -0.157 175.964 176.094 0.044 0.000 1.060 98 V CA -0.951 61.374 62.300 0.041 0.000 0.989 98 V CB 1.696 33.539 31.823 0.034 0.000 1.041 98 V HN 0.758 nan 8.190 nan 0.000 0.459 99 R N 1.655 122.213 120.500 0.097 0.000 2.439 99 R HA 0.645 4.996 4.340 0.019 0.000 0.310 99 R C -0.075 176.322 176.300 0.161 0.000 0.955 99 R CA -0.188 55.976 56.100 0.107 0.000 0.853 99 R CB 1.574 31.946 30.300 0.120 0.000 1.171 99 R HN 1.175 nan 8.270 nan 0.000 0.449 100 G N 2.371 111.226 108.800 0.091 0.000 2.356 100 G HA2 0.453 4.424 3.960 0.019 0.000 0.298 100 G HA3 0.453 4.424 3.960 0.019 0.000 0.298 100 G C -0.970 174.027 174.900 0.160 0.000 1.145 100 G CA -0.384 44.781 45.100 0.109 0.000 0.850 100 G HN 0.379 nan 8.290 nan 0.000 0.487 101 V N 1.887 121.941 119.914 0.233 0.000 2.407 101 V HA 0.358 4.489 4.120 0.019 0.000 0.291 101 V C -0.229 176.010 176.094 0.241 0.000 1.018 101 V CA -0.981 61.471 62.300 0.254 0.000 0.842 101 V CB 1.188 33.201 31.823 0.318 0.000 0.996 101 V HN 0.884 nan 8.190 nan 0.000 0.426 102 C N 7.180 126.626 119.300 0.244 0.000 2.351 102 C HA 0.850 5.321 4.460 0.019 0.000 0.326 102 C C -0.133 175.077 174.990 0.366 0.000 1.272 102 C CA -0.645 58.541 59.018 0.279 0.000 1.650 102 C CB 0.339 28.203 27.740 0.206 0.000 2.257 102 C HN 1.054 nan 8.230 nan 0.000 0.505 103 K N 6.623 127.264 120.400 0.402 0.000 2.435 103 K HA 0.769 5.100 4.320 0.019 0.000 0.251 103 K C -3.152 173.649 176.600 0.336 0.000 0.954 103 K CA -1.427 55.074 56.287 0.356 0.000 0.820 103 K CB 2.172 34.790 32.500 0.197 0.000 1.292 103 K HN 0.415 nan 8.250 nan 0.000 0.436 104 P HA 0.115 nan 4.420 nan 0.000 0.279 104 P C -0.037 177.113 177.300 -0.250 0.000 1.239 104 P CA -0.507 62.293 63.100 -0.500 0.000 0.789 104 P CB 1.104 32.377 31.700 -0.711 0.000 0.933 105 L N 1.172 122.241 121.223 -0.256 0.000 2.470 105 L HA 0.212 4.564 4.340 0.019 0.000 0.219 105 L C 0.761 177.584 176.870 -0.078 0.000 1.071 105 L CA 0.611 55.384 54.840 -0.113 0.000 0.850 105 L CB -0.200 41.830 42.059 -0.048 0.000 1.040 105 L HN 0.539 nan 8.230 nan 0.000 0.475 106 H N -0.109 118.775 119.070 -0.309 0.000 3.099 106 H HA 0.471 5.035 4.556 0.014 0.000 0.342 106 H C -1.533 173.607 175.328 -0.313 0.000 1.054 106 H CA -0.591 55.315 56.048 -0.238 0.000 1.328 106 H CB 1.076 30.750 29.762 -0.147 0.000 1.876 106 H HN -0.126 nan 8.280 nan 0.000 0.495 107 L N 5.499 126.288 121.223 -0.723 0.000 2.417 107 L HA 0.563 4.915 4.340 0.019 0.000 0.259 107 L C 0.705 177.193 176.870 -0.637 0.000 1.023 107 L CA -0.472 54.016 54.840 -0.587 0.000 0.901 107 L CB 1.326 43.162 42.059 -0.372 0.000 1.227 107 L HN 0.773 nan 8.230 nan 0.000 0.454 108 G N 0.073 108.438 108.800 -0.725 0.000 2.531 108 G HA2 0.344 4.315 3.960 0.019 0.000 0.313 108 G HA3 0.344 4.315 3.960 0.019 0.000 0.313 108 G C 0.851 175.674 174.900 -0.129 0.000 1.238 108 G CA 0.088 44.967 45.100 -0.369 0.000 0.994 108 G HN 0.510 nan 8.290 nan 0.000 0.493 109 S N -1.318 114.361 115.700 -0.035 0.000 2.489 109 S HA 0.020 4.501 4.470 0.019 0.000 0.228 109 S C 1.788 176.367 174.600 -0.035 0.000 0.995 109 S CA 0.490 58.674 58.200 -0.027 0.000 0.934 109 S CB 0.083 63.280 63.200 -0.006 0.000 0.771 109 S HN 0.542 nan 8.310 nan 0.000 0.522 110 R N -0.668 119.817 120.500 -0.025 0.000 2.412 110 R HA 0.396 4.747 4.340 0.019 0.000 0.212 110 R C -0.313 175.698 176.300 -0.481 0.000 0.878 110 R CA 0.229 56.227 56.100 -0.169 0.000 1.022 110 R CB 0.433 30.697 30.300 -0.061 0.000 1.265 110 R HN 0.438 nan 8.270 nan 0.000 0.620 111 H N -0.605 118.512 119.070 0.077 0.000 2.985 111 H HA 0.399 4.966 4.556 0.018 0.000 0.360 111 H C -1.097 174.277 175.328 0.077 0.000 1.221 111 H CA -0.738 55.372 56.048 0.104 0.000 1.121 111 H CB 1.775 31.616 29.762 0.131 0.000 1.854 111 H HN -0.138 nan 8.280 nan 0.000 0.551 112 Q N 0.489 120.415 119.800 0.209 0.000 2.421 112 Q HA 0.712 5.064 4.340 0.019 0.000 0.280 112 Q C -1.445 174.591 176.000 0.060 0.000 1.085 112 Q CA -1.155 54.667 55.803 0.030 0.000 0.807 112 Q CB 3.629 32.381 28.738 0.024 0.000 1.405 112 Q HN 0.253 nan 8.270 nan 0.000 0.419 113 V N 0.877 120.713 119.914 -0.132 0.000 2.577 113 V HA 0.496 4.627 4.120 0.019 0.000 0.303 113 V C -1.485 174.430 176.094 -0.298 0.000 1.042 113 V CA -0.787 61.471 62.300 -0.070 0.000 0.872 113 V CB 1.146 32.975 31.823 0.010 0.000 0.998 113 V HN 0.672 nan 8.190 nan 0.000 0.423 114 W N 2.312 123.667 121.300 0.092 0.000 2.666 114 W HA 0.678 5.339 4.660 0.002 0.000 0.334 114 W C -0.018 176.547 176.519 0.076 0.000 1.051 114 W CA -0.426 56.972 57.345 0.088 0.000 1.224 114 W CB 1.687 31.210 29.460 0.106 0.000 1.405 114 W HN 0.481 nan 8.180 nan 0.000 0.513 115 Q N 2.735 122.716 119.800 0.301 0.000 2.307 115 Q HA 0.603 4.954 4.340 0.019 0.000 0.262 115 Q C -1.348 174.786 176.000 0.224 0.000 0.961 115 Q CA -0.625 55.299 55.803 0.202 0.000 0.882 115 Q CB 0.935 29.753 28.738 0.134 0.000 1.264 115 Q HN 0.474 nan 8.270 nan 0.000 0.446 116 I N 3.186 123.853 120.570 0.162 0.000 2.418 116 I HA 0.298 4.480 4.170 0.019 0.000 0.287 116 I C -0.590 175.565 176.117 0.063 0.000 1.008 116 I CA -0.268 61.114 61.300 0.136 0.000 1.104 116 I CB 1.961 40.030 38.000 0.115 0.000 1.264 116 I HN 0.545 nan 8.210 nan 0.000 0.438 117 E N 6.242 126.478 120.200 0.061 0.000 2.179 117 E HA 0.657 5.018 4.350 0.019 0.000 0.275 117 E C -0.943 175.527 176.600 -0.216 0.000 0.945 117 E CA -0.651 55.673 56.400 -0.127 0.000 0.792 117 E CB 2.418 32.044 29.700 -0.123 0.000 1.125 117 E HN 0.437 nan 8.360 nan 0.000 0.397 118 I N 3.427 123.762 120.570 -0.392 0.000 2.406 118 I HA 0.364 4.546 4.170 0.019 0.000 0.290 118 I C -0.916 174.945 176.117 -0.425 0.000 0.999 118 I CA -0.612 60.551 61.300 -0.229 0.000 1.124 118 I CB 0.763 38.713 38.000 -0.083 0.000 1.289 118 I HN 0.366 nan 8.210 nan 0.000 0.441 119 F N 3.202 123.169 119.950 0.028 0.000 2.538 119 F HA 0.377 4.919 4.527 0.025 0.000 0.325 119 F C 0.328 176.137 175.800 0.016 0.000 1.066 119 F CA -0.913 57.102 58.000 0.023 0.000 0.946 119 F CB 1.172 40.184 39.000 0.020 0.000 1.199 119 F HN 0.457 nan 8.300 nan 0.000 0.473 120 D N -0.139 120.378 120.400 0.194 0.000 2.447 120 D HA 0.104 4.755 4.640 0.019 0.000 0.265 120 D C 0.564 176.929 176.300 0.108 0.000 1.250 120 D CA -0.347 53.722 54.000 0.115 0.000 1.046 120 D CB 0.360 41.206 40.800 0.075 0.000 1.095 120 D HN 0.667 nan 8.370 nan 0.000 0.555 121 E N -0.976 119.262 120.200 0.063 0.000 2.265 121 E HA -0.129 4.232 4.350 0.019 0.000 0.196 121 E C 1.179 177.799 176.600 0.033 0.000 0.996 121 E CA 0.731 57.155 56.400 0.041 0.000 0.832 121 E CB -0.052 29.663 29.700 0.024 0.000 0.756 121 E HN 0.397 nan 8.360 nan 0.000 0.491 122 K N -0.465 119.961 120.400 0.044 0.000 2.444 122 K HA 0.072 4.404 4.320 0.019 0.000 0.193 122 K C 0.865 177.490 176.600 0.042 0.000 1.024 122 K CA 0.404 56.712 56.287 0.035 0.000 1.077 122 K CB 0.738 33.258 32.500 0.035 0.000 0.833 122 K HN 0.202 nan 8.250 nan 0.000 0.517 123 G N 2.183 111.022 108.800 0.066 0.000 2.143 123 G HA2 -0.302 3.670 3.960 0.019 0.000 0.249 123 G HA3 -0.302 3.670 3.960 0.019 0.000 0.249 123 G C -0.286 174.739 174.900 0.210 0.000 0.981 123 G CA -0.164 44.966 45.100 0.050 0.000 0.665 123 G HN 0.280 nan 8.290 nan 0.000 0.528 124 R N -0.425 120.208 120.500 0.222 0.000 2.308 124 R HA 0.526 4.878 4.340 0.019 0.000 0.305 124 R C 0.344 176.799 176.300 0.258 0.000 1.053 124 R CA -0.881 55.351 56.100 0.221 0.000 0.957 124 R CB 1.242 31.610 30.300 0.113 0.000 1.022 124 R HN 0.205 nan 8.270 nan 0.000 0.461 125 L N 2.730 124.064 121.223 0.184 0.000 2.513 125 L HA -0.024 4.328 4.340 0.019 0.000 0.272 125 L C 0.135 176.940 176.870 -0.108 0.000 1.187 125 L CA 0.559 55.303 54.840 -0.159 0.000 0.895 125 L CB 0.661 42.638 42.059 -0.137 0.000 1.147 125 L HN 0.799 nan 8.230 nan 0.000 0.483 126 C N 3.033 122.235 119.300 -0.164 0.000 2.800 126 C HA 0.352 4.823 4.460 0.019 0.000 0.379 126 C C 0.562 175.528 174.990 -0.040 0.000 1.304 126 C CA -0.418 58.564 59.018 -0.060 0.000 1.960 126 C CB -0.293 27.432 27.740 -0.025 0.000 2.599 126 C HN 0.863 nan 8.230 nan 0.000 0.578 127 C N 0.683 119.921 119.300 -0.103 0.000 2.782 127 C HA 0.692 5.163 4.460 0.019 0.000 0.328 127 C C -0.720 174.196 174.990 -0.123 0.000 1.145 127 C CA -0.248 58.744 59.018 -0.043 0.000 1.358 127 C CB 0.840 28.615 27.740 0.058 0.000 1.841 127 C HN 0.371 nan 8.230 nan 0.000 0.477 128 S N 3.434 119.075 115.700 -0.098 0.000 2.519 128 S HA 0.805 5.287 4.470 0.019 0.000 0.309 128 S C -0.734 173.833 174.600 -0.054 0.000 1.100 128 S CA -0.138 58.011 58.200 -0.084 0.000 1.059 128 S CB 1.344 64.501 63.200 -0.071 0.000 1.008 128 S HN 1.174 nan 8.310 nan 0.000 0.478 129 S N 3.747 119.437 115.700 -0.017 0.000 2.599 129 S HA 0.736 5.217 4.470 0.019 0.000 0.287 129 S C -1.302 173.328 174.600 0.049 0.000 1.105 129 S CA -0.787 57.417 58.200 0.007 0.000 0.899 129 S CB 1.174 64.386 63.200 0.020 0.000 1.100 129 S HN 0.815 nan 8.310 nan 0.000 0.482 130 R N 1.257 121.791 120.500 0.057 0.000 2.686 130 R HA 0.615 4.966 4.340 0.019 0.000 0.283 130 R C -1.768 174.601 176.300 0.115 0.000 0.978 130 R CA -0.849 55.307 56.100 0.095 0.000 0.897 130 R CB 1.890 32.229 30.300 0.064 0.000 1.192 130 R HN 0.520 nan 8.270 nan 0.000 0.457 131 L N 1.114 122.446 121.223 0.182 0.000 2.356 131 L HA 0.475 4.826 4.340 0.019 0.000 0.277 131 L C -0.953 176.057 176.870 0.233 0.000 0.996 131 L CA 0.062 55.021 54.840 0.198 0.000 0.822 131 L CB 2.371 44.568 42.059 0.229 0.000 1.256 131 L HN 0.525 nan 8.230 nan 0.000 0.413 132 T N 3.148 117.809 114.554 0.179 0.000 2.767 132 T HA 0.657 5.018 4.350 0.019 0.000 0.284 132 T C -0.152 174.676 174.700 0.214 0.000 0.973 132 T CA -0.319 61.891 62.100 0.182 0.000 0.996 132 T CB 1.029 69.966 68.868 0.115 0.000 0.927 132 T HN 0.792 nan 8.240 nan 0.000 0.456 133 T N -0.211 114.501 114.554 0.263 0.000 2.924 133 T HA 0.833 5.195 4.350 0.019 0.000 0.291 133 T C -0.464 174.381 174.700 0.240 0.000 1.045 133 T CA -1.047 61.197 62.100 0.241 0.000 1.015 133 T CB 1.769 70.799 68.868 0.270 0.000 1.103 133 T HN 0.645 nan 8.240 nan 0.000 0.496 134 A N 2.006 124.922 122.820 0.160 0.000 2.324 134 A HA 0.757 5.088 4.320 0.019 0.000 0.330 134 A C -0.109 177.461 177.584 -0.023 0.000 1.165 134 A CA -1.082 50.952 52.037 -0.006 0.000 0.813 134 A CB 0.288 19.292 19.000 0.006 0.000 1.197 134 A HN 0.906 nan 8.150 nan 0.000 0.484 135 I N 2.241 122.746 120.570 -0.109 0.000 2.395 135 I HA 0.238 4.420 4.170 0.019 0.000 0.289 135 I C -0.422 175.671 176.117 -0.040 0.000 1.023 135 I CA 0.057 61.334 61.300 -0.038 0.000 1.350 135 I CB 0.869 38.842 38.000 -0.044 0.000 1.409 135 I HN 0.449 nan 8.210 nan 0.000 0.507 136 L N 6.350 127.575 121.223 0.004 0.000 2.329 136 L HA 0.454 4.805 4.340 0.019 0.000 0.279 136 L C 0.163 177.042 176.870 0.014 0.000 1.014 136 L CA -0.512 54.332 54.840 0.007 0.000 0.814 136 L CB 1.945 44.017 42.059 0.021 0.000 1.257 136 L HN 0.662 nan 8.230 nan 0.000 0.424 137 E N 0.000 120.204 120.200 0.007 0.000 2.725 137 E HA 0.000 4.361 4.350 0.019 0.000 0.291 137 E CA 0.000 56.405 56.400 0.008 0.000 0.976 137 E CB 0.000 29.701 29.700 0.002 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440