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 3epu_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRADRLLRQF SLKLNTDSIV FDENRLCSFI IDNRYRILLT STNSEYIMIY DATA SEQUENCE GFCGKPPDNN NLAFEFLNAN LWFAENNGPH LCYDNNSQSL LLALNFSLNE DATA SEQUENCE SSVEKLECEI EVVIRSMENL YHILQDKGIT LDT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.004 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 4 R N 1.767 122.264 120.500 -0.006 0.000 2.127 4 R HA -0.078 4.248 4.340 -0.023 0.000 0.238 4 R C 1.998 178.292 176.300 -0.011 0.000 1.134 4 R CA 1.997 58.092 56.100 -0.008 0.000 0.975 4 R CB -0.556 29.738 30.300 -0.010 0.000 0.865 4 R HN 0.831 nan 8.270 nan 0.000 0.447 5 A N 0.555 123.367 122.820 -0.013 0.000 1.898 5 A HA -0.114 4.192 4.320 -0.023 0.000 0.214 5 A C 1.697 179.272 177.584 -0.014 0.000 1.183 5 A CA 1.492 53.518 52.037 -0.018 0.000 0.622 5 A CB -0.337 18.651 19.000 -0.020 0.000 0.824 5 A HN 0.369 nan 8.150 nan 0.000 0.444 6 D N -0.690 119.705 120.400 -0.008 0.000 2.178 6 D HA -0.162 4.464 4.640 -0.023 0.000 0.201 6 D C 2.135 178.434 176.300 -0.001 0.000 0.980 6 D CA 1.420 55.418 54.000 -0.003 0.000 0.842 6 D CB -0.133 40.668 40.800 0.002 0.000 0.948 6 D HN 0.565 nan 8.370 nan 0.000 0.472 7 R N 0.624 121.123 120.500 -0.001 0.000 2.073 7 R HA -0.117 4.209 4.340 -0.023 0.000 0.229 7 R C 2.338 178.642 176.300 0.006 0.000 1.120 7 R CA 0.688 56.790 56.100 0.002 0.000 0.967 7 R CB -0.341 29.960 30.300 0.002 0.000 0.862 7 R HN 0.045 nan 8.270 nan 0.000 0.436 8 L N 1.128 122.352 121.223 0.001 0.000 2.027 8 L HA -0.071 4.255 4.340 -0.023 0.000 0.206 8 L C 2.092 178.979 176.870 0.028 0.000 1.074 8 L CA 1.620 56.464 54.840 0.007 0.000 0.745 8 L CB -0.408 41.641 42.059 -0.017 0.000 0.898 8 L HN 0.263 nan 8.230 nan 0.000 0.433 9 L N -1.098 120.128 121.223 0.005 0.000 2.046 9 L HA -0.184 4.143 4.340 -0.023 0.000 0.208 9 L C 2.793 179.661 176.870 -0.004 0.000 1.077 9 L CA 0.862 55.708 54.840 0.010 0.000 0.747 9 L CB -0.657 41.387 42.059 -0.024 0.000 0.896 9 L HN 0.219 nan 8.230 nan 0.000 0.432 10 R N 0.160 120.651 120.500 -0.014 0.000 2.081 10 R HA -0.161 4.165 4.340 -0.023 0.000 0.235 10 R C 2.207 178.491 176.300 -0.026 0.000 1.131 10 R CA 1.394 57.477 56.100 -0.028 0.000 0.960 10 R CB -0.588 29.710 30.300 -0.003 0.000 0.856 10 R HN 0.527 nan 8.270 nan 0.000 0.436 11 Q N -0.851 118.953 119.800 0.007 0.000 2.084 11 Q HA -0.149 4.177 4.340 -0.023 0.000 0.202 11 Q C 1.879 177.886 176.000 0.012 0.000 0.978 11 Q CA 1.447 57.258 55.803 0.014 0.000 0.844 11 Q CB -0.192 28.566 28.738 0.033 0.000 0.898 11 Q HN 0.208 nan 8.270 nan 0.000 0.426 12 F N 0.810 120.702 119.950 -0.097 0.000 2.146 12 F HA -0.166 4.346 4.527 -0.025 0.000 0.298 12 F C 2.218 177.918 175.800 -0.167 0.000 1.096 12 F CA 1.361 59.294 58.000 -0.111 0.000 1.275 12 F CB -0.178 38.755 39.000 -0.111 0.000 1.008 12 F HN -0.094 nan 8.300 nan 0.000 0.480 13 S N 0.881 116.385 115.700 -0.326 0.000 2.359 13 S HA -0.197 4.259 4.470 -0.023 0.000 0.224 13 S C 1.876 176.301 174.600 -0.293 0.000 1.035 13 S CA 1.550 59.379 58.200 -0.618 0.000 1.018 13 S CB -0.624 62.054 63.200 -0.870 0.000 0.876 13 S HN 0.228 nan 8.310 nan 0.000 0.448 14 L N 1.827 122.960 121.223 -0.151 0.000 2.046 14 L HA -0.016 4.310 4.340 -0.023 0.000 0.208 14 L C 2.332 179.146 176.870 -0.095 0.000 1.077 14 L CA 1.637 56.447 54.840 -0.050 0.000 0.747 14 L CB -1.036 41.009 42.059 -0.024 0.000 0.896 14 L HN 0.301 nan 8.230 nan 0.000 0.432 15 K N -0.184 120.109 120.400 -0.177 0.000 2.103 15 K HA -0.168 4.138 4.320 -0.023 0.000 0.207 15 K C 2.118 178.569 176.600 -0.249 0.000 1.048 15 K CA 1.291 57.458 56.287 -0.201 0.000 0.930 15 K CB -0.195 32.172 32.500 -0.222 0.000 0.716 15 K HN 0.232 nan 8.250 nan 0.000 0.444 16 L N 0.965 121.962 121.223 -0.377 0.000 2.017 16 L HA -0.215 4.111 4.340 -0.023 0.000 0.208 16 L C 2.170 179.003 176.870 -0.062 0.000 1.073 16 L CA 1.216 55.900 54.840 -0.260 0.000 0.745 16 L CB -0.629 41.270 42.059 -0.267 0.000 0.894 16 L HN 0.298 nan 8.230 nan 0.000 0.432 17 N N -0.619 118.091 118.700 0.016 0.000 2.084 17 N HA -0.172 4.554 4.740 -0.023 0.000 0.190 17 N C 1.831 177.340 175.510 -0.001 0.000 1.030 17 N CA 1.786 54.862 53.050 0.043 0.000 0.849 17 N CB -0.669 37.868 38.487 0.083 0.000 1.012 17 N HN 0.202 nan 8.380 nan 0.000 0.423 18 T N 1.439 115.980 114.554 -0.021 0.000 2.721 18 T HA -0.142 4.194 4.350 -0.023 0.000 0.268 18 T C 0.565 175.248 174.700 -0.028 0.000 1.038 18 T CA 1.353 63.437 62.100 -0.027 0.000 1.145 18 T CB -0.241 68.603 68.868 -0.039 0.000 0.858 18 T HN 0.243 nan 8.240 nan 0.000 0.459 19 D N 0.719 121.095 120.400 -0.040 0.000 2.325 19 D HA 0.181 4.807 4.640 -0.023 0.000 0.234 19 D C 0.654 176.945 176.300 -0.016 0.000 1.122 19 D CA 0.142 54.124 54.000 -0.030 0.000 0.850 19 D CB -0.053 40.722 40.800 -0.042 0.000 0.921 19 D HN 0.212 nan 8.370 nan 0.000 0.513 20 S N -0.322 115.371 115.700 -0.012 0.000 3.561 20 S HA -0.219 4.238 4.470 -0.023 0.000 0.318 20 S C 0.376 174.976 174.600 0.001 0.000 1.181 20 S CA 0.241 58.437 58.200 -0.006 0.000 0.916 20 S CB -1.883 61.314 63.200 -0.006 0.000 0.966 20 S HN 0.392 nan 8.310 nan 0.000 0.550 21 I N 1.174 121.749 120.570 0.009 0.000 2.354 21 I HA 0.390 4.546 4.170 -0.023 0.000 0.292 21 I C 0.444 176.596 176.117 0.059 0.000 0.989 21 I CA -0.873 60.444 61.300 0.028 0.000 1.188 21 I CB 1.546 39.562 38.000 0.026 0.000 1.342 21 I HN -0.039 nan 8.210 nan 0.000 0.457 22 V N 6.745 126.677 119.914 0.029 0.000 2.649 22 V HA 0.315 4.421 4.120 -0.023 0.000 0.292 22 V C -0.127 176.003 176.094 0.061 0.000 1.055 22 V CA -0.223 62.062 62.300 -0.025 0.000 1.023 22 V CB 0.848 32.627 31.823 -0.073 0.000 0.992 22 V HN 0.568 nan 8.190 nan 0.000 0.480 23 F N 0.964 120.910 119.950 -0.008 0.000 2.631 23 F HA 0.780 5.289 4.527 -0.029 0.000 0.328 23 F C -0.591 175.216 175.800 0.012 0.000 1.067 23 F CA -1.367 56.639 58.000 0.009 0.000 0.969 23 F CB 1.409 40.419 39.000 0.017 0.000 1.332 23 F HN 0.296 nan 8.300 nan 0.000 0.490 24 D N 1.316 121.871 120.400 0.258 0.000 2.408 24 D HA 0.230 4.856 4.640 -0.023 0.000 0.243 24 D C -0.944 175.530 176.300 0.291 0.000 1.075 24 D CA -0.209 53.887 54.000 0.160 0.000 0.832 24 D CB 1.876 42.732 40.800 0.093 0.000 1.162 24 D HN 0.817 nan 8.370 nan 0.000 0.515 25 E N 1.269 121.640 120.200 0.284 0.000 2.221 25 E HA 0.628 4.965 4.350 -0.023 0.000 0.268 25 E C -0.744 175.934 176.600 0.130 0.000 0.933 25 E CA -1.023 55.524 56.400 0.246 0.000 0.809 25 E CB 2.135 32.040 29.700 0.342 0.000 1.190 25 E HN 0.014 nan 8.360 nan 0.000 0.406 26 N N 1.355 120.116 118.700 0.103 0.000 2.455 26 N HA 0.205 4.931 4.740 -0.023 0.000 0.285 26 N C -1.920 173.633 175.510 0.072 0.000 1.080 26 N CA -0.583 52.515 53.050 0.080 0.000 0.932 26 N CB 2.072 40.606 38.487 0.079 0.000 1.610 26 N HN 0.612 nan 8.380 nan 0.000 0.493 27 R N 3.722 124.263 120.500 0.068 0.000 2.393 27 R HA 0.603 4.929 4.340 -0.023 0.000 0.310 27 R C -0.789 175.557 176.300 0.077 0.000 0.968 27 R CA -0.482 55.656 56.100 0.063 0.000 0.867 27 R CB 0.770 31.103 30.300 0.055 0.000 1.124 27 R HN 0.497 nan 8.270 nan 0.000 0.450 28 L N 3.680 124.946 121.223 0.073 0.000 2.346 28 L HA 0.598 4.924 4.340 -0.023 0.000 0.274 28 L C -0.847 176.077 176.870 0.090 0.000 1.007 28 L CA -1.151 53.742 54.840 0.087 0.000 0.818 28 L CB 2.088 44.190 42.059 0.071 0.000 1.284 28 L HN 0.682 nan 8.230 nan 0.000 0.424 29 C N 2.326 121.699 119.300 0.122 0.000 2.620 29 C HA 0.654 5.100 4.460 -0.023 0.000 0.356 29 C C -0.083 175.036 174.990 0.215 0.000 1.082 29 C CA -0.398 58.717 59.018 0.161 0.000 1.293 29 C CB 0.590 28.434 27.740 0.173 0.000 1.836 29 C HN 0.910 nan 8.230 nan 0.000 0.453 30 S N 4.610 120.417 115.700 0.179 0.000 2.532 30 S HA 0.983 5.440 4.470 -0.023 0.000 0.301 30 S C -0.826 173.911 174.600 0.228 0.000 1.083 30 S CA -0.532 57.721 58.200 0.089 0.000 1.025 30 S CB 1.663 64.837 63.200 -0.044 0.000 1.056 30 S HN 1.387 nan 8.310 nan 0.000 0.494 31 F N -1.413 118.551 119.950 0.023 0.000 2.773 31 F HA 0.713 5.229 4.527 -0.019 0.000 0.314 31 F C -1.864 173.965 175.800 0.048 0.000 1.160 31 F CA -1.552 56.463 58.000 0.025 0.000 0.920 31 F CB 0.855 39.871 39.000 0.026 0.000 1.323 31 F HN 0.514 nan 8.300 nan 0.000 0.457 32 I N 3.492 124.188 120.570 0.211 0.000 2.406 32 I HA 0.413 4.569 4.170 -0.023 0.000 0.290 32 I C -0.857 175.419 176.117 0.265 0.000 0.999 32 I CA -0.881 60.507 61.300 0.147 0.000 1.124 32 I CB 1.735 39.784 38.000 0.082 0.000 1.289 32 I HN 0.391 nan 8.210 nan 0.000 0.441 33 I N 4.813 125.562 120.570 0.299 0.000 2.437 33 I HA 0.200 4.356 4.170 -0.023 0.000 0.298 33 I C 0.420 176.725 176.117 0.313 0.000 0.984 33 I CA -0.070 61.427 61.300 0.328 0.000 1.214 33 I CB 1.247 39.463 38.000 0.360 0.000 1.365 33 I HN 0.659 nan 8.210 nan 0.000 0.469 34 D N 4.000 124.537 120.400 0.228 0.000 2.792 34 D HA -0.276 4.350 4.640 -0.023 0.000 0.231 34 D C 0.847 177.185 176.300 0.064 0.000 1.160 34 D CA 1.228 55.325 54.000 0.160 0.000 0.697 34 D CB -1.131 39.813 40.800 0.241 0.000 1.070 34 D HN 0.868 nan 8.370 nan 0.000 0.426 35 N N -1.218 117.516 118.700 0.056 0.000 2.681 35 N HA -0.315 4.411 4.740 -0.023 0.000 0.250 35 N C 0.786 176.256 175.510 -0.067 0.000 1.133 35 N CA 2.066 55.118 53.050 0.004 0.000 0.732 35 N CB -0.451 38.033 38.487 -0.004 0.000 1.107 35 N HN 0.689 nan 8.380 nan 0.000 0.559 36 R N -1.808 118.615 120.500 -0.129 0.000 2.663 36 R HA 0.159 4.485 4.340 -0.023 0.000 0.199 36 R C -0.651 175.426 176.300 -0.373 0.000 0.870 36 R CA 0.072 55.961 56.100 -0.351 0.000 1.040 36 R CB 0.447 30.392 30.300 -0.592 0.000 1.524 36 R HN 0.183 nan 8.270 nan 0.000 0.643 37 Y N 1.606 121.978 120.300 0.119 0.000 2.417 37 Y HA 0.429 4.964 4.550 -0.026 0.000 0.336 37 Y C -0.313 175.610 175.900 0.039 0.000 0.961 37 Y CA -0.981 57.188 58.100 0.115 0.000 1.215 37 Y CB 1.157 39.673 38.460 0.094 0.000 1.120 37 Y HN -0.129 nan 8.280 nan 0.000 0.499 38 R N 3.630 124.222 120.500 0.153 0.000 2.347 38 R HA 0.409 4.735 4.340 -0.023 0.000 0.304 38 R C -1.239 175.074 176.300 0.021 0.000 1.072 38 R CA 0.109 56.233 56.100 0.040 0.000 0.980 38 R CB 0.061 30.387 30.300 0.043 0.000 0.986 38 R HN 0.579 nan 8.270 nan 0.000 0.448 39 I N 5.723 126.143 120.570 -0.250 0.000 2.509 39 I HA 0.355 4.512 4.170 -0.023 0.000 0.293 39 I C -1.127 174.795 176.117 -0.325 0.000 1.020 39 I CA -1.051 60.041 61.300 -0.347 0.000 1.088 39 I CB 1.545 39.094 38.000 -0.751 0.000 1.267 39 I HN 0.534 nan 8.210 nan 0.000 0.430 40 L N 6.992 128.232 121.223 0.029 0.000 2.376 40 L HA 0.564 4.890 4.340 -0.023 0.000 0.275 40 L C -1.435 175.544 176.870 0.181 0.000 0.987 40 L CA -0.397 54.528 54.840 0.142 0.000 0.828 40 L CB 1.481 43.767 42.059 0.378 0.000 1.249 40 L HN 0.287 nan 8.230 nan 0.000 0.409 41 L N 4.444 125.758 121.223 0.152 0.000 2.275 41 L HA 0.694 5.020 4.340 -0.023 0.000 0.288 41 L C 0.354 177.322 176.870 0.163 0.000 1.046 41 L CA 0.023 54.946 54.840 0.138 0.000 0.805 41 L CB 1.506 43.654 42.059 0.148 0.000 1.193 41 L HN 0.809 nan 8.230 nan 0.000 0.426 42 T N -0.708 113.946 114.554 0.166 0.000 2.887 42 T HA 0.712 5.048 4.350 -0.023 0.000 0.288 42 T C -0.302 174.474 174.700 0.127 0.000 1.021 42 T CA -0.791 61.414 62.100 0.175 0.000 1.000 42 T CB 1.715 70.745 68.868 0.269 0.000 1.034 42 T HN 0.420 nan 8.240 nan 0.000 0.467 43 S N 1.236 116.992 115.700 0.094 0.000 2.746 43 S HA 0.433 4.890 4.470 -0.023 0.000 0.273 43 S C 0.765 175.376 174.600 0.018 0.000 1.172 43 S CA -0.095 58.131 58.200 0.043 0.000 1.116 43 S CB 0.580 63.805 63.200 0.042 0.000 1.057 43 S HN 1.082 nan 8.310 nan 0.000 0.483 44 T N 0.791 115.329 114.554 -0.028 0.000 3.040 44 T HA 0.291 4.627 4.350 -0.023 0.000 0.250 44 T C 0.343 174.981 174.700 -0.103 0.000 1.058 44 T CA 0.161 62.245 62.100 -0.027 0.000 0.988 44 T CB -0.385 68.493 68.868 0.017 0.000 0.993 44 T HN 0.717 nan 8.240 nan 0.000 0.519 45 N N 0.021 118.593 118.700 -0.213 0.000 3.116 45 N HA 0.236 4.962 4.740 -0.023 0.000 0.244 45 N C 0.297 175.677 175.510 -0.217 0.000 1.485 45 N CA -0.176 52.746 53.050 -0.214 0.000 0.884 45 N CB 0.922 39.239 38.487 -0.283 0.000 1.415 45 N HN -0.017 nan 8.380 nan 0.000 0.524 46 S N -1.827 113.786 115.700 -0.145 0.000 2.660 46 S HA 0.094 4.551 4.470 -0.023 0.000 0.223 46 S C 0.528 175.074 174.600 -0.090 0.000 0.963 46 S CA 0.421 58.566 58.200 -0.091 0.000 0.932 46 S CB -0.472 62.698 63.200 -0.051 0.000 0.775 46 S HN 0.607 nan 8.310 nan 0.000 0.531 47 E N -0.156 119.948 120.200 -0.161 0.000 2.244 47 E HA 0.200 4.536 4.350 -0.023 0.000 0.196 47 E C -0.283 176.329 176.600 0.020 0.000 0.939 47 E CA 0.239 56.600 56.400 -0.065 0.000 0.884 47 E CB 0.504 30.195 29.700 -0.014 0.000 0.850 47 E HN 0.844 nan 8.360 nan 0.000 0.481 48 Y N -1.782 118.520 120.300 0.003 0.000 2.625 48 Y HA 0.596 5.129 4.550 -0.029 0.000 0.338 48 Y C -1.065 174.876 175.900 0.068 0.000 1.123 48 Y CA -1.360 56.750 58.100 0.017 0.000 1.046 48 Y CB 0.840 39.290 38.460 -0.017 0.000 1.299 48 Y HN -0.294 nan 8.280 nan 0.000 0.464 49 I N 3.267 124.062 120.570 0.374 0.000 2.603 49 I HA 0.382 4.538 4.170 -0.023 0.000 0.300 49 I C -0.730 175.543 176.117 0.260 0.000 1.017 49 I CA -1.174 60.294 61.300 0.280 0.000 1.098 49 I CB 1.860 40.006 38.000 0.243 0.000 1.279 49 I HN 0.513 nan 8.210 nan 0.000 0.437 50 M N 6.066 125.733 119.600 0.113 0.000 2.300 50 M HA 0.490 4.957 4.480 -0.023 0.000 0.348 50 M C -0.571 175.548 176.300 -0.302 0.000 1.151 50 M CA -0.434 54.763 55.300 -0.173 0.000 1.046 50 M CB 1.282 33.673 32.600 -0.348 0.000 1.647 50 M HN 0.312 nan 8.290 nan 0.000 0.451 51 I N 3.739 124.080 120.570 -0.382 0.000 2.330 51 I HA 0.291 4.447 4.170 -0.023 0.000 0.289 51 I C -1.247 174.602 176.117 -0.446 0.000 1.001 51 I CA -0.625 60.499 61.300 -0.293 0.000 1.193 51 I CB 0.775 38.686 38.000 -0.148 0.000 1.345 51 I HN 0.465 nan 8.210 nan 0.000 0.461 52 Y N 3.834 124.108 120.300 -0.044 0.000 2.328 52 Y HA 0.547 5.103 4.550 0.011 0.000 0.337 52 Y C 0.786 176.623 175.900 -0.104 0.000 0.966 52 Y CA -1.023 56.997 58.100 -0.133 0.000 1.136 52 Y CB 1.983 40.331 38.460 -0.187 0.000 1.170 52 Y HN 0.575 nan 8.280 nan 0.000 0.470 53 G N 3.679 112.466 108.800 -0.022 0.000 2.404 53 G HA2 0.379 4.325 3.960 -0.023 0.000 0.316 53 G HA3 0.379 4.325 3.960 -0.023 0.000 0.316 53 G C -0.995 173.876 174.900 -0.049 0.000 1.074 53 G CA -0.381 44.716 45.100 -0.006 0.000 0.989 53 G HN 0.500 nan 8.290 nan 0.000 0.430 54 F N 2.234 122.181 119.950 -0.005 0.000 2.462 54 F HA 0.160 4.655 4.527 -0.052 0.000 0.360 54 F C 1.674 177.493 175.800 0.033 0.000 1.134 54 F CA -0.544 57.449 58.000 -0.011 0.000 1.148 54 F CB 0.709 39.690 39.000 -0.030 0.000 1.147 54 F HN 0.423 nan 8.300 nan 0.000 0.550 55 C N 1.884 121.246 119.300 0.104 0.000 2.492 55 C HA 0.469 4.915 4.460 -0.023 0.000 0.279 55 C C 1.266 176.407 174.990 0.253 0.000 1.335 55 C CA 0.672 59.785 59.018 0.158 0.000 1.734 55 C CB -1.182 26.557 27.740 -0.003 0.000 2.027 55 C HN 1.066 nan 8.230 nan 0.000 0.496 56 G N -0.348 108.549 108.800 0.162 0.000 2.339 56 G HA2 0.147 4.093 3.960 -0.023 0.000 0.381 56 G HA3 0.147 4.093 3.960 -0.023 0.000 0.381 56 G C -1.613 173.353 174.900 0.109 0.000 1.400 56 G CA -1.061 44.121 45.100 0.137 0.000 1.002 56 G HN 0.233 nan 8.290 nan 0.000 0.633 57 K N 1.803 122.265 120.400 0.103 0.000 2.416 57 K HA 0.438 4.744 4.320 -0.023 0.000 0.283 57 K C -2.001 174.685 176.600 0.144 0.000 1.037 57 K CA -0.778 55.584 56.287 0.125 0.000 0.995 57 K CB 0.976 33.537 32.500 0.102 0.000 0.938 57 K HN 0.349 nan 8.250 nan 0.000 0.475 58 P HA 0.256 nan 4.420 nan 0.000 0.284 58 P C -2.624 174.779 177.300 0.171 0.000 1.258 58 P CA -2.161 61.070 63.100 0.218 0.000 0.824 58 P CB 0.297 32.190 31.700 0.322 0.000 1.038 59 P HA 0.018 nan 4.420 nan 0.000 0.261 59 P C -0.407 176.937 177.300 0.075 0.000 1.183 59 P CA 0.688 63.843 63.100 0.092 0.000 0.761 59 P CB -0.056 31.687 31.700 0.072 0.000 0.785 60 D N 2.967 123.396 120.400 0.050 0.000 2.367 60 D HA 0.077 4.703 4.640 -0.023 0.000 0.255 60 D C 0.119 176.421 176.300 0.004 0.000 1.300 60 D CA 0.769 54.781 54.000 0.020 0.000 0.959 60 D CB -0.609 40.204 40.800 0.022 0.000 1.064 60 D HN 0.219 nan 8.370 nan 0.000 0.509 61 N N 1.938 120.631 118.700 -0.011 0.000 2.594 61 N HA 0.025 4.752 4.740 -0.023 0.000 0.280 61 N C 0.478 175.961 175.510 -0.044 0.000 1.156 61 N CA -0.475 52.561 53.050 -0.022 0.000 0.831 61 N CB 0.804 39.275 38.487 -0.026 0.000 1.379 61 N HN -0.108 nan 8.380 nan 0.000 0.536 62 N N 2.539 121.223 118.700 -0.027 0.000 2.272 62 N HA -0.073 4.653 4.740 -0.023 0.000 0.185 62 N C 0.813 176.350 175.510 0.045 0.000 1.014 62 N CA 1.333 54.370 53.050 -0.022 0.000 0.870 62 N CB 0.173 38.673 38.487 0.021 0.000 0.975 62 N HN 0.495 nan 8.380 nan 0.000 0.433 63 N N 0.018 118.752 118.700 0.057 0.000 2.207 63 N HA -0.072 4.655 4.740 -0.023 0.000 0.182 63 N C 1.642 177.151 175.510 -0.001 0.000 1.020 63 N CA 0.359 53.469 53.050 0.101 0.000 0.858 63 N CB -0.407 38.103 38.487 0.038 0.000 0.991 63 N HN 0.247 nan 8.380 nan 0.000 0.427 64 L N 1.397 122.544 121.223 -0.126 0.000 2.079 64 L HA -0.098 4.229 4.340 -0.023 0.000 0.210 64 L C 2.096 178.602 176.870 -0.607 0.000 1.081 64 L CA 1.452 56.089 54.840 -0.338 0.000 0.752 64 L CB -0.481 41.388 42.059 -0.316 0.000 0.896 64 L HN 0.103 nan 8.230 nan 0.000 0.433 65 A N -0.987 121.620 122.820 -0.355 0.000 1.933 65 A HA -0.227 4.079 4.320 -0.023 0.000 0.218 65 A C 2.043 179.523 177.584 -0.173 0.000 1.175 65 A CA 1.805 53.712 52.037 -0.216 0.000 0.628 65 A CB -1.058 17.845 19.000 -0.163 0.000 0.814 65 A HN 0.472 nan 8.150 nan 0.000 0.444 66 F N -0.188 119.698 119.950 -0.107 0.000 2.269 66 F HA -0.084 4.432 4.527 -0.019 0.000 0.301 66 F C 2.291 178.050 175.800 -0.067 0.000 1.082 66 F CA 1.655 59.620 58.000 -0.057 0.000 1.360 66 F CB -0.196 38.772 39.000 -0.053 0.000 1.041 66 F HN 0.362 nan 8.300 nan 0.000 0.512 67 E N -0.426 119.767 120.200 -0.012 0.000 2.158 67 E HA -0.126 4.210 4.350 -0.023 0.000 0.191 67 E C 1.979 178.596 176.600 0.029 0.000 0.982 67 E CA 1.019 57.388 56.400 -0.052 0.000 0.823 67 E CB -0.325 29.279 29.700 -0.160 0.000 0.766 67 E HN 0.227 nan 8.360 nan 0.000 0.468 68 F N 0.578 120.565 119.950 0.062 0.000 2.102 68 F HA -0.102 4.414 4.527 -0.019 0.000 0.298 68 F C 2.055 177.909 175.800 0.090 0.000 1.105 68 F CA 0.904 58.948 58.000 0.074 0.000 1.239 68 F CB -0.888 38.143 39.000 0.053 0.000 0.991 68 F HN 0.075 nan 8.300 nan 0.000 0.474 69 L N -0.260 121.108 121.223 0.242 0.000 2.046 69 L HA -0.254 4.072 4.340 -0.023 0.000 0.208 69 L C 2.263 179.235 176.870 0.171 0.000 1.077 69 L CA 1.695 56.640 54.840 0.175 0.000 0.747 69 L CB -0.700 41.429 42.059 0.116 0.000 0.896 69 L HN 0.185 nan 8.230 nan 0.000 0.432 70 N N 0.191 118.989 118.700 0.162 0.000 2.205 70 N HA -0.191 4.535 4.740 -0.023 0.000 0.186 70 N C 1.698 177.275 175.510 0.112 0.000 1.015 70 N CA 1.361 54.485 53.050 0.123 0.000 0.862 70 N CB -0.009 38.534 38.487 0.092 0.000 0.986 70 N HN 0.298 nan 8.380 nan 0.000 0.429 71 A N 0.085 122.984 122.820 0.132 0.000 2.067 71 A HA -0.071 4.235 4.320 -0.023 0.000 0.219 71 A C 1.912 179.580 177.584 0.139 0.000 1.158 71 A CA 0.953 53.041 52.037 0.084 0.000 0.661 71 A CB -0.536 18.524 19.000 0.100 0.000 0.801 71 A HN 0.387 nan 8.150 nan 0.000 0.452 72 N N 0.178 119.022 118.700 0.239 0.000 2.348 72 N HA -0.110 4.617 4.740 -0.023 0.000 0.185 72 N C 1.526 177.135 175.510 0.164 0.000 1.019 72 N CA 1.023 54.232 53.050 0.265 0.000 0.880 72 N CB -0.333 38.262 38.487 0.179 0.000 0.965 72 N HN 0.557 nan 8.380 nan 0.000 0.437 73 L N -1.235 120.063 121.223 0.125 0.000 2.046 73 L HA -0.161 4.165 4.340 -0.023 0.000 0.208 73 L C 2.322 179.251 176.870 0.098 0.000 1.077 73 L CA 1.209 56.103 54.840 0.091 0.000 0.747 73 L CB -0.404 41.705 42.059 0.083 0.000 0.896 73 L HN 0.272 nan 8.230 nan 0.000 0.432 74 W N 0.121 121.360 121.300 -0.101 0.000 2.409 74 W HA -0.168 4.476 4.660 -0.025 0.000 0.299 74 W C 2.238 178.682 176.519 -0.125 0.000 1.203 74 W CA 1.057 58.306 57.345 -0.161 0.000 1.298 74 W CB -0.166 29.123 29.460 -0.285 0.000 1.127 74 W HN -0.042 nan 8.180 nan 0.000 0.528 75 F N 0.739 120.806 119.950 0.196 0.000 2.171 75 F HA -0.120 4.396 4.527 -0.019 0.000 0.300 75 F C 2.523 178.228 175.800 -0.158 0.000 1.090 75 F CA 1.730 59.726 58.000 -0.007 0.000 1.293 75 F CB -1.545 37.497 39.000 0.070 0.000 1.013 75 F HN -0.021 nan 8.300 nan 0.000 0.486 76 A N -0.353 122.503 122.820 0.059 0.000 1.877 76 A HA -0.232 4.074 4.320 -0.023 0.000 0.216 76 A C 2.167 179.697 177.584 -0.091 0.000 1.186 76 A CA 1.790 53.801 52.037 -0.043 0.000 0.620 76 A CB -0.925 18.052 19.000 -0.038 0.000 0.822 76 A HN 0.393 nan 8.150 nan 0.000 0.443 77 E N 0.124 120.246 120.200 -0.129 0.000 2.153 77 E HA -0.137 4.199 4.350 -0.023 0.000 0.194 77 E C 0.895 177.350 176.600 -0.241 0.000 0.988 77 E CA 1.173 57.470 56.400 -0.171 0.000 0.811 77 E CB -0.088 29.503 29.700 -0.183 0.000 0.746 77 E HN 0.614 nan 8.360 nan 0.000 0.466 78 N N 0.963 119.444 118.700 -0.365 0.000 2.295 78 N HA 0.005 4.731 4.740 -0.023 0.000 0.221 78 N C -0.454 174.927 175.510 -0.216 0.000 1.129 78 N CA -0.007 52.805 53.050 -0.396 0.000 0.836 78 N CB 0.371 38.381 38.487 -0.796 0.000 1.040 78 N HN 0.145 nan 8.380 nan 0.000 0.494 79 N N 0.991 119.608 118.700 -0.138 0.000 2.716 79 N HA -0.143 4.583 4.740 -0.023 0.000 0.250 79 N C 0.302 175.781 175.510 -0.052 0.000 1.033 79 N CA 0.794 53.797 53.050 -0.078 0.000 0.727 79 N CB -0.910 37.538 38.487 -0.065 0.000 0.950 79 N HN 0.420 nan 8.380 nan 0.000 0.541 80 G N -0.335 108.447 108.800 -0.030 0.000 2.642 80 G HA2 0.667 4.613 3.960 -0.023 0.000 0.291 80 G HA3 0.667 4.613 3.960 -0.023 0.000 0.291 80 G C -2.442 172.418 174.900 -0.067 0.000 1.345 80 G CA -0.695 44.407 45.100 0.003 0.000 1.043 80 G HN 0.036 nan 8.290 nan 0.000 0.528 81 P HA 0.247 nan 4.420 nan 0.000 0.274 81 P C -0.901 176.242 177.300 -0.262 0.000 1.256 81 P CA -0.339 62.644 63.100 -0.196 0.000 0.795 81 P CB 0.385 31.917 31.700 -0.281 0.000 1.038 82 H N -0.087 118.854 119.070 -0.216 0.000 2.742 82 H HA 0.265 4.808 4.556 -0.021 0.000 0.302 82 H C -0.223 174.990 175.328 -0.192 0.000 1.069 82 H CA -0.277 55.687 56.048 -0.140 0.000 1.446 82 H CB -0.161 29.557 29.762 -0.072 0.000 1.462 82 H HN 0.193 nan 8.280 nan 0.000 0.499 83 L N 5.193 126.373 121.223 -0.073 0.000 2.315 83 L HA 0.259 4.586 4.340 -0.023 0.000 0.283 83 L C -0.737 176.152 176.870 0.033 0.000 1.089 83 L CA -0.003 54.811 54.840 -0.042 0.000 0.833 83 L CB -0.892 41.235 42.059 0.115 0.000 1.170 83 L HN 0.728 nan 8.230 nan 0.000 0.442 84 C N 3.365 122.659 119.300 -0.010 0.000 3.318 84 C HA 0.547 4.993 4.460 -0.023 0.000 0.329 84 C C -0.842 174.167 174.990 0.031 0.000 1.449 84 C CA -1.339 57.700 59.018 0.035 0.000 1.397 84 C CB 1.383 29.138 27.740 0.024 0.000 1.810 84 C HN 0.699 nan 8.230 nan 0.000 0.449 85 Y N 0.702 120.952 120.300 -0.083 0.000 2.373 85 Y HA 0.536 5.085 4.550 -0.001 0.000 0.336 85 Y C -0.940 174.910 175.900 -0.083 0.000 0.979 85 Y CA -0.203 57.842 58.100 -0.090 0.000 1.080 85 Y CB 0.986 39.418 38.460 -0.047 0.000 1.190 85 Y HN 0.791 nan 8.280 nan 0.000 0.446 86 D N 3.723 123.701 120.400 -0.702 0.000 2.313 86 D HA 0.202 4.828 4.640 -0.023 0.000 0.239 86 D C 0.147 176.048 176.300 -0.664 0.000 1.142 86 D CA 0.096 53.782 54.000 -0.523 0.000 0.847 86 D CB 0.836 41.396 40.800 -0.399 0.000 1.082 86 D HN 0.774 nan 8.370 nan 0.000 0.480 87 N N 2.523 121.044 118.700 -0.299 0.000 2.520 87 N HA -0.078 4.648 4.740 -0.023 0.000 0.185 87 N C 1.035 176.492 175.510 -0.088 0.000 1.068 87 N CA 0.307 53.295 53.050 -0.104 0.000 0.911 87 N CB 0.234 38.752 38.487 0.051 0.000 0.961 87 N HN 0.368 nan 8.380 nan 0.000 0.446 88 N N -0.014 118.614 118.700 -0.120 0.000 2.182 88 N HA -0.047 4.679 4.740 -0.023 0.000 0.186 88 N C 1.440 176.908 175.510 -0.070 0.000 1.036 88 N CA 1.225 54.231 53.050 -0.073 0.000 0.850 88 N CB -0.193 38.257 38.487 -0.063 0.000 1.010 88 N HN 0.221 nan 8.380 nan 0.000 0.432 89 S N 0.359 116.005 115.700 -0.090 0.000 2.575 89 S HA 0.097 4.553 4.470 -0.023 0.000 0.215 89 S C 0.460 175.017 174.600 -0.071 0.000 0.966 89 S CA -0.118 58.058 58.200 -0.039 0.000 0.911 89 S CB 0.104 63.348 63.200 0.073 0.000 0.780 89 S HN 0.212 nan 8.310 nan 0.000 0.514 90 Q N 0.680 120.371 119.800 -0.182 0.000 2.435 90 Q HA -0.152 4.174 4.340 -0.023 0.000 0.286 90 Q C -0.818 175.086 176.000 -0.160 0.000 1.229 90 Q CA 0.698 56.389 55.803 -0.187 0.000 0.884 90 Q CB -2.058 26.716 28.738 0.060 0.000 1.245 90 Q HN 0.657 nan 8.270 nan 0.000 0.488 91 S N 0.162 115.671 115.700 -0.319 0.000 2.578 91 S HA 0.723 5.179 4.470 -0.023 0.000 0.301 91 S C -0.132 174.350 174.600 -0.196 0.000 1.091 91 S CA -1.045 57.087 58.200 -0.113 0.000 1.032 91 S CB 1.373 64.596 63.200 0.038 0.000 1.064 91 S HN 0.347 nan 8.310 nan 0.000 0.508 92 L N 0.431 121.628 121.223 -0.043 0.000 2.375 92 L HA 0.821 5.148 4.340 -0.023 0.000 0.271 92 L C -0.955 175.788 176.870 -0.212 0.000 1.107 92 L CA -0.441 54.331 54.840 -0.114 0.000 0.806 92 L CB -0.104 41.817 42.059 -0.230 0.000 1.146 92 L HN 0.325 nan 8.230 nan 0.000 0.447 93 L N 3.420 124.501 121.223 -0.238 0.000 2.401 93 L HA 0.583 4.909 4.340 -0.023 0.000 0.266 93 L C -0.680 176.069 176.870 -0.202 0.000 0.991 93 L CA -0.362 54.300 54.840 -0.297 0.000 0.818 93 L CB 2.082 43.936 42.059 -0.342 0.000 1.321 93 L HN 0.620 nan 8.230 nan 0.000 0.413 94 L N 3.083 124.187 121.223 -0.199 0.000 2.265 94 L HA 0.766 5.092 4.340 -0.023 0.000 0.289 94 L C -0.135 176.650 176.870 -0.142 0.000 1.033 94 L CA -0.418 54.295 54.840 -0.212 0.000 0.814 94 L CB 1.480 43.381 42.059 -0.263 0.000 1.203 94 L HN 0.732 nan 8.230 nan 0.000 0.423 95 A N 4.770 127.527 122.820 -0.105 0.000 2.303 95 A HA 0.785 5.092 4.320 -0.023 0.000 0.320 95 A C -1.231 176.264 177.584 -0.148 0.000 1.192 95 A CA -0.431 51.535 52.037 -0.119 0.000 0.821 95 A CB 1.374 20.369 19.000 -0.009 0.000 1.188 95 A HN 0.529 nan 8.150 nan 0.000 0.492 96 L N 2.787 123.879 121.223 -0.219 0.000 2.406 96 L HA 0.416 4.742 4.340 -0.023 0.000 0.272 96 L C -0.649 176.136 176.870 -0.142 0.000 0.980 96 L CA -0.376 54.386 54.840 -0.131 0.000 0.831 96 L CB 1.757 43.769 42.059 -0.080 0.000 1.253 96 L HN 0.750 nan 8.230 nan 0.000 0.406 97 N N 4.001 122.626 118.700 -0.126 0.000 2.430 97 N HA 0.129 4.855 4.740 -0.023 0.000 0.265 97 N C -1.493 174.030 175.510 0.022 0.000 1.100 97 N CA -0.034 52.941 53.050 -0.125 0.000 0.961 97 N CB 0.569 38.902 38.487 -0.256 0.000 1.075 97 N HN 0.526 nan 8.380 nan 0.000 0.478 98 F N 3.031 122.953 119.950 -0.047 0.000 2.388 98 F HA 0.257 4.769 4.527 -0.024 0.000 0.358 98 F C 0.408 176.240 175.800 0.054 0.000 1.122 98 F CA -0.611 57.388 58.000 -0.003 0.000 1.056 98 F CB 0.984 39.986 39.000 0.003 0.000 1.155 98 F HN 0.241 nan 8.300 nan 0.000 0.461 99 S N 6.108 121.471 115.700 -0.562 0.000 2.510 99 S HA 0.225 4.681 4.470 -0.023 0.000 0.279 99 S C 1.342 175.604 174.600 -0.562 0.000 1.284 99 S CA -0.540 57.416 58.200 -0.406 0.000 1.059 99 S CB 0.353 63.366 63.200 -0.310 0.000 0.901 99 S HN 0.805 nan 8.310 nan 0.000 0.491 100 L N 3.700 124.813 121.223 -0.184 0.000 2.456 100 L HA -0.014 4.312 4.340 -0.023 0.000 0.224 100 L C 0.662 177.473 176.870 -0.097 0.000 1.148 100 L CA 0.306 55.096 54.840 -0.082 0.000 0.825 100 L CB -0.455 41.610 42.059 0.009 0.000 0.937 100 L HN 0.527 nan 8.230 nan 0.000 0.450 101 N N 1.315 119.936 118.700 -0.132 0.000 2.497 101 N HA 0.034 4.760 4.740 -0.023 0.000 0.271 101 N C 0.090 175.542 175.510 -0.097 0.000 1.142 101 N CA 0.079 53.076 53.050 -0.089 0.000 0.965 101 N CB 0.841 39.285 38.487 -0.071 0.000 1.077 101 N HN 0.079 nan 8.380 nan 0.000 0.462 102 E N -0.719 119.451 120.200 -0.049 0.000 2.228 102 E HA -0.195 4.141 4.350 -0.023 0.000 0.213 102 E C -0.720 175.870 176.600 -0.016 0.000 1.282 102 E CA 0.338 56.722 56.400 -0.027 0.000 0.707 102 E CB -1.035 28.646 29.700 -0.032 0.000 1.150 102 E HN 0.679 nan 8.360 nan 0.000 0.362 103 S N -0.579 115.128 115.700 0.011 0.000 2.651 103 S HA 0.807 5.263 4.470 -0.023 0.000 0.291 103 S C -0.003 174.682 174.600 0.141 0.000 1.141 103 S CA -0.082 58.184 58.200 0.110 0.000 1.027 103 S CB 2.424 65.726 63.200 0.170 0.000 1.043 103 S HN 0.411 nan 8.310 nan 0.000 0.530 104 S N -0.295 115.522 115.700 0.195 0.000 2.656 104 S HA 0.453 4.909 4.470 -0.023 0.000 0.273 104 S C 0.417 175.071 174.600 0.090 0.000 1.168 104 S CA -0.191 58.077 58.200 0.114 0.000 0.817 104 S CB 0.853 64.098 63.200 0.075 0.000 1.146 104 S HN 1.237 nan 8.310 nan 0.000 0.475 105 V N 1.112 121.047 119.914 0.034 0.000 2.490 105 V HA -0.100 4.006 4.120 -0.023 0.000 0.250 105 V C 2.092 178.174 176.094 -0.019 0.000 1.061 105 V CA 2.675 64.968 62.300 -0.013 0.000 1.064 105 V CB -1.164 30.646 31.823 -0.021 0.000 0.670 105 V HN 0.903 nan 8.190 nan 0.000 0.461 106 E N 0.593 120.798 120.200 0.009 0.000 2.023 106 E HA -0.248 4.088 4.350 -0.023 0.000 0.196 106 E C 2.199 178.815 176.600 0.026 0.000 1.003 106 E CA 1.878 58.286 56.400 0.012 0.000 0.809 106 E CB -0.446 29.267 29.700 0.022 0.000 0.755 106 E HN 0.546 nan 8.360 nan 0.000 0.449 107 K N 0.495 120.942 120.400 0.077 0.000 2.148 107 K HA -0.071 4.236 4.320 -0.023 0.000 0.204 107 K C 1.845 178.510 176.600 0.108 0.000 1.050 107 K CA 0.590 56.963 56.287 0.143 0.000 0.942 107 K CB -0.418 32.220 32.500 0.230 0.000 0.724 107 K HN 0.137 nan 8.250 nan 0.000 0.446 108 L N 1.370 122.540 121.223 -0.088 0.000 2.046 108 L HA -0.093 4.233 4.340 -0.023 0.000 0.208 108 L C 1.834 178.550 176.870 -0.258 0.000 1.077 108 L CA 1.848 56.371 54.840 -0.529 0.000 0.747 108 L CB -0.584 41.108 42.059 -0.611 0.000 0.896 108 L HN 0.315 nan 8.230 nan 0.000 0.432 109 E N -1.220 118.906 120.200 -0.122 0.000 2.058 109 E HA -0.264 4.072 4.350 -0.023 0.000 0.194 109 E C 2.247 178.826 176.600 -0.035 0.000 0.997 109 E CA 1.804 58.166 56.400 -0.064 0.000 0.801 109 E CB -0.229 29.447 29.700 -0.040 0.000 0.746 109 E HN 0.642 nan 8.360 nan 0.000 0.450 110 C N 1.159 120.451 119.300 -0.012 0.000 2.413 110 C HA -0.094 4.352 4.460 -0.023 0.000 0.277 110 C C 2.363 177.360 174.990 0.012 0.000 1.265 110 C CA 0.447 59.471 59.018 0.011 0.000 1.752 110 C CB -0.689 27.073 27.740 0.037 0.000 1.998 110 C HN 0.428 nan 8.230 nan 0.000 0.489 111 E N 0.588 120.796 120.200 0.012 0.000 2.112 111 E HA 0.011 4.347 4.350 -0.023 0.000 0.190 111 E C 1.998 178.584 176.600 -0.024 0.000 0.979 111 E CA 0.794 57.208 56.400 0.024 0.000 0.814 111 E CB -0.339 29.424 29.700 0.106 0.000 0.762 111 E HN 0.659 nan 8.360 nan 0.000 0.460 112 I N 1.110 121.649 120.570 -0.052 0.000 2.286 112 I HA -0.263 3.894 4.170 -0.023 0.000 0.248 112 I C 2.512 178.611 176.117 -0.029 0.000 1.115 112 I CA 1.124 62.407 61.300 -0.027 0.000 1.392 112 I CB -0.101 37.917 38.000 0.029 0.000 1.065 112 I HN 0.055 nan 8.210 nan 0.000 0.418 113 E N 0.858 121.043 120.200 -0.026 0.000 2.077 113 E HA -0.172 4.164 4.350 -0.023 0.000 0.193 113 E C 2.171 178.746 176.600 -0.042 0.000 0.989 113 E CA 1.280 57.657 56.400 -0.038 0.000 0.800 113 E CB -0.038 29.651 29.700 -0.018 0.000 0.746 113 E HN 0.224 nan 8.360 nan 0.000 0.452 114 V N -0.166 119.736 119.914 -0.021 0.000 2.332 114 V HA -0.263 3.843 4.120 -0.023 0.000 0.248 114 V C 2.305 178.381 176.094 -0.031 0.000 1.055 114 V CA 1.614 63.908 62.300 -0.010 0.000 1.038 114 V CB -0.379 31.445 31.823 0.001 0.000 0.651 114 V HN 0.218 nan 8.190 nan 0.000 0.450 115 V N -0.504 119.375 119.914 -0.059 0.000 2.307 115 V HA -0.228 3.879 4.120 -0.023 0.000 0.245 115 V C 2.163 178.186 176.094 -0.119 0.000 1.045 115 V CA 2.078 64.322 62.300 -0.093 0.000 1.024 115 V CB -0.381 31.384 31.823 -0.096 0.000 0.651 115 V HN 0.420 nan 8.190 nan 0.000 0.449 116 I N -0.300 120.176 120.570 -0.157 0.000 2.127 116 I HA -0.297 3.859 4.170 -0.023 0.000 0.241 116 I C 2.740 178.667 176.117 -0.317 0.000 1.075 116 I CA 1.773 62.873 61.300 -0.333 0.000 1.334 116 I CB -0.357 37.401 38.000 -0.404 0.000 1.040 116 I HN 0.222 nan 8.210 nan 0.000 0.405 117 R N -0.070 120.338 120.500 -0.154 0.000 2.127 117 R HA -0.133 4.193 4.340 -0.023 0.000 0.238 117 R C 2.392 178.724 176.300 0.054 0.000 1.134 117 R CA 1.580 57.662 56.100 -0.031 0.000 0.975 117 R CB -0.398 29.920 30.300 0.030 0.000 0.865 117 R HN 0.299 nan 8.270 nan 0.000 0.447 118 S N 0.791 116.521 115.700 0.050 0.000 2.387 118 S HA -0.064 4.392 4.470 -0.023 0.000 0.226 118 S C 1.892 176.530 174.600 0.064 0.000 1.026 118 S CA 1.146 59.441 58.200 0.158 0.000 0.972 118 S CB -0.014 63.228 63.200 0.070 0.000 0.814 118 S HN 0.234 nan 8.310 nan 0.000 0.477 119 M N 0.913 120.457 119.600 -0.092 0.000 2.132 119 M HA -0.105 4.362 4.480 -0.023 0.000 0.263 119 M C 2.249 178.396 176.300 -0.254 0.000 1.065 119 M CA 1.308 56.433 55.300 -0.291 0.000 1.122 119 M CB -0.420 32.029 32.600 -0.252 0.000 1.365 119 M HN 0.135 nan 8.290 nan 0.000 0.411 120 E N 1.331 121.556 120.200 0.041 0.000 2.049 120 E HA -0.215 4.121 4.350 -0.023 0.000 0.198 120 E C 1.599 178.363 176.600 0.273 0.000 1.007 120 E CA 1.871 58.429 56.400 0.262 0.000 0.809 120 E CB -0.237 29.598 29.700 0.225 0.000 0.749 120 E HN 0.408 nan 8.360 nan 0.000 0.450 121 N N -0.038 118.774 118.700 0.186 0.000 2.166 121 N HA -0.157 4.569 4.740 -0.023 0.000 0.186 121 N C 1.819 177.392 175.510 0.105 0.000 1.019 121 N CA 1.108 54.245 53.050 0.144 0.000 0.856 121 N CB -0.439 38.099 38.487 0.085 0.000 0.993 121 N HN 0.203 nan 8.380 nan 0.000 0.426 122 L N 0.192 121.466 121.223 0.086 0.000 2.044 122 L HA -0.077 4.249 4.340 -0.023 0.000 0.205 122 L C 1.883 178.843 176.870 0.150 0.000 1.075 122 L CA 1.373 56.263 54.840 0.084 0.000 0.747 122 L CB -0.706 41.386 42.059 0.054 0.000 0.903 122 L HN 0.024 nan 8.230 nan 0.000 0.435 123 Y N -0.356 119.985 120.300 0.068 0.000 2.114 123 Y HA -0.277 4.258 4.550 -0.026 0.000 0.282 123 Y C 2.925 178.785 175.900 -0.066 0.000 1.165 123 Y CA 1.610 59.693 58.100 -0.029 0.000 1.148 123 Y CB -1.119 37.275 38.460 -0.111 0.000 0.972 123 Y HN 0.356 nan 8.280 nan 0.000 0.504 124 H N -1.097 118.105 119.070 0.221 0.000 2.495 124 H HA 0.025 4.568 4.556 -0.022 0.000 0.287 124 H C 2.349 177.716 175.328 0.065 0.000 1.033 124 H CA 1.111 57.231 56.048 0.121 0.000 1.307 124 H CB -0.005 29.815 29.762 0.097 0.000 1.401 124 H HN 0.346 nan 8.280 nan 0.000 0.555 125 I N 0.189 120.848 120.570 0.149 0.000 2.584 125 I HA -0.174 3.983 4.170 -0.023 0.000 0.255 125 I C 2.076 178.241 176.117 0.080 0.000 1.145 125 I CA 0.554 61.892 61.300 0.064 0.000 1.462 125 I CB 0.081 38.072 38.000 -0.015 0.000 1.102 125 I HN 0.116 nan 8.210 nan 0.000 0.433 126 L N 0.094 121.390 121.223 0.123 0.000 2.179 126 L HA -0.158 4.169 4.340 -0.023 0.000 0.208 126 L C 2.560 179.482 176.870 0.085 0.000 1.096 126 L CA 0.881 55.795 54.840 0.124 0.000 0.779 126 L CB -0.357 41.813 42.059 0.185 0.000 0.922 126 L HN 0.299 nan 8.230 nan 0.000 0.443 127 Q N 0.398 120.245 119.800 0.079 0.000 1.993 127 Q HA -0.248 4.078 4.340 -0.023 0.000 0.202 127 Q C 1.682 177.713 176.000 0.052 0.000 0.984 127 Q CA 2.086 57.920 55.803 0.051 0.000 0.837 127 Q CB 0.066 28.834 28.738 0.050 0.000 0.902 127 Q HN 0.376 nan 8.270 nan 0.000 0.423 128 D N 0.514 120.953 120.400 0.064 0.000 2.172 128 D HA -0.174 4.452 4.640 -0.023 0.000 0.196 128 D C 1.166 177.482 176.300 0.027 0.000 0.999 128 D CA 1.451 55.477 54.000 0.043 0.000 0.856 128 D CB -0.050 40.773 40.800 0.037 0.000 0.934 128 D HN 0.371 nan 8.370 nan 0.000 0.453 129 K N -0.343 120.074 120.400 0.029 0.000 2.417 129 K HA 0.237 4.544 4.320 -0.023 0.000 0.196 129 K C 0.983 177.596 176.600 0.021 0.000 1.023 129 K CA 0.356 56.655 56.287 0.019 0.000 1.122 129 K CB 0.643 33.152 32.500 0.015 0.000 0.850 129 K HN 0.073 nan 8.250 nan 0.000 0.521 130 G N 2.286 111.103 108.800 0.027 0.000 2.305 130 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.287 130 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.287 130 G C -0.121 174.794 174.900 0.025 0.000 1.036 130 G CA 0.128 45.240 45.100 0.021 0.000 0.887 130 G HN 0.334 nan 8.290 nan 0.000 0.505 131 I N 1.272 121.867 120.570 0.041 0.000 2.468 131 I HA 0.417 4.573 4.170 -0.023 0.000 0.284 131 I C 0.489 176.651 176.117 0.074 0.000 1.038 131 I CA -0.302 61.031 61.300 0.056 0.000 1.083 131 I CB 1.933 39.973 38.000 0.066 0.000 1.223 131 I HN 0.275 nan 8.210 nan 0.000 0.443 132 T N 4.360 118.944 114.554 0.049 0.000 2.940 132 T HA 0.746 5.083 4.350 -0.023 0.000 0.288 132 T C -0.307 174.421 174.700 0.047 0.000 1.033 132 T CA -0.856 61.264 62.100 0.032 0.000 1.033 132 T CB 1.541 70.388 68.868 -0.034 0.000 1.079 132 T HN 0.254 nan 8.240 nan 0.000 0.496 133 L N 1.291 122.540 121.223 0.043 0.000 2.357 133 L HA 0.427 4.753 4.340 -0.023 0.000 0.273 133 L C 0.256 177.142 176.870 0.026 0.000 1.080 133 L CA -1.024 53.858 54.840 0.071 0.000 0.803 133 L CB 0.823 42.958 42.059 0.128 0.000 1.174 133 L HN 0.764 nan 8.230 nan 0.000 0.443 134 D N 1.576 122.002 120.400 0.043 0.000 2.389 134 D HA 0.101 4.727 4.640 -0.023 0.000 0.263 134 D C 0.204 176.519 176.300 0.024 0.000 1.255 134 D CA 0.053 54.068 54.000 0.024 0.000 0.914 134 D CB 0.711 41.532 40.800 0.035 0.000 1.116 134 D HN 0.611 nan 8.370 nan 0.000 0.502 135 T N 0.000 114.549 114.554 -0.008 0.000 3.816 135 T HA 0.000 4.336 4.350 -0.023 0.000 0.228 135 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 135 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 135 T HN 0.000 nan 8.240 nan 0.000 0.658