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 3dtp_1_D DATA FIRST_RESID 3 DATA SEQUENCE FSEEQTAEFK EAFQLFDRTG DGKILYSQCG DVMRALGQNP TNAEVMKVLG DATA SEQUENCE NPKSDEMNLK TLKFEQFLPM MQTIAKNKDQ GCFEDYVEGL RVFDKEGNGT DATA SEQUENCE VMGAEIRHVL VTLGEKMTEE EVEQLVAGHE DSNGCINYEE LVRMVLSG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.781 175.800 -0.032 0.000 0.967 3 F CA 0.000 58.009 58.000 0.016 0.000 1.383 3 F CB 0.000 39.042 39.000 0.070 0.000 1.145 4 S N 1.076 116.860 115.700 0.140 0.000 2.593 4 S HA 0.062 nan 4.470 nan 0.000 0.269 4 S C 0.970 175.566 174.600 -0.007 0.000 1.334 4 S CA -0.593 57.631 58.200 0.040 0.000 1.015 4 S CB 1.454 64.659 63.200 0.009 0.000 0.912 4 S HN -0.096 8.300 8.310 0.144 0.000 0.541 5 E N 2.893 123.090 120.200 -0.004 0.000 2.153 5 E HA -0.289 nan 4.350 nan 0.000 0.194 5 E C 1.805 178.372 176.600 -0.055 0.000 0.988 5 E CA 2.761 59.155 56.400 -0.009 0.000 0.811 5 E CB -0.496 29.209 29.700 0.007 0.000 0.746 5 E HN 0.599 8.962 8.360 0.004 0.000 0.466 6 E N -2.034 118.126 120.200 -0.066 0.000 2.012 6 E HA -0.425 nan 4.350 nan 0.000 0.211 6 E C 1.877 178.369 176.600 -0.180 0.000 1.029 6 E CA 3.450 59.797 56.400 -0.089 0.000 0.867 6 E CB -0.608 29.053 29.700 -0.064 0.000 0.790 6 E HN 0.318 8.638 8.360 -0.045 0.013 0.482 7 Q N -3.217 116.416 119.800 -0.279 0.000 2.135 7 Q HA -0.281 nan 4.340 nan 0.000 0.204 7 Q C 2.633 177.986 176.000 -1.078 0.000 0.981 7 Q CA 2.635 58.092 55.803 -0.577 0.000 0.856 7 Q CB -0.416 27.975 28.738 -0.578 0.000 0.902 7 Q HN -0.352 7.796 8.270 -0.203 0.000 0.425 8 T N 2.480 116.593 114.554 -0.735 0.000 2.833 8 T HA -0.311 nan 4.350 nan 0.000 0.269 8 T C 1.931 176.573 174.700 -0.098 0.000 1.054 8 T CA 4.392 66.247 62.100 -0.408 0.000 1.135 8 T CB -0.879 67.998 68.868 0.016 0.000 0.869 8 T HN 0.283 8.249 8.240 -0.445 0.007 0.466 9 A N 1.608 124.366 122.820 -0.103 0.000 1.898 9 A HA -0.289 nan 4.320 nan 0.000 0.216 9 A C 1.696 179.278 177.584 -0.003 0.000 1.181 9 A CA 3.360 55.382 52.037 -0.025 0.000 0.620 9 A CB -0.954 18.027 19.000 -0.031 0.000 0.819 9 A HN 0.302 8.142 8.150 -0.151 0.220 0.442 10 E N -0.590 119.579 120.200 -0.052 0.000 2.118 10 E HA -0.347 nan 4.350 nan 0.000 0.195 10 E C 2.641 179.396 176.600 0.258 0.000 0.992 10 E CA 2.903 59.337 56.400 0.057 0.000 0.804 10 E CB -0.193 29.524 29.700 0.030 0.000 0.741 10 E HN -0.527 7.675 8.360 -0.150 0.068 0.458 11 F N -1.650 118.362 119.950 0.104 0.000 2.186 11 F HA -0.197 nan 4.527 nan 0.000 0.299 11 F C 2.242 178.183 175.800 0.235 0.000 1.090 11 F CA 0.514 58.642 58.000 0.213 0.000 1.307 11 F CB -1.221 37.928 39.000 0.249 0.000 1.019 11 F HN 0.295 8.496 8.300 -0.045 0.072 0.489 12 K N -0.008 120.537 120.400 0.241 0.000 2.057 12 K HA -0.412 nan 4.320 nan 0.000 0.207 12 K C 2.447 179.046 176.600 -0.003 0.000 1.049 12 K CA 3.910 60.111 56.287 -0.144 0.000 0.931 12 K CB -0.381 32.014 32.500 -0.176 0.000 0.714 12 K HN 0.254 8.407 8.250 0.219 0.228 0.440 13 E N -0.335 119.910 120.200 0.074 0.000 2.031 13 E HA -0.344 nan 4.350 nan 0.000 0.193 13 E C 2.273 178.954 176.600 0.134 0.000 0.994 13 E CA 2.998 59.447 56.400 0.082 0.000 0.800 13 E CB -0.231 29.511 29.700 0.069 0.000 0.752 13 E HN -0.134 8.271 8.360 0.075 0.000 0.447 14 A N -1.659 121.288 122.820 0.211 0.000 2.076 14 A HA -0.197 nan 4.320 nan 0.000 0.220 14 A C 1.211 178.935 177.584 0.233 0.000 1.160 14 A CA 2.574 54.764 52.037 0.255 0.000 0.653 14 A CB -0.588 18.575 19.000 0.272 0.000 0.801 14 A HN -0.150 8.141 8.150 0.235 0.000 0.455 15 F N -1.096 118.872 119.950 0.030 0.000 2.074 15 F HA -0.160 nan 4.527 nan 0.000 0.290 15 F C 1.693 177.471 175.800 -0.036 0.000 1.118 15 F CA 3.195 61.123 58.000 -0.120 0.000 1.199 15 F CB 0.783 39.691 39.000 -0.152 0.000 1.012 15 F HN -0.165 8.132 8.300 0.335 0.205 0.472 16 Q N -1.156 118.671 119.800 0.046 0.000 2.112 16 Q HA -0.423 nan 4.340 nan 0.000 0.206 16 Q C 2.144 178.079 176.000 -0.109 0.000 0.987 16 Q CA 2.859 58.641 55.803 -0.035 0.000 0.858 16 Q CB -0.352 28.402 28.738 0.027 0.000 0.905 16 Q HN 0.075 8.254 8.270 0.160 0.187 0.420 17 L N -2.872 118.310 121.223 -0.068 0.000 2.013 17 L HA -0.265 nan 4.340 nan 0.000 0.212 17 L C 1.978 178.727 176.870 -0.202 0.000 1.073 17 L CA 2.838 57.594 54.840 -0.140 0.000 0.753 17 L CB 0.211 42.175 42.059 -0.159 0.000 0.890 17 L HN 0.021 8.247 8.230 -0.007 0.000 0.432 18 F N -2.829 116.966 119.950 -0.258 0.000 2.859 18 F HA -0.069 nan 4.527 nan 0.000 0.315 18 F C -1.188 174.441 175.800 -0.285 0.000 1.207 18 F CA 0.355 58.200 58.000 -0.257 0.000 1.370 18 F CB -1.630 37.200 39.000 -0.282 0.000 1.314 18 F HN -0.272 7.893 8.300 0.014 0.144 0.555 19 D N -0.997 119.330 120.400 -0.121 0.000 2.487 19 D HA 0.354 nan 4.640 nan 0.000 0.262 19 D C -0.541 175.714 176.300 -0.074 0.000 1.130 19 D CA -0.939 52.978 54.000 -0.137 0.000 1.038 19 D CB 2.769 43.485 40.800 -0.141 0.000 1.142 19 D HN -0.643 7.606 8.370 -0.134 0.041 0.575 20 R N 0.607 121.074 120.500 -0.055 0.000 2.242 20 R HA 0.148 nan 4.340 nan 0.000 0.138 20 R C 1.721 178.005 176.300 -0.026 0.000 2.004 20 R CA 0.401 56.480 56.100 -0.034 0.000 1.618 20 R CB 1.003 31.290 30.300 -0.022 0.000 1.371 20 R HN 0.399 8.634 8.270 -0.059 0.000 0.480 21 T N -3.955 110.590 114.554 -0.015 0.000 3.163 21 T HA 0.152 nan 4.350 nan 0.000 0.260 21 T C 1.330 176.026 174.700 -0.007 0.000 1.156 21 T CA 0.177 62.272 62.100 -0.009 0.000 1.072 21 T CB -0.446 68.422 68.868 -0.001 0.000 0.937 21 T HN 0.259 8.492 8.240 -0.011 0.000 0.528 22 G N 1.322 110.115 108.800 -0.012 0.000 2.159 22 G HA2 -0.292 nan 3.960 nan 0.000 0.227 22 G HA3 -0.292 nan 3.960 nan 0.000 0.227 22 G C -1.169 173.736 174.900 0.009 0.000 0.986 22 G CA -0.030 45.064 45.100 -0.010 0.000 0.651 22 G HN 0.073 8.523 8.290 -0.020 -0.172 0.523 23 D N -0.427 119.986 120.400 0.023 0.000 2.613 23 D HA 0.138 nan 4.640 nan 0.000 0.312 23 D C -0.262 176.094 176.300 0.093 0.000 1.202 23 D CA -2.090 51.941 54.000 0.053 0.000 0.825 23 D CB -1.081 39.747 40.800 0.047 0.000 1.113 23 D HN -0.630 7.814 8.370 0.016 -0.065 0.502 24 G N 0.781 109.652 108.800 0.118 0.000 2.338 24 G HA2 -0.582 nan 3.960 nan 0.000 0.296 24 G HA3 -0.582 nan 3.960 nan 0.000 0.296 24 G C -1.779 173.321 174.900 0.333 0.000 1.040 24 G CA 0.906 46.177 45.100 0.284 0.000 1.004 24 G HN 0.121 8.638 8.290 0.064 -0.188 0.509 25 K N -0.927 119.534 120.400 0.102 0.000 2.637 25 K HA 0.389 nan 4.320 nan 0.000 0.248 25 K C -2.278 174.285 176.600 -0.062 0.000 0.971 25 K CA -1.194 55.148 56.287 0.091 0.000 0.858 25 K CB 2.397 34.933 32.500 0.061 0.000 1.170 25 K HN -0.483 8.051 8.250 -0.039 -0.307 0.443 26 I N 5.233 125.785 120.570 -0.029 0.000 2.493 26 I HA 0.280 nan 4.170 nan 0.000 0.298 26 I C -1.375 174.760 176.117 0.029 0.000 0.998 26 I CA -3.054 58.169 61.300 -0.130 0.000 1.137 26 I CB 3.633 41.428 38.000 -0.341 0.000 1.310 26 I HN 0.390 8.565 8.210 0.146 0.123 0.445 27 L N 5.533 126.765 121.223 0.016 0.000 2.416 27 L HA -0.098 nan 4.340 nan 0.000 0.272 27 L C 1.343 178.314 176.870 0.169 0.000 1.161 27 L CA 0.443 55.324 54.840 0.069 0.000 0.845 27 L CB -0.120 41.959 42.059 0.033 0.000 1.119 27 L HN -0.046 8.333 8.230 -0.020 -0.161 0.464 28 Y N 4.375 124.688 120.300 0.021 0.000 2.062 28 Y HA -0.620 nan 4.550 nan 0.000 0.276 28 Y C 2.481 178.390 175.900 0.016 0.000 1.189 28 Y CA 1.929 60.049 58.100 0.034 0.000 1.130 28 Y CB -1.022 37.458 38.460 0.034 0.000 0.959 28 Y HN 0.587 9.011 8.280 0.240 0.000 0.499 29 S N -1.357 114.455 115.700 0.186 0.000 2.426 29 S HA -0.615 nan 4.470 nan 0.000 0.253 29 S C 2.312 176.924 174.600 0.020 0.000 1.104 29 S CA 3.031 61.280 58.200 0.081 0.000 1.158 29 S CB -0.803 62.431 63.200 0.056 0.000 1.043 29 S HN -0.469 7.965 8.310 0.207 0.000 0.443 30 Q N 0.519 120.301 119.800 -0.029 0.000 2.364 30 Q HA -0.123 nan 4.340 nan 0.000 0.207 30 Q C 2.125 178.028 176.000 -0.162 0.000 0.970 30 Q CA 1.760 57.455 55.803 -0.179 0.000 0.888 30 Q CB -0.193 28.345 28.738 -0.333 0.000 0.951 30 Q HN -0.471 7.698 8.270 0.003 0.103 0.469 31 C N 0.004 119.302 119.300 -0.004 0.000 2.388 31 C HA -0.388 nan 4.460 nan 0.000 0.277 31 C C 1.914 176.990 174.990 0.143 0.000 1.210 31 C CA 4.491 63.606 59.018 0.162 0.000 1.743 31 C CB -1.276 26.559 27.740 0.158 0.000 2.047 31 C HN 0.292 8.363 8.230 0.031 0.178 0.458 32 G N -1.631 107.192 108.800 0.039 0.000 2.404 32 G HA2 -0.366 nan 3.960 nan 0.000 0.215 32 G HA3 -0.366 nan 3.960 nan 0.000 0.215 32 G C 0.821 175.714 174.900 -0.011 0.000 1.174 32 G CA 2.277 47.382 45.100 0.009 0.000 0.780 32 G HN 0.402 8.705 8.290 0.023 0.000 0.537 33 D N 1.846 122.223 120.400 -0.039 0.000 2.104 33 D HA -0.289 nan 4.640 nan 0.000 0.194 33 D C 2.564 178.811 176.300 -0.088 0.000 0.994 33 D CA 2.987 56.950 54.000 -0.062 0.000 0.830 33 D CB -0.614 40.140 40.800 -0.077 0.000 0.959 33 D HN -0.322 8.023 8.370 -0.041 0.000 0.452 34 V N 0.309 120.126 119.914 -0.161 0.000 2.261 34 V HA -0.442 nan 4.120 nan 0.000 0.246 34 V C 2.026 178.126 176.094 0.010 0.000 1.047 34 V CA 4.290 66.514 62.300 -0.128 0.000 1.015 34 V CB -0.552 31.120 31.823 -0.251 0.000 0.642 34 V HN -0.047 8.020 8.190 -0.206 0.000 0.446 35 M N -1.325 118.316 119.600 0.069 0.000 2.143 35 M HA -0.504 nan 4.480 nan 0.000 0.258 35 M C 2.232 178.480 176.300 -0.087 0.000 1.071 35 M CA 3.898 59.163 55.300 -0.059 0.000 1.088 35 M CB -0.446 32.114 32.600 -0.068 0.000 1.360 35 M HN -0.119 8.265 8.290 0.156 0.000 0.404 36 R N -2.391 118.081 120.500 -0.045 0.000 2.066 36 R HA -0.237 nan 4.340 nan 0.000 0.232 36 R C 2.143 178.424 176.300 -0.032 0.000 1.131 36 R CA 3.084 59.163 56.100 -0.034 0.000 0.955 36 R CB -0.049 30.240 30.300 -0.018 0.000 0.851 36 R HN 0.068 8.087 8.270 -0.032 0.232 0.432 37 A N -0.884 121.924 122.820 -0.020 0.000 1.978 37 A HA -0.137 nan 4.320 nan 0.000 0.220 37 A C 2.046 179.617 177.584 -0.021 0.000 1.170 37 A CA 2.454 54.491 52.037 0.000 0.000 0.636 37 A CB -0.416 18.604 19.000 0.034 0.000 0.810 37 A HN -0.471 7.667 8.150 -0.020 0.000 0.448 38 L N -2.343 118.819 121.223 -0.101 0.000 2.919 38 L HA -0.076 nan 4.340 nan 0.000 0.242 38 L C -0.289 176.478 176.870 -0.172 0.000 1.366 38 L CA -0.568 54.140 54.840 -0.220 0.000 1.212 38 L CB -2.176 39.483 42.059 -0.666 0.000 1.604 38 L HN -0.440 7.616 8.230 -0.107 0.109 0.433 39 G N -0.898 107.867 108.800 -0.058 0.000 2.289 39 G HA2 -0.397 nan 3.960 nan 0.000 0.280 39 G HA3 -0.397 nan 3.960 nan 0.000 0.280 39 G C -1.088 173.799 174.900 -0.022 0.000 1.089 39 G CA 0.072 45.161 45.100 -0.018 0.000 0.939 39 G HN -0.339 7.820 8.290 -0.038 0.108 0.499 40 Q N -1.157 118.623 119.800 -0.033 0.000 2.522 40 Q HA 0.191 nan 4.340 nan 0.000 0.285 40 Q C -2.181 173.806 176.000 -0.022 0.000 0.982 40 Q CA -0.398 55.388 55.803 -0.027 0.000 0.805 40 Q CB 3.163 31.866 28.738 -0.059 0.000 1.457 40 Q HN -0.735 7.515 8.270 -0.034 0.000 0.394 41 N N -0.045 118.649 118.700 -0.011 0.000 2.536 41 N HA 0.298 nan 4.740 nan 0.000 0.286 41 N C -2.104 173.407 175.510 0.001 0.000 1.577 41 N CA -1.231 51.816 53.050 -0.005 0.000 0.883 41 N CB -0.151 38.336 38.487 -0.001 0.000 1.390 41 N HN 0.338 8.715 8.380 -0.005 0.000 0.491 42 P HA -0.032 nan 4.420 nan 0.000 0.263 42 P C -0.866 176.434 177.300 -0.001 0.000 1.195 42 P CA -0.019 63.076 63.100 -0.008 0.000 0.762 42 P CB -0.176 31.510 31.700 -0.024 0.000 0.799 43 T N 0.202 114.760 114.554 0.006 0.000 2.855 43 T HA -0.054 nan 4.350 nan 0.000 0.314 43 T C 1.780 176.482 174.700 0.003 0.000 1.077 43 T CA -0.215 61.891 62.100 0.010 0.000 1.095 43 T CB 1.304 70.182 68.868 0.016 0.000 0.987 43 T HN -0.384 8.076 8.240 0.008 -0.215 0.546 44 N N 5.036 123.740 118.700 0.006 0.000 2.166 44 N HA -0.375 nan 4.740 nan 0.000 0.186 44 N C 1.694 177.205 175.510 0.002 0.000 1.019 44 N CA 3.452 56.505 53.050 0.005 0.000 0.856 44 N CB -0.564 37.929 38.487 0.010 0.000 0.993 44 N HN 0.205 8.782 8.380 0.011 -0.191 0.426 45 A N 0.490 123.311 122.820 0.003 0.000 1.877 45 A HA -0.285 nan 4.320 nan 0.000 0.216 45 A C 2.206 179.786 177.584 -0.007 0.000 1.186 45 A CA 3.148 55.185 52.037 -0.000 0.000 0.620 45 A CB -0.738 18.264 19.000 0.002 0.000 0.822 45 A HN -0.429 7.954 8.150 0.006 -0.229 0.443 46 E N -1.242 118.954 120.200 -0.008 0.000 2.038 46 E HA -0.421 nan 4.350 nan 0.000 0.195 46 E C 2.581 179.164 176.600 -0.028 0.000 1.000 46 E CA 3.161 59.551 56.400 -0.016 0.000 0.803 46 E CB -0.047 29.645 29.700 -0.013 0.000 0.750 46 E HN -0.288 7.995 8.360 -0.003 0.075 0.448 47 V N 0.036 119.933 119.914 -0.029 0.000 2.295 47 V HA -0.383 nan 4.120 nan 0.000 0.246 47 V C 2.172 178.235 176.094 -0.051 0.000 1.049 47 V CA 3.910 66.183 62.300 -0.044 0.000 1.024 47 V CB -0.567 31.235 31.823 -0.035 0.000 0.648 47 V HN 0.286 8.465 8.190 -0.019 0.000 0.447 48 M N -0.332 119.250 119.600 -0.029 0.000 2.144 48 M HA -0.465 nan 4.480 nan 0.000 0.260 48 M C 1.525 177.811 176.300 -0.023 0.000 1.067 48 M CA 2.444 57.733 55.300 -0.018 0.000 1.095 48 M CB -0.669 31.932 32.600 0.001 0.000 1.365 48 M HN 0.333 8.505 8.290 -0.018 0.108 0.406 49 K N -0.478 119.907 120.400 -0.025 0.000 1.991 49 K HA -0.240 nan 4.320 nan 0.000 0.212 49 K C 1.602 178.177 176.600 -0.041 0.000 1.049 49 K CA 3.097 59.368 56.287 -0.027 0.000 0.932 49 K CB -0.272 32.213 32.500 -0.026 0.000 0.717 49 K HN -0.443 7.785 8.250 -0.023 0.008 0.441 50 V N -1.639 118.238 119.914 -0.061 0.000 3.623 50 V HA -0.055 nan 4.120 nan 0.000 0.271 50 V C 1.151 177.170 176.094 -0.124 0.000 1.248 50 V CA 1.826 64.077 62.300 -0.081 0.000 1.156 50 V CB -0.695 31.076 31.823 -0.086 0.000 0.870 50 V HN -0.390 7.666 8.190 -0.060 0.099 0.453 51 L N -1.769 119.371 121.223 -0.139 0.000 2.470 51 L HA 0.235 nan 4.340 nan 0.000 0.219 51 L C 0.631 177.456 176.870 -0.075 0.000 1.071 51 L CA 0.583 55.286 54.840 -0.229 0.000 0.850 51 L CB 1.066 42.948 42.059 -0.294 0.000 1.040 51 L HN 0.315 8.337 8.230 -0.102 0.147 0.475 52 G N -2.338 106.452 108.800 -0.016 0.000 2.215 52 G HA2 -0.349 nan 3.960 nan 0.000 0.198 52 G HA3 -0.349 nan 3.960 nan 0.000 0.198 52 G C -0.359 174.572 174.900 0.053 0.000 1.047 52 G CA -0.567 44.549 45.100 0.028 0.000 0.747 52 G HN -0.220 8.053 8.290 -0.030 0.000 0.495 53 N N -2.566 116.158 118.700 0.041 0.000 2.667 53 N HA -0.347 nan 4.740 nan 0.000 0.263 53 N C -2.272 173.278 175.510 0.068 0.000 1.038 53 N CA 0.572 53.650 53.050 0.046 0.000 0.749 53 N CB -0.659 37.846 38.487 0.030 0.000 0.892 53 N HN -0.044 8.349 8.380 0.021 0.000 0.546 54 P HA 0.062 nan 4.420 nan 0.000 0.274 54 P C -1.449 175.889 177.300 0.064 0.000 1.237 54 P CA -0.474 62.685 63.100 0.099 0.000 0.793 54 P CB 0.909 32.709 31.700 0.166 0.000 0.977 55 K N 1.088 121.515 120.400 0.045 0.000 2.520 55 K HA 0.255 nan 4.320 nan 0.000 0.256 55 K C 1.304 177.923 176.600 0.032 0.000 1.033 55 K CA -0.735 55.572 56.287 0.033 0.000 1.007 55 K CB 1.098 33.611 32.500 0.022 0.000 1.330 55 K HN -0.454 8.298 8.250 0.040 -0.477 0.507 56 S N -0.109 115.605 115.700 0.023 0.000 2.368 56 S HA -0.390 nan 4.470 nan 0.000 0.225 56 S C 1.483 176.091 174.600 0.013 0.000 1.030 56 S CA 3.157 61.370 58.200 0.021 0.000 0.999 56 S CB -0.597 62.613 63.200 0.016 0.000 0.844 56 S HN 0.363 8.684 8.310 0.020 0.000 0.459 57 D N -0.299 120.105 120.400 0.006 0.000 2.157 57 D HA -0.352 nan 4.640 nan 0.000 0.197 57 D C 1.764 178.054 176.300 -0.017 0.000 0.995 57 D CA 3.259 57.257 54.000 -0.004 0.000 0.860 57 D CB -1.384 39.413 40.800 -0.005 0.000 1.016 57 D HN 0.403 8.778 8.370 0.009 0.000 0.452 58 E N 1.329 121.515 120.200 -0.022 0.000 2.409 58 E HA -0.223 nan 4.350 nan 0.000 0.198 58 E C 1.803 178.366 176.600 -0.062 0.000 1.024 58 E CA 1.865 58.230 56.400 -0.058 0.000 0.861 58 E CB -1.370 28.297 29.700 -0.054 0.000 0.788 58 E HN 0.043 8.397 8.360 -0.010 0.000 0.521 59 M N 1.346 120.954 119.600 0.014 0.000 2.175 59 M HA -0.293 nan 4.480 nan 0.000 0.264 59 M C 1.851 178.171 176.300 0.033 0.000 1.063 59 M CA 2.307 57.650 55.300 0.071 0.000 1.119 59 M CB -1.045 31.607 32.600 0.087 0.000 1.377 59 M HN 0.389 8.676 8.290 0.023 0.016 0.415 60 N N -0.949 117.752 118.700 0.002 0.000 2.300 60 N HA -0.143 nan 4.740 nan 0.000 0.179 60 N C 2.401 177.887 175.510 -0.039 0.000 1.016 60 N CA 2.611 55.658 53.050 -0.005 0.000 0.876 60 N CB 0.802 39.289 38.487 -0.001 0.000 0.979 60 N HN -0.276 8.016 8.380 0.001 0.088 0.432 61 L N -2.396 118.783 121.223 -0.073 0.000 2.249 61 L HA -0.037 nan 4.340 nan 0.000 0.207 61 L C 0.858 177.619 176.870 -0.182 0.000 1.090 61 L CA 1.392 56.172 54.840 -0.099 0.000 0.802 61 L CB 0.655 42.667 42.059 -0.080 0.000 0.947 61 L HN -0.091 8.102 8.230 -0.062 0.000 0.453 62 K N -0.971 119.218 120.400 -0.352 0.000 2.237 62 K HA 0.125 nan 4.320 nan 0.000 0.270 62 K C -0.866 175.363 176.600 -0.619 0.000 1.015 62 K CA -0.120 55.795 56.287 -0.620 0.000 0.949 62 K CB 1.318 33.123 32.500 -1.159 0.000 0.976 62 K HN -0.383 7.569 8.250 -0.342 0.092 0.472 63 T N -0.930 113.417 114.554 -0.345 0.000 2.824 63 T HA 0.742 nan 4.350 nan 0.000 0.280 63 T C -0.529 174.331 174.700 0.267 0.000 0.995 63 T CA -1.872 60.218 62.100 -0.017 0.000 1.009 63 T CB 1.269 70.148 68.868 0.018 0.000 0.955 63 T HN -0.110 7.965 8.240 -0.276 0.000 0.452 64 L N 2.764 124.224 121.223 0.394 0.000 2.454 64 L HA 0.556 nan 4.340 nan 0.000 0.256 64 L C -0.185 176.902 176.870 0.361 0.000 1.136 64 L CA -0.797 54.283 54.840 0.400 0.000 0.804 64 L CB 1.062 43.366 42.059 0.408 0.000 1.181 64 L HN 0.905 9.259 8.230 0.353 0.088 0.469 65 K N -3.710 116.926 120.400 0.394 0.000 2.495 65 K HA 0.378 nan 4.320 nan 0.000 0.268 65 K C -0.278 176.507 176.600 0.310 0.000 1.008 65 K CA -1.203 55.348 56.287 0.439 0.000 0.882 65 K CB 2.944 35.602 32.500 0.262 0.000 1.443 65 K HN 0.149 8.767 8.250 0.337 -0.166 0.447 66 F N 3.688 123.484 119.950 -0.255 0.000 2.069 66 F HA -0.411 nan 4.527 nan 0.000 0.298 66 F C 0.351 176.054 175.800 -0.161 0.000 1.113 66 F CA 4.317 61.942 58.000 -0.625 0.000 1.214 66 F CB 0.696 39.164 39.000 -0.887 0.000 0.978 66 F HN 0.827 9.209 8.300 0.136 0.000 0.474 67 E N -1.804 118.290 120.200 -0.178 0.000 2.424 67 E HA -0.062 nan 4.350 nan 0.000 0.237 67 E C -0.482 176.073 176.600 -0.074 0.000 1.381 67 E CA 0.922 57.208 56.400 -0.189 0.000 1.587 67 E CB -2.096 27.530 29.700 -0.123 0.000 1.398 67 E HN 0.373 8.707 8.360 -0.043 0.000 0.439 68 Q N -1.900 117.889 119.800 -0.018 0.000 2.534 68 Q HA 0.063 nan 4.340 nan 0.000 0.252 68 Q C 1.329 177.337 176.000 0.013 0.000 0.850 68 Q CA 1.206 57.020 55.803 0.017 0.000 0.974 68 Q CB 1.461 30.262 28.738 0.104 0.000 1.205 68 Q HN 0.195 8.281 8.270 0.025 0.199 0.593 69 F N 3.262 123.175 119.950 -0.062 0.000 2.051 69 F HA -0.350 nan 4.527 nan 0.000 0.296 69 F C 1.154 176.876 175.800 -0.130 0.000 1.122 69 F CA 3.689 61.673 58.000 -0.027 0.000 1.201 69 F CB 0.440 39.553 39.000 0.187 0.000 0.978 69 F HN 0.136 8.580 8.300 0.241 0.000 0.472 70 L N -0.760 120.156 121.223 -0.512 0.000 2.042 70 L HA -0.183 nan 4.340 nan 0.000 0.210 70 L C -1.198 175.472 176.870 -0.333 0.000 1.076 70 L CA 5.565 60.079 54.840 -0.543 0.000 0.749 70 L CB -2.380 39.191 42.059 -0.814 0.000 0.893 70 L HN 0.428 8.347 8.230 -0.518 0.000 0.432 71 P HA -0.296 nan 4.420 nan 0.000 0.215 71 P C 1.930 179.113 177.300 -0.195 0.000 1.153 71 P CA 2.842 65.820 63.100 -0.203 0.000 0.853 71 P CB -0.507 31.097 31.700 -0.160 0.000 0.788 72 M N -1.962 117.508 119.600 -0.217 0.000 2.065 72 M HA -0.502 nan 4.480 nan 0.000 0.259 72 M C 2.438 178.604 176.300 -0.224 0.000 1.069 72 M CA 3.964 59.142 55.300 -0.203 0.000 1.110 72 M CB -0.208 32.279 32.600 -0.189 0.000 1.328 72 M HN -0.638 7.517 8.290 -0.226 0.000 0.405 73 M N -1.618 117.769 119.600 -0.354 0.000 2.113 73 M HA -0.509 nan 4.480 nan 0.000 0.255 73 M C 2.330 178.624 176.300 -0.010 0.000 1.073 73 M CA 3.090 58.236 55.300 -0.257 0.000 1.091 73 M CB -1.134 31.249 32.600 -0.362 0.000 1.309 73 M HN 0.072 8.038 8.290 -0.540 0.000 0.407 74 Q N -2.828 116.947 119.800 -0.042 0.000 2.084 74 Q HA -0.324 nan 4.340 nan 0.000 0.202 74 Q C 2.466 178.379 176.000 -0.146 0.000 0.978 74 Q CA 3.574 59.260 55.803 -0.195 0.000 0.844 74 Q CB -0.108 28.423 28.738 -0.345 0.000 0.898 74 Q HN -0.152 8.061 8.270 -0.095 0.000 0.426 75 T N -1.797 112.679 114.554 -0.130 0.000 3.051 75 T HA -0.152 nan 4.350 nan 0.000 0.269 75 T C 2.017 176.671 174.700 -0.076 0.000 1.127 75 T CA 3.351 65.389 62.100 -0.104 0.000 1.107 75 T CB -0.792 68.016 68.868 -0.101 0.000 0.898 75 T HN 0.274 8.240 8.240 -0.142 0.189 0.517 76 I N 2.463 122.992 120.570 -0.067 0.000 2.681 76 I HA -0.205 nan 4.170 nan 0.000 0.247 76 I C 1.450 177.557 176.117 -0.017 0.000 1.091 76 I CA 2.268 63.542 61.300 -0.042 0.000 1.442 76 I CB -0.081 37.891 38.000 -0.046 0.000 1.219 76 I HN -0.297 7.848 8.210 -0.080 0.018 0.451 77 A N 0.079 122.908 122.820 0.015 0.000 1.923 77 A HA -0.366 nan 4.320 nan 0.000 0.222 77 A C 0.502 178.113 177.584 0.046 0.000 1.258 77 A CA 2.682 54.765 52.037 0.077 0.000 0.670 77 A CB -0.327 18.826 19.000 0.255 0.000 0.834 77 A HN 0.085 8.243 8.150 0.014 0.000 0.470 78 K N -0.377 120.015 120.400 -0.014 0.000 2.336 78 K HA -0.170 nan 4.320 nan 0.000 0.290 78 K C -0.954 175.637 176.600 -0.014 0.000 1.067 78 K CA 0.182 56.456 56.287 -0.023 0.000 0.962 78 K CB -0.907 31.555 32.500 -0.064 0.000 1.008 78 K HN -0.545 7.673 8.250 -0.054 0.000 0.467 79 N N 4.054 122.756 118.700 0.003 0.000 2.453 79 N HA 0.085 nan 4.740 nan 0.000 0.290 79 N C -0.649 174.864 175.510 0.006 0.000 1.250 79 N CA -0.309 52.743 53.050 0.004 0.000 0.815 79 N CB 2.822 41.318 38.487 0.015 0.000 1.381 79 N HN 0.227 8.613 8.380 0.010 0.000 0.510 80 K N 1.439 121.843 120.400 0.006 0.000 3.860 80 K HA 0.159 nan 4.320 nan 0.000 0.165 80 K C -0.909 175.700 176.600 0.015 0.000 1.146 80 K CA -0.163 56.127 56.287 0.006 0.000 1.673 80 K CB -0.322 32.178 32.500 -0.000 0.000 2.306 80 K HN 0.158 8.411 8.250 0.006 0.000 0.504 81 D N 2.785 123.195 120.400 0.016 0.000 2.417 81 D HA -0.161 nan 4.640 nan 0.000 0.250 81 D C -0.555 175.771 176.300 0.044 0.000 1.166 81 D CA 0.681 54.697 54.000 0.026 0.000 0.881 81 D CB 0.165 40.974 40.800 0.016 0.000 1.164 81 D HN -0.080 8.295 8.370 0.009 0.000 0.467 82 Q N 1.853 121.692 119.800 0.066 0.000 2.320 82 Q HA 0.194 nan 4.340 nan 0.000 0.272 82 Q C -0.802 175.282 176.000 0.140 0.000 1.023 82 Q CA -0.576 55.284 55.803 0.096 0.000 0.855 82 Q CB 3.190 31.967 28.738 0.066 0.000 1.367 82 Q HN 0.165 8.473 8.270 0.063 0.000 0.406 83 G N 2.201 111.159 108.800 0.262 0.000 2.522 83 G HA2 0.375 nan 3.960 nan 0.000 0.304 83 G HA3 0.375 nan 3.960 nan 0.000 0.304 83 G C -1.685 173.383 174.900 0.280 0.000 1.210 83 G CA -0.187 45.150 45.100 0.395 0.000 0.960 83 G HN 0.234 8.694 8.290 0.283 0.000 0.497 84 C N -3.091 116.394 119.300 0.308 0.000 3.119 84 C HA 0.446 nan 4.460 nan 0.000 0.359 84 C C 0.446 175.632 174.990 0.326 0.000 1.486 84 C CA -2.538 56.624 59.018 0.240 0.000 1.556 84 C CB 2.538 30.381 27.740 0.173 0.000 2.063 84 C HN 0.161 8.916 8.230 0.309 -0.339 0.454 85 F N 1.820 121.847 119.950 0.129 0.000 2.126 85 F HA -0.338 nan 4.527 nan 0.000 0.299 85 F C 0.778 176.668 175.800 0.150 0.000 1.096 85 F CA 4.261 62.338 58.000 0.129 0.000 1.255 85 F CB 0.306 39.347 39.000 0.070 0.000 0.997 85 F HN 0.386 8.903 8.300 0.360 0.000 0.479 86 E N -3.037 117.184 120.200 0.034 0.000 2.051 86 E HA -0.361 nan 4.350 nan 0.000 0.192 86 E C 2.322 178.873 176.600 -0.082 0.000 0.991 86 E CA 3.520 59.876 56.400 -0.072 0.000 0.799 86 E CB -0.911 28.817 29.700 0.046 0.000 0.748 86 E HN 0.331 8.826 8.360 0.225 0.000 0.449 87 D N 0.033 120.429 120.400 -0.007 0.000 2.104 87 D HA -0.270 nan 4.640 nan 0.000 0.194 87 D C 2.457 178.636 176.300 -0.201 0.000 0.994 87 D CA 3.004 56.947 54.000 -0.094 0.000 0.830 87 D CB -0.231 40.524 40.800 -0.075 0.000 0.959 87 D HN -0.466 7.943 8.370 0.065 0.000 0.452 88 Y N -1.915 118.335 120.300 -0.084 0.000 2.544 88 Y HA -0.162 nan 4.550 nan 0.000 0.286 88 Y C 2.737 178.577 175.900 -0.101 0.000 1.141 88 Y CA 2.661 60.721 58.100 -0.066 0.000 1.299 88 Y CB 0.156 38.614 38.460 -0.004 0.000 1.030 88 Y HN -0.176 8.265 8.280 0.268 0.000 0.543 89 V N -2.940 116.903 119.914 -0.118 0.000 2.548 89 V HA -0.355 nan 4.120 nan 0.000 0.249 89 V C 1.560 177.622 176.094 -0.053 0.000 1.055 89 V CA 3.407 65.665 62.300 -0.070 0.000 1.065 89 V CB -1.204 30.453 31.823 -0.277 0.000 0.681 89 V HN 0.309 8.359 8.190 -0.233 0.000 0.462 90 E N 2.196 122.317 120.200 -0.131 0.000 2.028 90 E HA -0.230 nan 4.350 nan 0.000 0.190 90 E C 2.021 178.491 176.600 -0.217 0.000 0.984 90 E CA 2.956 59.255 56.400 -0.168 0.000 0.800 90 E CB -0.074 29.539 29.700 -0.144 0.000 0.758 90 E HN -0.689 7.583 8.360 -0.145 0.000 0.448 91 G N -2.217 106.449 108.800 -0.222 0.000 2.586 91 G HA2 -0.194 nan 3.960 nan 0.000 0.215 91 G HA3 -0.194 nan 3.960 nan 0.000 0.215 91 G C 0.453 175.261 174.900 -0.153 0.000 1.128 91 G CA 1.655 46.608 45.100 -0.245 0.000 0.774 91 G HN 0.072 8.222 8.290 -0.232 0.000 0.543 92 L N -2.536 118.632 121.223 -0.091 0.000 2.858 92 L HA 0.228 nan 4.340 nan 0.000 0.251 92 L C 0.717 177.393 176.870 -0.322 0.000 1.149 92 L CA -0.802 54.023 54.840 -0.024 0.000 0.955 92 L CB 0.841 43.040 42.059 0.233 0.000 1.289 92 L HN -0.542 7.418 8.230 -0.071 0.228 0.542 93 R N 1.305 121.414 120.500 -0.652 0.000 2.193 93 R HA -0.268 nan 4.340 nan 0.000 0.229 93 R C 1.435 177.369 176.300 -0.611 0.000 1.110 93 R CA 2.865 58.334 56.100 -1.053 0.000 0.988 93 R CB -0.252 29.625 30.300 -0.704 0.000 0.871 93 R HN -0.198 7.612 8.270 -0.419 0.209 0.458 94 V N -1.099 118.496 119.914 -0.531 0.000 3.052 94 V HA -0.324 nan 4.120 nan 0.000 0.282 94 V C 0.004 175.293 176.094 -1.342 0.000 1.299 94 V CA 2.560 64.412 62.300 -0.747 0.000 1.210 94 V CB -1.351 30.096 31.823 -0.626 0.000 0.916 94 V HN -0.397 7.544 8.190 -0.442 -0.016 0.534 95 F N -4.777 115.093 119.950 -0.134 0.000 2.608 95 F HA 0.214 nan 4.527 nan 0.000 0.383 95 F C -0.244 175.520 175.800 -0.059 0.000 1.371 95 F CA -1.188 56.776 58.000 -0.061 0.000 1.123 95 F CB 0.459 39.454 39.000 -0.008 0.000 1.207 95 F HN -0.509 7.456 8.300 -0.392 0.100 0.512 96 D N 2.442 122.786 120.400 -0.093 0.000 2.378 96 D HA -0.154 nan 4.640 nan 0.000 0.227 96 D C 1.051 177.360 176.300 0.016 0.000 1.012 96 D CA 2.200 56.178 54.000 -0.037 0.000 0.905 96 D CB -0.170 40.562 40.800 -0.114 0.000 0.895 96 D HN 0.142 8.379 8.370 -0.222 0.000 0.532 97 K N -2.279 118.133 120.400 0.021 0.000 8.910 97 K HA -0.518 nan 4.320 nan 0.000 0.484 97 K C 0.370 176.977 176.600 0.011 0.000 0.541 97 K CA 2.891 59.193 56.287 0.025 0.000 1.700 97 K CB -0.512 32.017 32.500 0.048 0.000 1.034 97 K HN 0.292 8.465 8.250 0.020 0.090 1.035 98 E N -3.249 116.961 120.200 0.017 0.000 2.244 98 E HA 0.099 nan 4.350 nan 0.000 0.196 98 E C 0.055 176.657 176.600 0.003 0.000 0.939 98 E CA -0.308 56.098 56.400 0.010 0.000 0.884 98 E CB 1.343 31.053 29.700 0.017 0.000 0.850 98 E HN -0.088 8.269 8.360 0.029 0.021 0.481 99 G N -1.986 106.821 108.800 0.011 0.000 2.598 99 G HA2 -0.094 nan 3.960 nan 0.000 0.221 99 G HA3 -0.094 nan 3.960 nan 0.000 0.221 99 G C -0.570 174.363 174.900 0.055 0.000 1.019 99 G CA -0.165 44.941 45.100 0.011 0.000 0.912 99 G HN 0.038 8.269 8.290 0.022 0.073 0.574 100 N N 1.070 119.819 118.700 0.082 0.000 2.398 100 N HA -0.005 nan 4.740 nan 0.000 0.188 100 N C 1.048 176.653 175.510 0.159 0.000 1.122 100 N CA 1.070 54.182 53.050 0.105 0.000 0.866 100 N CB 0.638 39.178 38.487 0.088 0.000 0.970 100 N HN -0.164 8.270 8.380 0.071 -0.011 0.462 101 G N -0.154 108.823 108.800 0.295 0.000 2.148 101 G HA2 -0.357 nan 3.960 nan 0.000 0.254 101 G HA3 -0.357 nan 3.960 nan 0.000 0.254 101 G C -1.905 173.141 174.900 0.244 0.000 0.981 101 G CA 0.974 46.271 45.100 0.327 0.000 0.670 101 G HN 0.290 9.124 8.290 0.322 -0.351 0.528 102 T N -6.555 108.201 114.554 0.335 0.000 2.889 102 T HA 0.308 nan 4.350 nan 0.000 0.315 102 T C -2.461 172.405 174.700 0.276 0.000 1.291 102 T CA -1.533 60.721 62.100 0.258 0.000 1.028 102 T CB 3.620 72.570 68.868 0.137 0.000 1.235 102 T HN -1.032 7.374 8.240 0.348 0.043 0.491 103 V N 0.395 120.462 119.914 0.255 0.000 2.769 103 V HA 0.547 nan 4.120 nan 0.000 0.312 103 V C -0.479 175.725 176.094 0.183 0.000 1.061 103 V CA -2.441 60.016 62.300 0.262 0.000 0.931 103 V CB 3.604 35.645 31.823 0.362 0.000 1.010 103 V HN 0.393 8.691 8.190 0.229 0.029 0.433 104 M N 5.409 125.135 119.600 0.210 0.000 2.364 104 M HA 0.055 nan 4.480 nan 0.000 0.342 104 M C 1.210 177.522 176.300 0.020 0.000 1.601 104 M CA -1.076 54.298 55.300 0.124 0.000 1.156 104 M CB -1.610 31.088 32.600 0.163 0.000 1.912 104 M HN 0.579 8.937 8.290 0.296 0.110 0.460 105 G N 4.592 113.399 108.800 0.011 0.000 2.545 105 G HA2 -0.389 nan 3.960 nan 0.000 0.217 105 G HA3 -0.389 nan 3.960 nan 0.000 0.217 105 G C 1.142 176.022 174.900 -0.033 0.000 1.218 105 G CA 2.319 47.407 45.100 -0.020 0.000 0.787 105 G HN 0.318 8.628 8.290 0.034 0.000 0.571 106 A N 1.344 124.163 122.820 -0.001 0.000 1.940 106 A HA -0.288 nan 4.320 nan 0.000 0.219 106 A C 1.790 179.393 177.584 0.032 0.000 1.176 106 A CA 2.816 54.862 52.037 0.016 0.000 0.631 106 A CB -0.691 18.322 19.000 0.021 0.000 0.814 106 A HN 0.344 8.500 8.150 0.009 0.000 0.446 107 E N -0.749 119.474 120.200 0.038 0.000 2.107 107 E HA -0.195 nan 4.350 nan 0.000 0.191 107 E C 1.919 178.527 176.600 0.012 0.000 0.982 107 E CA 2.209 58.682 56.400 0.123 0.000 0.809 107 E CB -0.535 29.297 29.700 0.220 0.000 0.756 107 E HN -0.776 7.559 8.360 0.027 0.041 0.459 108 I N -0.890 119.419 120.570 -0.435 0.000 2.361 108 I HA -0.366 nan 4.170 nan 0.000 0.251 108 I C 2.053 177.948 176.117 -0.370 0.000 1.133 108 I CA 2.254 62.939 61.300 -1.025 0.000 1.413 108 I CB -0.656 36.706 38.000 -1.065 0.000 1.073 108 I HN 0.309 8.326 8.210 -0.322 0.000 0.424 109 R N -1.774 118.626 120.500 -0.168 0.000 2.062 109 R HA -0.309 nan 4.340 nan 0.000 0.229 109 R C 2.252 178.539 176.300 -0.022 0.000 1.128 109 R CA 3.848 59.909 56.100 -0.065 0.000 0.960 109 R CB -0.466 29.824 30.300 -0.017 0.000 0.855 109 R HN -0.739 7.332 8.270 -0.150 0.109 0.432 110 H N 0.616 119.677 119.070 -0.016 0.000 2.293 110 H HA -0.238 nan 4.556 nan 0.000 0.300 110 H C 2.667 178.030 175.328 0.058 0.000 1.082 110 H CA 4.187 60.251 56.048 0.026 0.000 1.308 110 H CB 0.595 30.380 29.762 0.039 0.000 1.375 110 H HN -0.147 8.028 8.280 0.140 0.189 0.495 111 V N 0.513 120.540 119.914 0.188 0.000 2.277 111 V HA -0.457 nan 4.120 nan 0.000 0.255 111 V C 2.075 178.215 176.094 0.078 0.000 1.074 111 V CA 5.038 67.449 62.300 0.184 0.000 1.058 111 V CB -0.759 31.312 31.823 0.414 0.000 0.656 111 V HN 0.148 8.503 8.190 0.275 0.000 0.449 112 L N -3.153 118.092 121.223 0.036 0.000 2.083 112 L HA -0.338 nan 4.340 nan 0.000 0.209 112 L C 1.903 178.742 176.870 -0.052 0.000 1.083 112 L CA 3.176 58.016 54.840 -0.001 0.000 0.752 112 L CB -0.772 41.278 42.059 -0.015 0.000 0.899 112 L HN -0.624 7.612 8.230 0.029 0.011 0.433 113 V N -1.488 118.344 119.914 -0.137 0.000 2.453 113 V HA -0.350 nan 4.120 nan 0.000 0.247 113 V C 1.212 177.217 176.094 -0.149 0.000 1.048 113 V CA 3.554 65.743 62.300 -0.186 0.000 1.049 113 V CB -0.825 30.788 31.823 -0.349 0.000 0.672 113 V HN -0.257 7.742 8.190 -0.172 0.087 0.457 114 T N -2.320 112.155 114.554 -0.133 0.000 3.044 114 T HA 0.037 nan 4.350 nan 0.000 0.255 114 T C 0.408 175.113 174.700 0.008 0.000 1.073 114 T CA 1.787 63.863 62.100 -0.041 0.000 1.125 114 T CB 0.483 69.390 68.868 0.065 0.000 0.908 114 T HN -0.181 7.740 8.240 -0.120 0.247 0.480 115 L N 0.768 122.001 121.223 0.015 0.000 2.379 115 L HA 0.177 nan 4.340 nan 0.000 0.269 115 L C 1.325 178.203 176.870 0.014 0.000 1.084 115 L CA -1.006 53.848 54.840 0.022 0.000 0.802 115 L CB 0.607 42.689 42.059 0.038 0.000 1.175 115 L HN -0.242 7.892 8.230 0.016 0.105 0.448 116 G N 1.364 110.172 108.800 0.013 0.000 3.423 116 G HA2 -0.408 nan 3.960 nan 0.000 0.355 116 G HA3 -0.408 nan 3.960 nan 0.000 0.355 116 G C 0.279 175.185 174.900 0.010 0.000 1.761 116 G CA 2.161 47.267 45.100 0.010 0.000 1.950 116 G HN 0.353 8.650 8.290 0.012 0.000 1.079 117 E N 2.443 122.651 120.200 0.013 0.000 2.490 117 E HA 0.143 nan 4.350 nan 0.000 0.232 117 E C -1.306 175.299 176.600 0.009 0.000 1.091 117 E CA -1.453 54.955 56.400 0.013 0.000 1.050 117 E CB -1.021 28.690 29.700 0.019 0.000 1.342 117 E HN -0.241 8.081 8.360 0.017 0.049 0.454 118 K N 1.584 121.985 120.400 0.002 0.000 2.402 118 K HA -0.225 nan 4.320 nan 0.000 0.279 118 K C 0.141 176.734 176.600 -0.011 0.000 1.082 118 K CA 0.543 56.824 56.287 -0.010 0.000 1.080 118 K CB -0.025 32.466 32.500 -0.014 0.000 0.899 118 K HN -0.296 7.918 8.250 0.003 0.038 0.469 119 M N 4.442 124.032 119.600 -0.016 0.000 2.242 119 M HA 0.070 nan 4.480 nan 0.000 0.344 119 M C 0.778 177.063 176.300 -0.024 0.000 1.140 119 M CA -1.900 53.391 55.300 -0.014 0.000 1.160 119 M CB 0.001 32.593 32.600 -0.013 0.000 1.491 119 M HN 0.351 8.630 8.290 -0.020 0.000 0.459 120 T N -0.182 114.363 114.554 -0.015 0.000 2.919 120 T HA 0.066 nan 4.350 nan 0.000 0.302 120 T C 1.531 176.219 174.700 -0.020 0.000 1.031 120 T CA -0.342 61.749 62.100 -0.016 0.000 1.127 120 T CB 0.803 69.668 68.868 -0.006 0.000 0.952 120 T HN -0.020 8.364 8.240 -0.007 -0.149 0.540 121 E N 3.897 124.082 120.200 -0.024 0.000 2.689 121 E HA -0.665 nan 4.350 nan 0.000 0.247 121 E C 1.597 178.192 176.600 -0.008 0.000 1.031 121 E CA 3.361 59.752 56.400 -0.015 0.000 1.400 121 E CB -1.970 27.726 29.700 -0.007 0.000 1.296 121 E HN 0.770 9.109 8.360 -0.034 0.000 0.475 122 E N -1.375 118.823 120.200 -0.003 0.000 2.049 122 E HA -0.289 nan 4.350 nan 0.000 0.198 122 E C 2.667 179.268 176.600 0.002 0.000 1.007 122 E CA 2.710 59.111 56.400 0.001 0.000 0.809 122 E CB -1.024 28.678 29.700 0.004 0.000 0.749 122 E HN 0.511 8.870 8.360 -0.003 0.000 0.450 123 E N -1.332 118.868 120.200 0.000 0.000 2.077 123 E HA -0.281 nan 4.350 nan 0.000 0.193 123 E C 2.679 179.278 176.600 -0.001 0.000 0.989 123 E CA 2.532 58.934 56.400 0.003 0.000 0.800 123 E CB 0.071 29.773 29.700 0.003 0.000 0.746 123 E HN -0.634 7.637 8.360 -0.002 0.088 0.452 124 V N -1.862 118.045 119.914 -0.011 0.000 2.233 124 V HA -0.400 nan 4.120 nan 0.000 0.247 124 V C 1.859 177.945 176.094 -0.014 0.000 1.050 124 V CA 4.154 66.441 62.300 -0.021 0.000 1.010 124 V CB -0.636 31.165 31.823 -0.037 0.000 0.637 124 V HN 0.269 8.451 8.190 -0.014 0.000 0.444 125 E N -0.462 119.734 120.200 -0.006 0.000 2.077 125 E HA -0.392 nan 4.350 nan 0.000 0.193 125 E C 2.011 178.621 176.600 0.016 0.000 0.989 125 E CA 2.893 59.293 56.400 0.001 0.000 0.800 125 E CB -0.456 29.245 29.700 0.002 0.000 0.746 125 E HN 0.021 8.377 8.360 -0.007 0.000 0.452 126 Q N -1.572 118.238 119.800 0.018 0.000 2.135 126 Q HA -0.303 nan 4.340 nan 0.000 0.204 126 Q C 2.325 178.354 176.000 0.049 0.000 0.981 126 Q CA 2.846 58.668 55.803 0.031 0.000 0.856 126 Q CB -0.117 28.635 28.738 0.024 0.000 0.902 126 Q HN -0.490 7.787 8.270 0.011 0.000 0.425 127 L N -2.727 118.514 121.223 0.030 0.000 2.156 127 L HA -0.129 nan 4.340 nan 0.000 0.208 127 L C 0.975 177.870 176.870 0.042 0.000 1.095 127 L CA 2.172 57.025 54.840 0.021 0.000 0.770 127 L CB 0.433 42.492 42.059 -0.000 0.000 0.914 127 L HN -0.481 7.736 8.230 0.016 0.022 0.439 128 V N -7.371 112.577 119.914 0.055 0.000 2.436 128 V HA 0.080 nan 4.120 nan 0.000 0.240 128 V C 0.896 177.116 176.094 0.209 0.000 1.040 128 V CA 0.238 62.587 62.300 0.082 0.000 1.052 128 V CB -0.085 31.726 31.823 -0.021 0.000 0.707 128 V HN -0.856 7.217 8.190 0.034 0.137 0.469 129 A N 1.082 123.963 122.820 0.103 0.000 2.600 129 A HA -0.386 nan 4.320 nan 0.000 0.244 129 A C 0.525 178.045 177.584 -0.107 0.000 1.016 129 A CA 1.585 53.635 52.037 0.022 0.000 0.778 129 A CB -0.694 18.308 19.000 0.002 0.000 0.920 129 A HN 0.059 8.249 8.150 0.066 0.000 0.513 130 G N 3.238 111.952 108.800 -0.143 0.000 2.147 130 G HA2 -0.348 nan 3.960 nan 0.000 0.244 130 G HA3 -0.348 nan 3.960 nan 0.000 0.244 130 G C -0.256 174.376 174.900 -0.447 0.000 1.005 130 G CA 0.749 45.694 45.100 -0.260 0.000 0.713 130 G HN 0.302 8.789 8.290 -0.065 -0.236 0.515 131 H N -2.709 116.364 119.070 0.005 0.000 2.755 131 H HA 0.133 nan 4.556 nan 0.000 0.273 131 H C -0.970 174.369 175.328 0.019 0.000 1.055 131 H CA -0.254 55.802 56.048 0.014 0.000 1.191 131 H CB 0.718 30.491 29.762 0.019 0.000 1.536 131 H HN -0.481 7.709 8.280 -0.052 0.060 0.529 132 E N -1.466 118.773 120.200 0.065 0.000 2.312 132 E HA 0.016 nan 4.350 nan 0.000 0.259 132 E C -0.767 175.845 176.600 0.020 0.000 1.122 132 E CA -0.969 55.458 56.400 0.044 0.000 0.922 132 E CB 1.117 30.834 29.700 0.029 0.000 1.109 132 E HN -0.530 7.853 8.360 0.039 0.000 0.442 133 D N 0.233 120.648 120.400 0.025 0.000 2.541 133 D HA 0.119 nan 4.640 nan 0.000 0.276 133 D C 1.197 177.504 176.300 0.011 0.000 1.190 133 D CA -1.127 52.882 54.000 0.015 0.000 1.095 133 D CB 0.462 41.275 40.800 0.022 0.000 1.173 133 D HN -0.392 8.076 8.370 0.036 -0.076 0.604 134 S N -2.658 113.048 115.700 0.010 0.000 2.382 134 S HA -0.266 nan 4.470 nan 0.000 0.228 134 S C 0.831 175.438 174.600 0.011 0.000 1.027 134 S CA 2.526 60.730 58.200 0.008 0.000 0.991 134 S CB 0.059 63.263 63.200 0.007 0.000 0.823 134 S HN 0.086 8.403 8.310 0.011 0.000 0.469 135 N N 0.158 118.868 118.700 0.016 0.000 2.373 135 N HA 0.077 nan 4.740 nan 0.000 0.181 135 N C -0.220 175.303 175.510 0.022 0.000 1.082 135 N CA 0.331 53.393 53.050 0.019 0.000 0.885 135 N CB 0.975 39.476 38.487 0.023 0.000 0.977 135 N HN -0.536 8.077 8.380 0.018 -0.222 0.462 136 G N -0.913 107.901 108.800 0.024 0.000 2.255 136 G HA2 -0.339 nan 3.960 nan 0.000 0.239 136 G HA3 -0.339 nan 3.960 nan 0.000 0.239 136 G C -1.896 173.028 174.900 0.041 0.000 1.083 136 G CA 0.091 45.207 45.100 0.026 0.000 0.826 136 G HN -0.394 7.912 8.290 0.022 -0.003 0.493 137 C N 0.286 119.616 119.300 0.050 0.000 2.273 137 C HA 0.461 nan 4.460 nan 0.000 0.328 137 C C -0.136 174.906 174.990 0.086 0.000 1.275 137 C CA -0.874 58.188 59.018 0.074 0.000 1.704 137 C CB -0.084 27.698 27.740 0.070 0.000 2.326 137 C HN -0.290 8.276 8.230 0.043 -0.310 0.517 138 I N 5.093 125.733 120.570 0.116 0.000 2.304 138 I HA 0.005 nan 4.170 nan 0.000 0.291 138 I C -1.096 175.117 176.117 0.159 0.000 1.018 138 I CA -0.730 60.650 61.300 0.133 0.000 1.260 138 I CB 0.737 38.817 38.000 0.133 0.000 1.390 138 I HN 0.655 8.846 8.210 0.124 0.094 0.475 139 N N 8.063 126.826 118.700 0.106 0.000 2.406 139 N HA -0.153 nan 4.740 nan 0.000 0.274 139 N C 1.139 176.670 175.510 0.034 0.000 1.249 139 N CA 0.471 53.545 53.050 0.039 0.000 0.951 139 N CB 0.429 38.904 38.487 -0.021 0.000 1.241 139 N HN 0.291 8.726 8.380 0.092 0.000 0.485 140 Y N 4.588 124.948 120.300 0.100 0.000 2.181 140 Y HA -0.391 nan 4.550 nan 0.000 0.288 140 Y C 1.374 177.338 175.900 0.106 0.000 1.146 140 Y CA 2.851 61.016 58.100 0.107 0.000 1.164 140 Y CB -0.760 37.771 38.460 0.117 0.000 0.982 140 Y HN -0.073 8.348 8.280 0.235 0.000 0.515 141 E N -0.973 118.840 120.200 -0.646 0.000 2.169 141 E HA -0.421 nan 4.350 nan 0.000 0.202 141 E C 2.266 178.919 176.600 0.089 0.000 1.016 141 E CA 2.888 59.137 56.400 -0.251 0.000 0.817 141 E CB -1.133 28.410 29.700 -0.262 0.000 0.736 141 E HN 0.258 7.858 8.360 -1.267 0.000 0.462 142 E N -2.189 118.022 120.200 0.019 0.000 2.102 142 E HA -0.026 nan 4.350 nan 0.000 0.190 142 E C 2.224 178.861 176.600 0.062 0.000 0.971 142 E CA 0.749 57.186 56.400 0.061 0.000 0.821 142 E CB 0.121 29.843 29.700 0.036 0.000 0.777 142 E HN -0.200 8.447 8.360 -0.061 -0.323 0.460 143 L N 0.939 122.196 121.223 0.057 0.000 2.137 143 L HA -0.387 nan 4.340 nan 0.000 0.213 143 L C 2.111 179.020 176.870 0.065 0.000 1.085 143 L CA 3.173 58.026 54.840 0.022 0.000 0.760 143 L CB -0.266 41.847 42.059 0.091 0.000 0.893 143 L HN -0.089 8.127 8.230 0.067 0.054 0.434 144 V N -1.023 118.983 119.914 0.152 0.000 2.261 144 V HA -0.522 nan 4.120 nan 0.000 0.246 144 V C 2.192 178.372 176.094 0.143 0.000 1.047 144 V CA 4.777 67.189 62.300 0.187 0.000 1.015 144 V CB -0.888 31.086 31.823 0.251 0.000 0.642 144 V HN 0.603 8.857 8.190 0.172 0.039 0.446 145 R N -1.559 119.043 120.500 0.169 0.000 2.115 145 R HA -0.268 nan 4.340 nan 0.000 0.230 145 R C 2.393 178.701 176.300 0.013 0.000 1.111 145 R CA 2.880 59.036 56.100 0.093 0.000 0.976 145 R CB -0.181 30.145 30.300 0.043 0.000 0.870 145 R HN -0.482 7.798 8.270 0.183 0.100 0.445 146 M N -0.317 119.279 119.600 -0.006 0.000 2.065 146 M HA -0.294 nan 4.480 nan 0.000 0.259 146 M C 2.428 178.694 176.300 -0.057 0.000 1.069 146 M CA 3.160 58.430 55.300 -0.050 0.000 1.110 146 M CB -0.328 32.195 32.600 -0.128 0.000 1.328 146 M HN -0.223 8.073 8.290 0.011 0.000 0.405 147 V N -4.239 115.641 119.914 -0.058 0.000 2.427 147 V HA -0.207 nan 4.120 nan 0.000 0.248 147 V C 1.712 177.737 176.094 -0.114 0.000 1.051 147 V CA 2.523 64.778 62.300 -0.076 0.000 1.048 147 V CB -0.647 31.138 31.823 -0.063 0.000 0.666 147 V HN -0.298 7.867 8.190 -0.041 0.000 0.456 148 L N -2.735 118.414 121.223 -0.122 0.000 2.478 148 L HA -0.013 nan 4.340 nan 0.000 0.223 148 L C 0.471 177.296 176.870 -0.074 0.000 1.140 148 L CA 1.132 55.886 54.840 -0.143 0.000 0.842 148 L CB -0.090 41.899 42.059 -0.117 0.000 0.953 148 L HN -0.091 8.029 8.230 -0.079 0.062 0.452 149 S N -0.757 114.914 115.700 -0.048 0.000 2.737 149 S HA 0.128 nan 4.470 nan 0.000 0.269 149 S C -1.216 173.370 174.600 -0.023 0.000 1.150 149 S CA -0.120 58.062 58.200 -0.031 0.000 1.077 149 S CB 1.271 64.457 63.200 -0.024 0.000 1.075 149 S HN -0.548 7.691 8.310 -0.047 0.044 0.476 150 G N 0.000 108.789 108.800 -0.018 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 nan 3.960 nan 0.000 0.244 150 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 150 G HN 0.000 8.278 8.290 -0.019 0.000 0.925