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 1sc0_1_B DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.747 176.870 -0.205 0.000 1.165 2 L CA 0.000 54.626 54.840 -0.357 0.000 0.813 2 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 3 W N 5.063 126.449 121.300 0.144 0.000 2.190 3 W HA 0.392 5.081 4.660 0.049 0.000 0.330 3 W C 1.016 177.606 176.519 0.119 0.000 1.299 3 W CA -0.556 56.893 57.345 0.173 0.000 1.215 3 W CB 0.755 30.392 29.460 0.296 0.000 1.147 3 W HN 0.411 nan 8.180 nan 0.000 0.563 4 K N 1.423 122.038 120.400 0.358 0.000 2.374 4 K HA 0.152 4.500 4.320 0.047 0.000 0.202 4 K C -0.122 176.586 176.600 0.180 0.000 1.040 4 K CA 0.173 56.584 56.287 0.208 0.000 1.085 4 K CB 0.456 33.047 32.500 0.152 0.000 0.873 4 K HN 0.354 nan 8.250 nan 0.000 0.539 5 K N 1.062 121.605 120.400 0.237 0.000 2.426 5 K HA 0.203 4.551 4.320 0.047 0.000 0.251 5 K C -0.527 176.188 176.600 0.192 0.000 0.941 5 K CA -0.671 55.719 56.287 0.172 0.000 0.808 5 K CB 2.122 34.704 32.500 0.136 0.000 1.265 5 K HN -0.059 nan 8.250 nan 0.000 0.432 6 T N -0.524 114.067 114.554 0.062 0.000 2.909 6 T HA 0.676 5.054 4.350 0.047 0.000 0.289 6 T C -0.229 174.437 174.700 -0.056 0.000 1.005 6 T CA -0.549 61.486 62.100 -0.108 0.000 1.084 6 T CB -0.003 68.806 68.868 -0.098 0.000 0.975 6 T HN 0.502 nan 8.240 nan 0.000 0.509 7 F N -1.635 118.175 119.950 -0.234 0.000 2.773 7 F HA 0.763 5.318 4.527 0.047 0.000 0.314 7 F C -0.760 174.861 175.800 -0.299 0.000 1.160 7 F CA -1.107 56.723 58.000 -0.284 0.000 0.920 7 F CB 1.134 39.893 39.000 -0.403 0.000 1.323 7 F HN 0.864 nan 8.300 nan 0.000 0.457 8 T N -1.018 113.540 114.554 0.006 0.000 2.906 8 T HA 0.506 4.884 4.350 0.047 0.000 0.295 8 T C 0.226 174.944 174.700 0.030 0.000 1.061 8 T CA -0.900 61.187 62.100 -0.022 0.000 1.000 8 T CB 1.766 70.623 68.868 -0.019 0.000 1.103 8 T HN 0.877 nan 8.240 nan 0.000 0.486 9 L N 0.702 121.960 121.223 0.059 0.000 2.131 9 L HA -0.026 4.343 4.340 0.047 0.000 0.210 9 L C 2.887 179.767 176.870 0.016 0.000 1.092 9 L CA 1.691 56.559 54.840 0.048 0.000 0.759 9 L CB -0.413 41.715 42.059 0.115 0.000 0.903 9 L HN 0.907 nan 8.230 nan 0.000 0.435 10 E N 0.638 120.849 120.200 0.019 0.000 2.077 10 E HA -0.277 4.101 4.350 0.047 0.000 0.193 10 E C 1.933 178.527 176.600 -0.010 0.000 0.989 10 E CA 1.601 58.004 56.400 0.006 0.000 0.800 10 E CB 0.035 29.740 29.700 0.008 0.000 0.746 10 E HN 0.365 nan 8.360 nan 0.000 0.452 11 N N 0.052 118.744 118.700 -0.014 0.000 2.188 11 N HA -0.100 4.669 4.740 0.047 0.000 0.184 11 N C 1.883 177.365 175.510 -0.047 0.000 1.018 11 N CA 0.947 53.982 53.050 -0.025 0.000 0.858 11 N CB -0.081 38.394 38.487 -0.020 0.000 0.989 11 N HN 0.177 nan 8.380 nan 0.000 0.426 12 L N 0.119 121.302 121.223 -0.066 0.000 2.046 12 L HA -0.121 4.247 4.340 0.047 0.000 0.208 12 L C 1.848 178.666 176.870 -0.086 0.000 1.077 12 L CA 0.910 55.681 54.840 -0.115 0.000 0.747 12 L CB -0.541 41.405 42.059 -0.188 0.000 0.896 12 L HN 0.289 nan 8.230 nan 0.000 0.432 13 N N -0.529 118.137 118.700 -0.056 0.000 2.244 13 N HA -0.180 4.588 4.740 0.047 0.000 0.183 13 N C 1.911 177.401 175.510 -0.033 0.000 1.016 13 N CA 0.838 53.864 53.050 -0.039 0.000 0.866 13 N CB -0.063 38.412 38.487 -0.020 0.000 0.980 13 N HN 0.345 nan 8.380 nan 0.000 0.430 14 Q N 1.021 120.802 119.800 -0.032 0.000 2.119 14 Q HA -0.047 4.321 4.340 0.047 0.000 0.201 14 Q C 2.039 178.019 176.000 -0.033 0.000 0.972 14 Q CA 0.644 56.431 55.803 -0.026 0.000 0.847 14 Q CB -0.304 28.421 28.738 -0.023 0.000 0.903 14 Q HN 0.285 nan 8.270 nan 0.000 0.433 15 L N -0.081 121.115 121.223 -0.046 0.000 2.201 15 L HA -0.103 4.265 4.340 0.047 0.000 0.212 15 L C 1.817 178.656 176.870 -0.052 0.000 1.105 15 L CA 1.559 56.368 54.840 -0.052 0.000 0.775 15 L CB -0.418 41.598 42.059 -0.072 0.000 0.913 15 L HN 0.152 nan 8.230 nan 0.000 0.440 16 C N -0.134 119.135 119.300 -0.052 0.000 2.697 16 C HA 0.265 4.753 4.460 0.047 0.000 0.267 16 C C 1.484 176.457 174.990 -0.028 0.000 1.278 16 C CA -0.060 58.931 59.018 -0.046 0.000 1.708 16 C CB -1.919 25.789 27.740 -0.053 0.000 1.860 16 C HN 0.661 nan 8.230 nan 0.000 0.589 17 S N 1.478 117.164 115.700 -0.024 0.000 2.579 17 S HA 0.192 4.690 4.470 0.047 0.000 0.275 17 S C 0.346 174.939 174.600 -0.012 0.000 1.345 17 S CA 0.018 58.209 58.200 -0.014 0.000 1.031 17 S CB 0.079 63.272 63.200 -0.013 0.000 0.892 17 S HN 0.532 nan 8.310 nan 0.000 0.529 18 N N 0.128 118.826 118.700 -0.003 0.000 2.714 18 N HA -0.207 4.561 4.740 0.047 0.000 0.253 18 N C -0.399 175.101 175.510 -0.017 0.000 1.024 18 N CA 1.027 54.072 53.050 -0.007 0.000 0.726 18 N CB -1.512 36.967 38.487 -0.014 0.000 0.908 18 N HN 1.173 nan 8.380 nan 0.000 0.542 19 S N -2.111 113.585 115.700 -0.006 0.000 2.752 19 S HA 0.828 5.326 4.470 0.047 0.000 0.284 19 S C 1.152 175.760 174.600 0.014 0.000 1.189 19 S CA -0.276 57.916 58.200 -0.014 0.000 0.835 19 S CB 0.796 63.985 63.200 -0.018 0.000 1.192 19 S HN 0.498 nan 8.310 nan 0.000 0.506 20 A N 0.584 123.410 122.820 0.009 0.000 1.978 20 A HA 0.066 4.414 4.320 0.047 0.000 0.220 20 A C 2.015 179.636 177.584 0.062 0.000 1.170 20 A CA 1.985 54.052 52.037 0.050 0.000 0.636 20 A CB -1.381 17.631 19.000 0.020 0.000 0.810 20 A HN 0.918 nan 8.150 nan 0.000 0.448 21 V N -0.677 119.250 119.914 0.022 0.000 2.261 21 V HA -0.229 3.919 4.120 0.047 0.000 0.246 21 V C 2.775 178.879 176.094 0.018 0.000 1.047 21 V CA 2.390 64.694 62.300 0.007 0.000 1.015 21 V CB -0.976 30.837 31.823 -0.016 0.000 0.642 21 V HN 0.636 nan 8.190 nan 0.000 0.446 22 S N -1.186 114.531 115.700 0.027 0.000 2.383 22 S HA -0.262 4.236 4.470 0.047 0.000 0.227 22 S C 2.082 176.718 174.600 0.060 0.000 1.026 22 S CA 1.768 59.986 58.200 0.031 0.000 0.981 22 S CB -0.457 62.760 63.200 0.029 0.000 0.818 22 S HN 0.799 nan 8.310 nan 0.000 0.472 23 H N 0.892 119.948 119.070 -0.023 0.000 2.421 23 H HA 0.120 4.670 4.556 -0.010 0.000 0.298 23 H C 1.420 176.734 175.328 -0.023 0.000 1.087 23 H CA 1.609 57.644 56.048 -0.022 0.000 1.330 23 H CB -0.212 29.535 29.762 -0.025 0.000 1.388 23 H HN 0.366 nan 8.280 nan 0.000 0.526 24 L N -0.863 120.327 121.223 -0.054 0.000 2.611 24 L HA 0.196 4.564 4.340 0.047 0.000 0.229 24 L C 1.477 178.300 176.870 -0.079 0.000 1.137 24 L CA 0.424 55.199 54.840 -0.107 0.000 0.901 24 L CB 0.098 42.127 42.059 -0.050 0.000 1.098 24 L HN 0.566 nan 8.230 nan 0.000 0.456 25 G N 0.961 109.726 108.800 -0.060 0.000 2.153 25 G HA2 -0.297 3.691 3.960 0.047 0.000 0.252 25 G HA3 -0.297 3.691 3.960 0.047 0.000 0.252 25 G C 0.289 175.176 174.900 -0.022 0.000 0.994 25 G CA -0.100 44.977 45.100 -0.039 0.000 0.698 25 G HN 0.335 nan 8.290 nan 0.000 0.521 26 I N 0.517 121.076 120.570 -0.017 0.000 2.556 26 I HA 0.336 4.534 4.170 0.047 0.000 0.284 26 I C 0.606 176.719 176.117 -0.007 0.000 1.114 26 I CA 0.215 61.509 61.300 -0.011 0.000 1.418 26 I CB 1.176 39.168 38.000 -0.012 0.000 1.394 26 I HN 0.202 nan 8.210 nan 0.000 0.552 27 E N 6.635 126.835 120.200 -0.000 0.000 2.246 27 E HA 0.309 4.687 4.350 0.047 0.000 0.266 27 E C -1.009 175.598 176.600 0.012 0.000 0.880 27 E CA -0.904 55.499 56.400 0.004 0.000 0.762 27 E CB 1.463 31.171 29.700 0.012 0.000 1.180 27 E HN 0.356 nan 8.360 nan 0.000 0.416 28 I N 4.335 124.904 120.570 -0.002 0.000 2.578 28 I HA -0.051 4.147 4.170 0.047 0.000 0.286 28 I C 1.419 177.566 176.117 0.049 0.000 1.126 28 I CA 0.622 61.923 61.300 0.002 0.000 1.380 28 I CB 0.075 38.043 38.000 -0.053 0.000 1.408 28 I HN 0.531 nan 8.210 nan 0.000 0.532 29 S N 4.296 120.050 115.700 0.090 0.000 2.497 29 S HA 0.556 5.054 4.470 0.047 0.000 0.221 29 S C 0.657 175.363 174.600 0.176 0.000 1.037 29 S CA 0.258 58.529 58.200 0.118 0.000 0.920 29 S CB 0.688 63.951 63.200 0.104 0.000 0.800 29 S HN 0.784 nan 8.310 nan 0.000 0.505 30 A N 0.648 123.619 122.820 0.251 0.000 2.566 30 A HA 0.700 5.048 4.320 0.047 0.000 0.290 30 A C -1.642 176.144 177.584 0.337 0.000 1.071 30 A CA -0.930 51.285 52.037 0.297 0.000 0.658 30 A CB 0.515 19.716 19.000 0.334 0.000 1.285 30 A HN 1.012 nan 8.150 nan 0.000 0.427 31 F N -1.598 118.235 119.950 -0.195 0.000 2.678 31 F HA 0.874 5.428 4.527 0.046 0.000 0.308 31 F C 0.063 175.210 175.800 -1.089 0.000 1.118 31 F CA -0.248 57.377 58.000 -0.626 0.000 0.959 31 F CB 0.874 39.762 39.000 -0.186 0.000 1.305 31 F HN 1.176 nan 8.300 nan 0.000 0.443 32 G N 0.450 108.287 108.800 -1.606 0.000 3.209 32 G HA2 0.438 4.426 3.960 0.047 0.000 0.236 32 G HA3 0.438 4.426 3.960 0.047 0.000 0.236 32 G C -0.392 174.368 174.900 -0.234 0.000 1.329 32 G CA -0.680 43.731 45.100 -1.148 0.000 1.015 32 G HN 0.758 nan 8.290 nan 0.000 0.571 33 E N -0.318 119.818 120.200 -0.107 0.000 2.216 33 E HA -0.012 4.366 4.350 0.047 0.000 0.192 33 E C 0.184 176.654 176.600 -0.217 0.000 0.988 33 E CA 1.293 57.689 56.400 -0.006 0.000 0.834 33 E CB 0.220 29.915 29.700 -0.008 0.000 0.772 33 E HN 0.544 nan 8.360 nan 0.000 0.479 34 D N -0.804 119.523 120.400 -0.122 0.000 2.692 34 D HA 0.036 4.704 4.640 0.047 0.000 0.290 34 D C -0.317 176.105 176.300 0.202 0.000 1.455 34 D CA -0.568 53.343 54.000 -0.150 0.000 0.796 34 D CB -0.579 40.191 40.800 -0.050 0.000 1.131 34 D HN 0.215 nan 8.370 nan 0.000 0.467 35 W N -0.303 121.201 121.300 0.339 0.000 3.146 35 W HA 0.697 5.384 4.660 0.045 0.000 0.319 35 W C -2.262 174.636 176.519 0.632 0.000 1.258 35 W CA -1.352 56.261 57.345 0.448 0.000 1.189 35 W CB 0.497 30.117 29.460 0.267 0.000 1.412 35 W HN -0.114 nan 8.180 nan 0.000 0.567 36 I N 1.108 122.163 120.570 0.808 0.000 2.827 36 I HA 0.420 4.618 4.170 0.047 0.000 0.298 36 I C -1.137 175.282 176.117 0.503 0.000 1.235 36 I CA -0.408 61.198 61.300 0.509 0.000 1.021 36 I CB 2.641 40.716 38.000 0.125 0.000 1.259 36 I HN 0.587 nan 8.210 nan 0.000 0.427 37 E N 4.854 125.320 120.200 0.443 0.000 2.359 37 E HA 0.842 5.220 4.350 0.047 0.000 0.266 37 E C -1.413 175.286 176.600 0.166 0.000 0.920 37 E CA -1.162 55.421 56.400 0.304 0.000 0.788 37 E CB 2.352 32.258 29.700 0.344 0.000 1.279 37 E HN 0.635 nan 8.360 nan 0.000 0.438 38 A N 0.867 123.752 122.820 0.107 0.000 2.486 38 A HA 0.669 5.017 4.320 0.047 0.000 0.300 38 A C -0.430 177.185 177.584 0.052 0.000 1.048 38 A CA -0.668 51.404 52.037 0.059 0.000 0.696 38 A CB 1.537 20.549 19.000 0.021 0.000 1.278 38 A HN 0.585 nan 8.150 nan 0.000 0.405 42 V N 2.185 122.073 119.914 -0.045 0.000 2.259 42 V HA 0.459 4.607 4.120 0.047 0.000 0.267 42 V C -0.057 175.983 176.094 -0.089 0.000 1.051 42 V CA 0.167 62.428 62.300 -0.065 0.000 0.830 42 V CB 0.249 32.036 31.823 -0.060 0.000 1.080 42 V HN 0.874 nan 8.190 nan 0.000 0.467 43 D N 0.114 120.452 120.400 -0.103 0.000 2.895 43 D HA 0.239 4.907 4.640 0.047 0.000 0.320 43 D C 0.980 177.177 176.300 -0.172 0.000 1.249 43 D CA -0.688 53.231 54.000 -0.135 0.000 0.997 43 D CB 0.568 41.341 40.800 -0.046 0.000 1.430 43 D HN 0.080 nan 8.370 nan 0.000 0.558 44 H N -0.513 118.526 119.070 -0.052 0.000 2.492 44 H HA -0.020 4.562 4.556 0.044 0.000 0.296 44 H C 1.374 176.660 175.328 -0.070 0.000 1.095 44 H CA 1.239 57.254 56.048 -0.055 0.000 1.281 44 H CB 0.227 29.964 29.762 -0.042 0.000 1.374 44 H HN 0.290 nan 8.280 nan 0.000 0.545 45 R N 0.364 120.863 120.500 -0.002 0.000 2.193 45 R HA -0.010 4.358 4.340 0.047 0.000 0.213 45 R C 1.124 177.366 176.300 -0.098 0.000 1.055 45 R CA 1.059 57.116 56.100 -0.073 0.000 0.995 45 R CB 0.298 30.524 30.300 -0.124 0.000 0.893 45 R HN 0.264 nan 8.270 nan 0.000 0.459 49 P HA -0.114 nan 4.420 nan 0.000 0.223 49 P C 0.475 177.811 177.300 0.060 0.000 1.144 49 P CA 1.469 64.575 63.100 0.009 0.000 0.783 49 P CB -0.024 31.754 31.700 0.131 0.000 0.771 50 F N -2.183 117.769 119.950 0.003 0.000 2.645 50 F HA 0.667 5.225 4.527 0.051 0.000 0.300 50 F C 1.235 177.022 175.800 -0.022 0.000 1.115 50 F CA -0.626 57.371 58.000 -0.005 0.000 1.355 50 F CB -0.803 38.190 39.000 -0.012 0.000 1.026 50 F HN 0.019 nan 8.300 nan 0.000 0.536 51 G N 0.746 109.443 108.800 -0.171 0.000 2.132 51 G HA2 -0.080 3.908 3.960 0.047 0.000 0.228 51 G HA3 -0.080 3.908 3.960 0.047 0.000 0.228 51 G C -0.269 174.527 174.900 -0.174 0.000 1.000 51 G CA -0.063 44.944 45.100 -0.154 0.000 0.693 51 G HN 1.031 nan 8.290 nan 0.000 0.515 52 V N -2.597 117.141 119.914 -0.294 0.000 2.914 52 V HA 0.885 5.033 4.120 0.047 0.000 0.314 52 V C 0.589 176.539 176.094 -0.239 0.000 1.084 52 V CA -1.472 60.704 62.300 -0.207 0.000 0.963 52 V CB 1.939 33.689 31.823 -0.123 0.000 1.025 52 V HN 1.144 nan 8.190 nan 0.000 0.432 53 L N 3.416 124.549 121.223 -0.150 0.000 2.578 53 L HA 0.191 4.559 4.340 0.047 0.000 0.279 53 L C 0.414 177.204 176.870 -0.133 0.000 1.227 53 L CA 0.847 55.617 54.840 -0.115 0.000 0.900 53 L CB -0.398 41.617 42.059 -0.072 0.000 1.144 53 L HN 1.010 nan 8.230 nan 0.000 0.496 54 H N 4.449 123.406 119.070 -0.188 0.000 2.955 54 H HA 0.114 4.701 4.556 0.051 0.000 0.290 54 H C 1.120 176.336 175.328 -0.187 0.000 1.047 54 H CA 0.699 56.634 56.048 -0.188 0.000 1.484 54 H CB 1.186 30.863 29.762 -0.143 0.000 1.501 54 H HN 0.889 nan 8.280 nan 0.000 0.521 55 G N 3.673 112.269 108.800 -0.341 0.000 2.442 55 G HA2 -0.280 3.708 3.960 0.047 0.000 0.219 55 G HA3 -0.280 3.708 3.960 0.047 0.000 0.219 55 G C 1.677 176.586 174.900 0.015 0.000 1.141 55 G CA 0.582 45.377 45.100 -0.507 0.000 0.763 55 G HN 0.702 nan 8.290 nan 0.000 0.554 56 G N 0.304 109.269 108.800 0.274 0.000 2.422 56 G HA2 -0.120 3.868 3.960 0.047 0.000 0.218 56 G HA3 -0.120 3.868 3.960 0.047 0.000 0.218 56 G C 1.722 176.736 174.900 0.191 0.000 1.146 56 G CA 1.125 46.417 45.100 0.321 0.000 0.769 56 G HN 0.331 nan 8.290 nan 0.000 0.547 57 V N 1.038 121.055 119.914 0.171 0.000 2.515 57 V HA -0.141 4.007 4.120 0.047 0.000 0.250 57 V C 3.039 179.164 176.094 0.052 0.000 1.058 57 V CA 1.976 64.289 62.300 0.021 0.000 1.064 57 V CB -0.267 31.527 31.823 -0.049 0.000 0.675 57 V HN 0.337 nan 8.190 nan 0.000 0.461 58 S N 0.118 115.870 115.700 0.087 0.000 2.382 58 S HA -0.154 4.344 4.470 0.047 0.000 0.228 58 S C 2.008 176.668 174.600 0.101 0.000 1.027 58 S CA 1.463 59.716 58.200 0.088 0.000 0.991 58 S CB -0.165 63.107 63.200 0.121 0.000 0.823 58 S HN 0.427 nan 8.310 nan 0.000 0.469 59 V N 1.903 121.897 119.914 0.134 0.000 2.515 59 V HA -0.135 4.013 4.120 0.047 0.000 0.250 59 V C 2.582 178.712 176.094 0.061 0.000 1.058 59 V CA 1.464 63.826 62.300 0.104 0.000 1.064 59 V CB -1.197 30.699 31.823 0.122 0.000 0.675 59 V HN 0.526 nan 8.190 nan 0.000 0.461 60 A N 0.185 123.035 122.820 0.049 0.000 1.933 60 A HA -0.186 4.162 4.320 0.047 0.000 0.218 60 A C 2.157 179.749 177.584 0.013 0.000 1.175 60 A CA 2.034 54.084 52.037 0.022 0.000 0.628 60 A CB -0.516 18.488 19.000 0.007 0.000 0.814 60 A HN 0.464 nan 8.150 nan 0.000 0.444 61 L N -0.216 121.019 121.223 0.019 0.000 2.056 61 L HA -0.013 4.355 4.340 0.047 0.000 0.207 61 L C 2.594 179.472 176.870 0.014 0.000 1.078 61 L CA 2.230 57.078 54.840 0.012 0.000 0.749 61 L CB -0.918 41.153 42.059 0.019 0.000 0.901 61 L HN 0.317 nan 8.230 nan 0.000 0.433 62 A N -0.721 122.117 122.820 0.030 0.000 1.902 62 A HA -0.273 4.075 4.320 0.047 0.000 0.217 62 A C 2.346 179.937 177.584 0.011 0.000 1.181 62 A CA 1.839 53.895 52.037 0.032 0.000 0.623 62 A CB -0.759 18.271 19.000 0.050 0.000 0.818 62 A HN 0.629 nan 8.150 nan 0.000 0.443 63 E N -0.969 119.235 120.200 0.007 0.000 2.150 63 E HA -0.120 4.258 4.350 0.047 0.000 0.193 63 E C 1.933 178.505 176.600 -0.047 0.000 0.985 63 E CA 1.426 57.819 56.400 -0.012 0.000 0.814 63 E CB -0.098 29.601 29.700 -0.001 0.000 0.752 63 E HN 0.572 nan 8.360 nan 0.000 0.466 64 T N 1.059 115.589 114.554 -0.041 0.000 2.643 64 T HA -0.174 4.205 4.350 0.047 0.000 0.264 64 T C 1.797 176.436 174.700 -0.101 0.000 1.045 64 T CA 1.331 63.392 62.100 -0.063 0.000 1.155 64 T CB -0.269 68.572 68.868 -0.044 0.000 0.863 64 T HN 0.153 nan 8.240 nan 0.000 0.420 65 I N 1.376 121.897 120.570 -0.082 0.000 2.315 65 I HA 0.031 4.229 4.170 0.047 0.000 0.248 65 I C 2.414 178.413 176.117 -0.197 0.000 1.117 65 I CA 1.133 62.369 61.300 -0.107 0.000 1.404 65 I CB -0.869 37.113 38.000 -0.029 0.000 1.071 65 I HN 0.268 nan 8.210 nan 0.000 0.419 66 G N -0.967 107.726 108.800 -0.177 0.000 2.402 66 G HA2 -0.204 3.784 3.960 0.047 0.000 0.216 66 G HA3 -0.204 3.784 3.960 0.047 0.000 0.216 66 G C 1.687 176.266 174.900 -0.535 0.000 1.162 66 G CA 0.874 45.777 45.100 -0.328 0.000 0.777 66 G HN 0.451 nan 8.290 nan 0.000 0.539 67 S N 0.212 115.730 115.700 -0.304 0.000 2.383 67 S HA -0.061 4.437 4.470 0.047 0.000 0.227 67 S C 2.137 176.557 174.600 -0.300 0.000 1.026 67 S CA 0.934 58.977 58.200 -0.262 0.000 0.981 67 S CB -0.220 62.895 63.200 -0.142 0.000 0.818 67 S HN 0.251 nan 8.310 nan 0.000 0.472 68 L N 2.216 123.259 121.223 -0.300 0.000 2.017 68 L HA -0.001 4.367 4.340 0.047 0.000 0.208 68 L C 2.386 179.008 176.870 -0.414 0.000 1.073 68 L CA 1.957 56.608 54.840 -0.316 0.000 0.745 68 L CB -1.184 40.697 42.059 -0.296 0.000 0.894 68 L HN 0.234 nan 8.230 nan 0.000 0.432 69 A N -0.374 122.130 122.820 -0.527 0.000 1.892 69 A HA -0.166 4.182 4.320 0.047 0.000 0.218 69 A C 2.369 179.661 177.584 -0.488 0.000 1.188 69 A CA 1.928 53.613 52.037 -0.587 0.000 0.631 69 A CB -1.749 16.675 19.000 -0.959 0.000 0.822 69 A HN 0.558 nan 8.150 nan 0.000 0.447 70 G N -0.202 108.151 108.800 -0.745 0.000 2.440 70 G HA2 -0.239 3.749 3.960 0.047 0.000 0.218 70 G HA3 -0.239 3.749 3.960 0.047 0.000 0.218 70 G C 1.942 176.864 174.900 0.036 0.000 1.154 70 G CA 1.919 46.948 45.100 -0.119 0.000 0.767 70 G HN 0.966 nan 8.290 nan 0.000 0.552 71 S N 0.272 115.918 115.700 -0.091 0.000 2.447 71 S HA 0.099 4.597 4.470 0.047 0.000 0.233 71 S C 2.137 176.719 174.600 -0.029 0.000 1.006 71 S CA 0.672 58.840 58.200 -0.052 0.000 0.957 71 S CB -0.237 62.899 63.200 -0.106 0.000 0.773 71 S HN 0.287 nan 8.310 nan 0.000 0.507 72 L N 0.307 121.495 121.223 -0.059 0.000 2.554 72 L HA 0.177 4.545 4.340 0.047 0.000 0.226 72 L C 1.218 178.258 176.870 0.284 0.000 1.137 72 L CA 0.016 54.843 54.840 -0.023 0.000 0.863 72 L CB -0.289 41.518 42.059 -0.420 0.000 0.985 72 L HN 0.440 nan 8.230 nan 0.000 0.451 73 C N -0.063 119.430 119.300 0.321 0.000 2.780 73 C HA 0.356 4.844 4.460 0.047 0.000 0.287 73 C C 0.937 176.052 174.990 0.208 0.000 1.288 73 C CA -0.630 58.592 59.018 0.341 0.000 1.713 73 C CB -1.004 26.984 27.740 0.413 0.000 1.955 73 C HN 0.207 nan 8.230 nan 0.000 0.613 74 L N 0.308 121.625 121.223 0.157 0.000 2.304 74 L HA 0.472 4.840 4.340 0.047 0.000 0.268 74 L C 0.605 177.528 176.870 0.088 0.000 1.010 74 L CA -0.552 54.352 54.840 0.107 0.000 0.813 74 L CB 0.732 42.841 42.059 0.084 0.000 1.315 74 L HN 0.067 nan 8.230 nan 0.000 0.445 75 E N 0.350 120.590 120.200 0.067 0.000 3.638 75 E HA 0.099 4.477 4.350 0.047 0.000 0.289 75 E C -0.400 176.226 176.600 0.043 0.000 1.464 75 E CA -0.292 56.141 56.400 0.054 0.000 1.396 75 E CB 0.384 30.110 29.700 0.043 0.000 1.303 75 E HN 0.362 nan 8.360 nan 0.000 0.785 76 E N -0.160 120.060 120.200 0.033 0.000 2.343 76 E HA 0.209 4.587 4.350 0.047 0.000 0.269 76 E C 0.021 176.632 176.600 0.019 0.000 1.047 76 E CA 0.206 56.620 56.400 0.024 0.000 0.874 76 E CB 0.859 30.571 29.700 0.019 0.000 1.033 76 E HN 0.625 nan 8.360 nan 0.000 0.409 77 G N 3.213 112.021 108.800 0.014 0.000 2.221 77 G HA2 -0.284 3.704 3.960 0.047 0.000 0.265 77 G HA3 -0.284 3.704 3.960 0.047 0.000 0.265 77 G C 0.030 174.939 174.900 0.014 0.000 1.041 77 G CA 1.047 46.154 45.100 0.011 0.000 0.807 77 G HN 0.452 nan 8.290 nan 0.000 0.502 78 K N -0.698 119.712 120.400 0.017 0.000 2.523 78 K HA 0.794 5.142 4.320 0.047 0.000 0.257 78 K C -0.346 176.266 176.600 0.019 0.000 0.932 78 K CA 0.072 56.372 56.287 0.022 0.000 0.812 78 K CB 2.038 34.557 32.500 0.032 0.000 1.326 78 K HN 0.352 nan 8.250 nan 0.000 0.433 79 T N 0.959 115.524 114.554 0.018 0.000 2.731 79 T HA 0.663 5.041 4.350 0.047 0.000 0.300 79 T C -1.545 173.166 174.700 0.018 0.000 1.283 79 T CA -0.276 61.830 62.100 0.010 0.000 1.005 79 T CB 0.951 69.816 68.868 -0.005 0.000 1.420 79 T HN 0.506 nan 8.240 nan 0.000 0.503 80 V N -0.025 119.894 119.914 0.008 0.000 2.815 80 V HA 0.992 5.140 4.120 0.047 0.000 0.314 80 V C -0.994 175.101 176.094 0.003 0.000 1.064 80 V CA -0.704 61.606 62.300 0.018 0.000 0.952 80 V CB 1.587 33.425 31.823 0.025 0.000 1.020 80 V HN 0.673 nan 8.190 nan 0.000 0.439 81 V N 1.939 121.861 119.914 0.014 0.000 2.577 81 V HA 0.707 4.855 4.120 0.047 0.000 0.303 81 V C 0.849 176.953 176.094 0.016 0.000 1.042 81 V CA 0.004 62.308 62.300 0.007 0.000 0.872 81 V CB 1.629 33.458 31.823 0.009 0.000 0.998 81 V HN 1.337 nan 8.190 nan 0.000 0.423 82 G N 2.388 111.193 108.800 0.008 0.000 2.340 82 G HA2 0.312 4.300 3.960 0.047 0.000 0.245 82 G HA3 0.312 4.300 3.960 0.047 0.000 0.245 82 G C 0.352 175.265 174.900 0.023 0.000 1.294 82 G CA 0.098 45.208 45.100 0.017 0.000 0.896 82 G HN 0.633 nan 8.290 nan 0.000 0.522 83 L N 1.130 122.372 121.223 0.033 0.000 2.433 83 L HA 0.377 4.745 4.340 0.047 0.000 0.200 83 L C 0.626 177.513 176.870 0.029 0.000 1.059 83 L CA 1.474 56.332 54.840 0.030 0.000 0.835 83 L CB 0.059 42.139 42.059 0.035 0.000 1.076 83 L HN 0.830 nan 8.230 nan 0.000 0.481 84 D N -1.944 118.477 120.400 0.035 0.000 2.653 84 D HA 0.459 5.127 4.640 0.047 0.000 0.258 84 D C -0.966 175.357 176.300 0.039 0.000 1.252 84 D CA -0.355 53.665 54.000 0.032 0.000 0.777 84 D CB 1.662 42.480 40.800 0.028 0.000 1.339 84 D HN 0.039 nan 8.370 nan 0.000 0.422 85 I N 0.058 120.648 120.570 0.034 0.000 2.908 85 I HA 0.591 4.789 4.170 0.047 0.000 0.300 85 I C -2.155 173.977 176.117 0.025 0.000 1.385 85 I CA -0.631 60.691 61.300 0.036 0.000 1.004 85 I CB 2.002 40.024 38.000 0.037 0.000 1.309 85 I HN 0.790 nan 8.210 nan 0.000 0.449 86 N N 5.246 123.958 118.700 0.019 0.000 2.416 86 N HA 0.928 5.696 4.740 0.047 0.000 0.276 86 N C -1.625 173.872 175.510 -0.021 0.000 1.261 86 N CA -0.539 52.510 53.050 -0.002 0.000 0.790 86 N CB 2.312 40.798 38.487 -0.003 0.000 1.554 86 N HN 0.808 nan 8.380 nan 0.000 0.481 87 A N 0.472 123.249 122.820 -0.071 0.000 2.605 87 A HA 0.690 5.038 4.320 0.047 0.000 0.294 87 A C -1.816 175.617 177.584 -0.251 0.000 1.062 87 A CA -0.834 51.124 52.037 -0.131 0.000 0.682 87 A CB 1.057 19.980 19.000 -0.128 0.000 1.278 87 A HN 0.744 nan 8.150 nan 0.000 0.410 88 N N 0.338 118.898 118.700 -0.234 0.000 2.342 88 N HA 0.558 5.326 4.740 0.047 0.000 0.293 88 N C -1.395 173.969 175.510 -0.244 0.000 1.026 88 N CA -0.371 52.538 53.050 -0.234 0.000 0.857 88 N CB 1.151 39.583 38.487 -0.092 0.000 1.256 88 N HN 0.708 nan 8.380 nan 0.000 0.484 89 H N 1.769 120.846 119.070 0.013 0.000 2.652 89 H HA 0.236 4.821 4.556 0.048 0.000 0.298 89 H C 0.711 176.044 175.328 0.009 0.000 1.076 89 H CA -0.433 55.621 56.048 0.010 0.000 1.360 89 H CB 1.258 31.023 29.762 0.007 0.000 1.421 89 H HN 0.417 nan 8.280 nan 0.000 0.464 90 L N 2.834 124.122 121.223 0.109 0.000 2.253 90 L HA 0.200 4.568 4.340 0.047 0.000 0.205 90 L C 0.669 177.572 176.870 0.054 0.000 1.078 90 L CA 0.498 55.374 54.840 0.061 0.000 0.805 90 L CB 0.076 42.158 42.059 0.038 0.000 0.963 90 L HN 0.556 nan 8.230 nan 0.000 0.459 91 R N -0.515 120.019 120.500 0.057 0.000 2.663 91 R HA 0.457 4.825 4.340 0.047 0.000 0.267 91 R C -3.065 173.252 176.300 0.028 0.000 1.038 91 R CA -1.453 54.669 56.100 0.037 0.000 0.886 91 R CB 0.470 30.785 30.300 0.025 0.000 1.249 91 R HN -0.309 nan 8.270 nan 0.000 0.463 92 P HA 0.188 nan 4.420 nan 0.000 0.275 92 P C -0.791 176.508 177.300 -0.002 0.000 1.228 92 P CA -0.482 62.622 63.100 0.007 0.000 0.786 92 P CB 1.354 33.069 31.700 0.025 0.000 0.927 93 V N 4.284 124.186 119.914 -0.020 0.000 2.487 93 V HA 0.364 4.513 4.120 0.047 0.000 0.298 93 V C 1.252 177.322 176.094 -0.040 0.000 1.028 93 V CA -0.497 61.789 62.300 -0.023 0.000 0.860 93 V CB 1.771 33.580 31.823 -0.023 0.000 0.991 93 V HN 0.540 nan 8.190 nan 0.000 0.427 94 R N 1.939 122.420 120.500 -0.032 0.000 2.404 94 R HA 0.335 4.703 4.340 0.047 0.000 0.237 94 R C 0.345 176.616 176.300 -0.050 0.000 0.907 94 R CA 0.398 56.472 56.100 -0.044 0.000 1.063 94 R CB 0.933 31.218 30.300 -0.024 0.000 1.134 94 R HN 0.815 nan 8.270 nan 0.000 0.529 95 S N -1.624 114.053 115.700 -0.038 0.000 2.636 95 S HA 0.670 5.168 4.470 0.047 0.000 0.268 95 S C 0.177 174.761 174.600 -0.026 0.000 1.159 95 S CA -0.378 57.801 58.200 -0.035 0.000 0.815 95 S CB 1.687 64.873 63.200 -0.025 0.000 1.130 95 S HN 0.304 nan 8.310 nan 0.000 0.471 96 G N 0.982 109.769 108.800 -0.022 0.000 2.562 96 G HA2 -0.037 3.951 3.960 0.047 0.000 0.250 96 G HA3 -0.037 3.951 3.960 0.047 0.000 0.250 96 G C -0.699 174.191 174.900 -0.016 0.000 1.269 96 G CA 0.258 45.349 45.100 -0.014 0.000 0.919 96 G HN 1.619 nan 8.290 nan 0.000 0.574 97 K N -1.301 119.093 120.400 -0.009 0.000 2.385 97 K HA 0.803 5.151 4.320 0.047 0.000 0.248 97 K C -0.102 176.497 176.600 -0.002 0.000 0.955 97 K CA -0.611 55.672 56.287 -0.007 0.000 0.816 97 K CB 2.616 35.114 32.500 -0.002 0.000 1.250 97 K HN 1.522 nan 8.250 nan 0.000 0.434 98 V N -1.474 118.440 119.914 -0.000 0.000 2.732 98 V HA 0.625 4.773 4.120 0.047 0.000 0.310 98 V C -0.699 175.403 176.094 0.014 0.000 1.053 98 V CA -0.484 61.819 62.300 0.006 0.000 0.957 98 V CB 1.565 33.392 31.823 0.007 0.000 1.018 98 V HN 0.861 nan 8.190 nan 0.000 0.452 99 T N 2.954 117.518 114.554 0.017 0.000 2.812 99 T HA 0.765 5.144 4.350 0.047 0.000 0.282 99 T C -0.142 174.577 174.700 0.032 0.000 0.990 99 T CA 0.021 62.138 62.100 0.028 0.000 0.960 99 T CB 1.367 70.250 68.868 0.025 0.000 0.948 99 T HN 1.318 nan 8.240 nan 0.000 0.438 100 A N 3.531 126.380 122.820 0.048 0.000 2.271 100 A HA 0.726 5.074 4.320 0.047 0.000 0.317 100 A C 0.058 177.695 177.584 0.089 0.000 1.245 100 A CA -0.765 51.306 52.037 0.057 0.000 0.857 100 A CB 0.583 19.614 19.000 0.052 0.000 1.175 100 A HN 0.788 nan 8.150 nan 0.000 0.512 101 R N 2.589 123.143 120.500 0.090 0.000 2.387 101 R HA 0.647 5.015 4.340 0.047 0.000 0.314 101 R C -0.534 175.884 176.300 0.197 0.000 0.958 101 R CA -0.283 55.908 56.100 0.151 0.000 0.846 101 R CB 1.302 31.630 30.300 0.046 0.000 1.147 101 R HN 0.792 nan 8.270 nan 0.000 0.447 102 A N 2.922 125.916 122.820 0.289 0.000 2.292 102 A HA 0.537 4.886 4.320 0.047 0.000 0.319 102 A C -0.602 177.315 177.584 0.554 0.000 1.206 102 A CA -0.536 51.716 52.037 0.359 0.000 0.835 102 A CB 1.228 20.360 19.000 0.220 0.000 1.164 102 A HN 0.809 nan 8.150 nan 0.000 0.505 103 T N 0.790 115.671 114.554 0.544 0.000 2.912 103 T HA 0.764 5.142 4.350 0.047 0.000 0.299 103 T C -3.184 171.606 174.700 0.150 0.000 1.052 103 T CA -1.934 60.407 62.100 0.402 0.000 0.996 103 T CB 2.084 71.079 68.868 0.213 0.000 1.070 103 T HN 0.429 nan 8.240 nan 0.000 0.465 104 P HA 0.404 nan 4.420 nan 0.000 0.279 104 P C 0.115 177.140 177.300 -0.459 0.000 1.239 104 P CA -0.591 61.931 63.100 -0.964 0.000 0.789 104 P CB 1.499 32.550 31.700 -1.082 0.000 0.933 105 I N 0.866 121.169 120.570 -0.444 0.000 3.194 105 I HA 0.168 4.367 4.170 0.047 0.000 0.271 105 I C 1.047 177.028 176.117 -0.227 0.000 1.150 105 I CA 0.578 61.738 61.300 -0.232 0.000 1.440 105 I CB 0.235 38.149 38.000 -0.142 0.000 1.276 105 I HN 0.428 nan 8.210 nan 0.000 0.457 106 N N 1.132 119.666 118.700 -0.277 0.000 2.537 106 N HA 0.298 5.066 4.740 0.047 0.000 0.281 106 N C -1.665 173.719 175.510 -0.210 0.000 1.097 106 N CA -0.306 52.625 53.050 -0.198 0.000 0.964 106 N CB 1.974 40.392 38.487 -0.115 0.000 1.588 106 N HN -0.007 nan 8.380 nan 0.000 0.511 107 L N 2.933 124.053 121.223 -0.172 0.000 2.283 107 L HA 0.525 4.893 4.340 0.047 0.000 0.281 107 L C 1.108 177.954 176.870 -0.039 0.000 1.033 107 L CA -0.664 54.115 54.840 -0.101 0.000 0.848 107 L CB 1.285 43.289 42.059 -0.092 0.000 1.226 107 L HN 0.487 nan 8.230 nan 0.000 0.429 108 G N 1.431 110.223 108.800 -0.013 0.000 2.552 108 G HA2 0.354 4.343 3.960 0.047 0.000 0.318 108 G HA3 0.354 4.343 3.960 0.047 0.000 0.318 108 G C 0.676 175.587 174.900 0.019 0.000 1.240 108 G CA -0.526 44.574 45.100 -0.001 0.000 1.002 108 G HN 0.466 nan 8.290 nan 0.000 0.493 109 R N -0.181 120.329 120.500 0.015 0.000 2.081 109 R HA -0.053 4.315 4.340 0.047 0.000 0.235 109 R C 1.388 177.704 176.300 0.028 0.000 1.131 109 R CA 1.246 57.359 56.100 0.021 0.000 0.960 109 R CB -0.160 30.149 30.300 0.015 0.000 0.856 109 R HN 0.529 nan 8.270 nan 0.000 0.436 110 N N -0.740 117.975 118.700 0.025 0.000 2.332 110 N HA 0.124 4.892 4.740 0.047 0.000 0.190 110 N C 0.161 175.693 175.510 0.037 0.000 1.117 110 N CA 0.232 53.299 53.050 0.029 0.000 0.883 110 N CB 1.278 39.778 38.487 0.021 0.000 1.089 110 N HN 0.017 nan 8.380 nan 0.000 0.480 111 I N 1.421 122.013 120.570 0.036 0.000 2.582 111 I HA 0.316 4.514 4.170 0.047 0.000 0.292 111 I C -0.508 175.640 176.117 0.052 0.000 1.066 111 I CA -0.401 60.926 61.300 0.046 0.000 1.053 111 I CB 2.266 40.285 38.000 0.032 0.000 1.241 111 I HN -0.176 nan 8.210 nan 0.000 0.421 112 Q N 3.859 123.715 119.800 0.093 0.000 2.365 112 Q HA 0.712 5.080 4.340 0.047 0.000 0.269 112 Q C -1.278 174.791 176.000 0.114 0.000 1.061 112 Q CA -0.804 55.062 55.803 0.105 0.000 0.816 112 Q CB 3.530 32.440 28.738 0.286 0.000 1.325 112 Q HN 0.383 nan 8.270 nan 0.000 0.446 113 V N 1.882 121.776 119.914 -0.033 0.000 2.444 113 V HA 0.468 4.616 4.120 0.047 0.000 0.294 113 V C -1.255 174.754 176.094 -0.142 0.000 1.022 113 V CA -0.784 61.517 62.300 0.002 0.000 0.850 113 V CB 0.890 32.695 31.823 -0.029 0.000 0.992 113 V HN 0.680 nan 8.190 nan 0.000 0.426 114 W N 2.282 123.600 121.300 0.030 0.000 2.689 114 W HA 0.736 5.426 4.660 0.050 0.000 0.340 114 W C -0.094 176.447 176.519 0.037 0.000 1.060 114 W CA -0.549 56.821 57.345 0.041 0.000 1.218 114 W CB 1.858 31.350 29.460 0.055 0.000 1.410 114 W HN 0.461 nan 8.180 nan 0.000 0.528 115 Q N 2.099 122.061 119.800 0.270 0.000 2.282 115 Q HA 0.689 5.057 4.340 0.047 0.000 0.260 115 Q C -1.553 174.575 176.000 0.212 0.000 0.964 115 Q CA -0.337 55.572 55.803 0.177 0.000 0.880 115 Q CB 1.192 29.988 28.738 0.097 0.000 1.286 115 Q HN 0.424 nan 8.270 nan 0.000 0.445 116 I N 3.394 124.052 120.570 0.147 0.000 2.447 116 I HA 0.347 4.546 4.170 0.047 0.000 0.287 116 I C -1.147 175.019 176.117 0.082 0.000 1.023 116 I CA -0.500 60.876 61.300 0.127 0.000 1.083 116 I CB 2.062 40.126 38.000 0.106 0.000 1.245 116 I HN 0.503 nan 8.210 nan 0.000 0.434 117 D N 7.379 127.821 120.400 0.071 0.000 2.308 117 D HA 0.537 5.205 4.640 0.047 0.000 0.242 117 D C -0.311 176.011 176.300 0.036 0.000 1.059 117 D CA -0.083 53.941 54.000 0.041 0.000 0.830 117 D CB 2.136 42.948 40.800 0.021 0.000 1.161 117 D HN 0.272 nan 8.370 nan 0.000 0.494 118 I N 2.323 122.914 120.570 0.035 0.000 2.354 118 I HA 0.392 4.590 4.170 0.047 0.000 0.292 118 I C 0.474 176.604 176.117 0.021 0.000 0.989 118 I CA -0.635 60.685 61.300 0.033 0.000 1.188 118 I CB 1.372 39.399 38.000 0.045 0.000 1.342 118 I HN -0.020 nan 8.210 nan 0.000 0.457 119 R N 2.768 123.275 120.500 0.011 0.000 2.854 119 R HA 0.556 4.924 4.340 0.047 0.000 0.271 119 R C -0.203 176.099 176.300 0.003 0.000 0.996 119 R CA -0.756 55.346 56.100 0.002 0.000 0.961 119 R CB 2.352 32.645 30.300 -0.012 0.000 1.182 119 R HN 0.712 nan 8.270 nan 0.000 0.479 120 T N -2.566 111.988 114.554 0.001 0.000 2.788 120 T HA 0.035 4.413 4.350 0.047 0.000 0.280 120 T C 1.166 175.864 174.700 -0.003 0.000 0.984 120 T CA -0.612 61.487 62.100 -0.001 0.000 0.972 120 T CB 0.904 69.772 68.868 -0.001 0.000 1.039 120 T HN 0.791 nan 8.240 nan 0.000 0.530 121 E N -0.211 119.987 120.200 -0.003 0.000 2.401 121 E HA -0.133 4.245 4.350 0.047 0.000 0.199 121 E C 0.928 177.526 176.600 -0.004 0.000 1.023 121 E CA 0.741 57.139 56.400 -0.003 0.000 0.859 121 E CB -0.064 29.634 29.700 -0.002 0.000 0.780 121 E HN 0.618 nan 8.360 nan 0.000 0.523 122 E N 0.908 121.105 120.200 -0.005 0.000 2.465 122 E HA 0.074 4.452 4.350 0.047 0.000 0.195 122 E C -0.424 176.171 176.600 -0.008 0.000 1.028 122 E CA -0.138 56.259 56.400 -0.005 0.000 0.899 122 E CB -0.122 29.576 29.700 -0.004 0.000 1.032 122 E HN 0.393 nan 8.360 nan 0.000 0.468 123 N N 1.500 120.194 118.700 -0.011 0.000 2.741 123 N HA -0.129 4.639 4.740 0.047 0.000 0.250 123 N C -0.661 174.841 175.510 -0.014 0.000 1.115 123 N CA 0.469 53.509 53.050 -0.016 0.000 0.724 123 N CB -0.277 38.197 38.487 -0.021 0.000 1.090 123 N HN -0.014 nan 8.380 nan 0.000 0.558 124 K N 1.119 121.514 120.400 -0.008 0.000 2.159 124 K HA 0.361 4.709 4.320 0.047 0.000 0.266 124 K C 0.319 176.919 176.600 -0.000 0.000 0.975 124 K CA -0.534 55.751 56.287 -0.004 0.000 0.865 124 K CB 1.502 34.002 32.500 -0.000 0.000 1.087 124 K HN 0.149 nan 8.250 nan 0.000 0.446 125 L N 2.857 124.080 121.223 0.001 0.000 2.477 125 L HA -0.014 4.354 4.340 0.047 0.000 0.272 125 L C 1.371 178.252 176.870 0.018 0.000 1.157 125 L CA -0.355 54.490 54.840 0.008 0.000 0.889 125 L CB 0.172 42.235 42.059 0.006 0.000 1.158 125 L HN 0.868 nan 8.230 nan 0.000 0.473 126 C N 0.677 119.993 119.300 0.027 0.000 3.188 126 C HA 0.386 4.874 4.460 0.047 0.000 0.315 126 C C 0.548 175.580 174.990 0.070 0.000 1.285 126 C CA -0.861 58.181 59.018 0.041 0.000 1.729 126 C CB -0.396 27.364 27.740 0.033 0.000 2.257 126 C HN 0.811 nan 8.230 nan 0.000 0.645 127 C N 1.794 121.132 119.300 0.063 0.000 3.006 127 C HA 0.724 5.212 4.460 0.047 0.000 0.359 127 C C -0.910 174.103 174.990 0.039 0.000 1.103 127 C CA -0.020 59.043 59.018 0.075 0.000 1.286 127 C CB 0.864 28.684 27.740 0.134 0.000 1.694 127 C HN 0.899 nan 8.230 nan 0.000 0.511 128 V N 2.964 122.886 119.914 0.012 0.000 2.656 128 V HA 0.984 5.132 4.120 0.047 0.000 0.307 128 V C -0.403 175.691 176.094 -0.000 0.000 1.051 128 V CA -0.121 62.186 62.300 0.012 0.000 0.893 128 V CB 1.499 33.325 31.823 0.006 0.000 0.999 128 V HN 1.170 nan 8.190 nan 0.000 0.426 129 S N 3.354 119.068 115.700 0.024 0.000 2.556 129 S HA 0.773 5.271 4.470 0.047 0.000 0.271 129 S C -1.064 173.567 174.600 0.053 0.000 1.135 129 S CA -0.898 57.317 58.200 0.026 0.000 0.858 129 S CB 2.327 65.547 63.200 0.034 0.000 1.114 129 S HN 1.129 nan 8.310 nan 0.000 0.468 130 R N 2.178 122.708 120.500 0.050 0.000 2.561 130 R HA 0.695 5.064 4.340 0.047 0.000 0.297 130 R C -1.856 174.494 176.300 0.084 0.000 0.969 130 R CA -0.730 55.414 56.100 0.073 0.000 0.879 130 R CB 1.431 31.760 30.300 0.049 0.000 1.178 130 R HN 0.611 nan 8.270 nan 0.000 0.445 131 L N 2.723 124.025 121.223 0.132 0.000 2.346 131 L HA 0.555 4.923 4.340 0.047 0.000 0.276 131 L C -1.141 175.823 176.870 0.157 0.000 1.006 131 L CA 0.111 55.030 54.840 0.132 0.000 0.817 131 L CB 2.395 44.538 42.059 0.139 0.000 1.272 131 L HN 0.589 nan 8.230 nan 0.000 0.421 132 T N 6.203 120.824 114.554 0.112 0.000 2.770 132 T HA 0.633 5.011 4.350 0.047 0.000 0.283 132 T C -0.423 174.340 174.700 0.105 0.000 0.988 132 T CA -0.271 61.893 62.100 0.107 0.000 0.957 132 T CB 0.694 69.602 68.868 0.066 0.000 0.930 132 T HN 0.446 nan 8.240 nan 0.000 0.443 133 L N 2.011 123.314 121.223 0.134 0.000 2.342 133 L HA 0.598 4.966 4.340 0.047 0.000 0.271 133 L C 0.226 177.149 176.870 0.088 0.000 1.008 133 L CA -0.922 53.984 54.840 0.109 0.000 0.818 133 L CB 2.107 44.252 42.059 0.143 0.000 1.296 133 L HN 0.528 nan 8.230 nan 0.000 0.427 134 S N 1.013 116.750 115.700 0.061 0.000 2.541 134 S HA 0.532 5.030 4.470 0.047 0.000 0.283 134 S C -0.321 174.310 174.600 0.051 0.000 1.196 134 S CA -0.582 57.648 58.200 0.049 0.000 1.062 134 S CB 1.898 65.119 63.200 0.034 0.000 1.009 134 S HN 0.268 nan 8.310 nan 0.000 0.502 135 V N 5.447 125.390 119.914 0.049 0.000 2.370 135 V HA 0.508 4.656 4.120 0.047 0.000 0.279 135 V C -0.057 176.057 176.094 0.034 0.000 1.029 135 V CA -0.578 61.751 62.300 0.048 0.000 0.870 135 V CB 0.793 32.649 31.823 0.055 0.000 0.984 135 V HN 0.753 nan 8.190 nan 0.000 0.451 136 I N 2.197 122.784 120.570 0.028 0.000 3.042 136 I HA 0.619 4.817 4.170 0.047 0.000 0.310 136 I C -0.747 175.381 176.117 0.018 0.000 1.117 136 I CA -1.092 60.221 61.300 0.020 0.000 1.003 136 I CB 2.502 40.512 38.000 0.016 0.000 1.228 136 I HN 0.420 nan 8.210 nan 0.000 0.443 137 N N 4.287 122.996 118.700 0.014 0.000 2.415 137 N HA 0.328 5.096 4.740 0.047 0.000 0.246 137 N C 0.031 175.546 175.510 0.009 0.000 1.078 137 N CA -0.333 52.724 53.050 0.012 0.000 0.942 137 N CB 0.993 39.487 38.487 0.011 0.000 1.140 137 N HN 0.506 nan 8.380 nan 0.000 0.501 138 L N 0.000 121.227 121.223 0.007 0.000 2.949 138 L HA 0.000 4.368 4.340 0.047 0.000 0.249 138 L CA 0.000 54.842 54.840 0.003 0.000 0.813 138 L CB 0.000 42.059 42.059 0.000 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502