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 1zh2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNVLIVEDEQ AIRRFLRTAL EGDGMRVFEA ETLQRGLLEA ATRKPDLIIL DATA SEQUENCE DLGLPDGDGI EFIRDLRQWS AVPVIVLSAR SEESDKIAAL DAGADDYLSK DATA SEQUENCE PFGIGELQAR LRVALRRHSQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 N N 2.157 120.895 118.700 0.063 0.000 2.419 3 N HA 0.616 5.361 4.740 0.009 0.000 0.277 3 N C -0.798 174.774 175.510 0.103 0.000 1.006 3 N CA -0.407 52.711 53.050 0.113 0.000 0.923 3 N CB 1.969 40.646 38.487 0.317 0.000 1.140 3 N HN 0.582 nan 8.380 nan 0.000 0.488 4 V N 2.396 122.344 119.914 0.056 0.000 2.540 4 V HA 0.359 4.484 4.120 0.009 0.000 0.302 4 V C -0.364 175.804 176.094 0.122 0.000 1.035 4 V CA -0.931 61.404 62.300 0.059 0.000 0.873 4 V CB 1.993 33.810 31.823 -0.010 0.000 0.992 4 V HN 0.449 nan 8.190 nan 0.000 0.428 5 L N 6.775 128.083 121.223 0.142 0.000 2.272 5 L HA 0.651 4.997 4.340 0.009 0.000 0.289 5 L C -0.571 176.339 176.870 0.067 0.000 1.032 5 L CA 0.254 55.194 54.840 0.167 0.000 0.810 5 L CB 0.917 43.083 42.059 0.179 0.000 1.205 5 L HN 0.542 nan 8.230 nan 0.000 0.422 6 I N 6.000 126.602 120.570 0.053 0.000 2.339 6 I HA 0.363 4.538 4.170 0.009 0.000 0.290 6 I C -0.727 175.381 176.117 -0.015 0.000 0.994 6 I CA -0.854 60.444 61.300 -0.005 0.000 1.191 6 I CB 1.726 39.723 38.000 -0.005 0.000 1.343 6 I HN 0.259 nan 8.210 nan 0.000 0.458 7 V N 5.560 125.422 119.914 -0.086 0.000 2.293 7 V HA 0.440 4.565 4.120 0.009 0.000 0.275 7 V C -0.435 175.584 176.094 -0.125 0.000 1.021 7 V CA -0.291 61.937 62.300 -0.120 0.000 0.815 7 V CB 0.967 32.618 31.823 -0.287 0.000 1.025 7 V HN 0.772 nan 8.190 nan 0.000 0.448 8 E N 3.475 123.638 120.200 -0.061 0.000 2.415 8 E HA 0.216 4.571 4.350 0.009 0.000 0.302 8 E C 0.217 176.810 176.600 -0.013 0.000 0.907 8 E CA -0.372 56.003 56.400 -0.042 0.000 0.798 8 E CB 1.414 31.101 29.700 -0.021 0.000 1.315 8 E HN 0.569 nan 8.360 nan 0.000 0.396 9 D N 3.288 123.680 120.400 -0.013 0.000 2.289 9 D HA -0.105 4.540 4.640 0.009 0.000 0.207 9 D C 0.032 176.337 176.300 0.009 0.000 0.966 9 D CA 0.105 54.106 54.000 0.002 0.000 0.868 9 D CB 0.264 41.065 40.800 0.001 0.000 0.943 9 D HN 0.515 nan 8.370 nan 0.000 0.514 10 E N 1.283 121.488 120.200 0.009 0.000 2.220 10 E HA -0.053 4.302 4.350 0.009 0.000 0.272 10 E C 1.046 177.662 176.600 0.027 0.000 1.099 10 E CA -0.155 56.255 56.400 0.016 0.000 0.907 10 E CB 0.906 30.616 29.700 0.016 0.000 1.022 10 E HN 0.198 nan 8.360 nan 0.000 0.428 11 Q N 4.248 124.063 119.800 0.024 0.000 2.096 11 Q HA -0.240 4.106 4.340 0.009 0.000 0.204 11 Q C 1.662 177.688 176.000 0.044 0.000 0.982 11 Q CA 2.012 57.834 55.803 0.031 0.000 0.850 11 Q CB -0.021 28.732 28.738 0.025 0.000 0.901 11 Q HN 0.707 nan 8.270 nan 0.000 0.422 12 A N 0.914 123.757 122.820 0.038 0.000 1.855 12 A HA -0.166 4.159 4.320 0.009 0.000 0.215 12 A C 2.083 179.721 177.584 0.091 0.000 1.191 12 A CA 1.397 53.460 52.037 0.045 0.000 0.613 12 A CB -0.783 18.222 19.000 0.009 0.000 0.829 12 A HN 0.616 nan 8.150 nan 0.000 0.442 13 I N -1.303 119.319 120.570 0.087 0.000 2.315 13 I HA -0.186 3.989 4.170 0.009 0.000 0.248 13 I C 2.603 178.851 176.117 0.219 0.000 1.117 13 I CA 1.235 62.639 61.300 0.174 0.000 1.404 13 I CB -0.215 37.870 38.000 0.142 0.000 1.071 13 I HN 0.358 nan 8.210 nan 0.000 0.419 14 R N 0.590 121.164 120.500 0.123 0.000 2.091 14 R HA -0.225 4.120 4.340 0.009 0.000 0.238 14 R C 2.588 178.940 176.300 0.088 0.000 1.136 14 R CA 1.520 57.672 56.100 0.088 0.000 0.959 14 R CB -0.287 30.043 30.300 0.051 0.000 0.856 14 R HN 0.309 nan 8.270 nan 0.000 0.437 15 R N -0.212 120.347 120.500 0.099 0.000 2.075 15 R HA -0.157 4.188 4.340 0.009 0.000 0.232 15 R C 2.161 178.527 176.300 0.109 0.000 1.126 15 R CA 1.544 57.693 56.100 0.082 0.000 0.963 15 R CB -0.467 29.878 30.300 0.076 0.000 0.858 15 R HN 0.242 nan 8.270 nan 0.000 0.435 16 F N 1.620 121.578 119.950 0.014 0.000 2.091 16 F HA -0.221 4.311 4.527 0.009 0.000 0.299 16 F C 1.889 177.708 175.800 0.032 0.000 1.103 16 F CA 1.577 59.587 58.000 0.018 0.000 1.228 16 F CB -0.363 38.648 39.000 0.020 0.000 0.984 16 F HN -0.021 nan 8.300 nan 0.000 0.477 17 L N 0.053 121.252 121.223 -0.040 0.000 2.027 17 L HA -0.179 4.166 4.340 0.009 0.000 0.206 17 L C 2.784 179.567 176.870 -0.146 0.000 1.074 17 L CA 1.659 56.411 54.840 -0.146 0.000 0.745 17 L CB -0.798 41.281 42.059 0.032 0.000 0.898 17 L HN 0.132 nan 8.230 nan 0.000 0.433 18 R N 0.351 120.806 120.500 -0.075 0.000 2.083 18 R HA -0.196 4.149 4.340 0.009 0.000 0.237 18 R C 2.259 178.494 176.300 -0.108 0.000 1.137 18 R CA 2.325 58.376 56.100 -0.080 0.000 0.951 18 R CB -0.383 29.889 30.300 -0.048 0.000 0.851 18 R HN 0.487 nan 8.270 nan 0.000 0.434 19 T N -1.837 112.647 114.554 -0.116 0.000 2.904 19 T HA 0.114 4.469 4.350 0.009 0.000 0.267 19 T C 2.029 176.634 174.700 -0.157 0.000 1.059 19 T CA 0.742 62.775 62.100 -0.112 0.000 1.137 19 T CB -0.186 68.641 68.868 -0.068 0.000 0.879 19 T HN 0.339 nan 8.240 nan 0.000 0.467 20 A N 1.896 124.559 122.820 -0.263 0.000 1.902 20 A HA 0.144 4.469 4.320 0.009 0.000 0.217 20 A C 2.393 179.879 177.584 -0.163 0.000 1.181 20 A CA 1.279 53.155 52.037 -0.268 0.000 0.623 20 A CB -0.817 17.909 19.000 -0.456 0.000 0.818 20 A HN 0.534 nan 8.150 nan 0.000 0.443 21 L N -1.160 119.974 121.223 -0.148 0.000 2.131 21 L HA -0.089 4.256 4.340 0.009 0.000 0.206 21 L C 2.444 179.259 176.870 -0.092 0.000 1.087 21 L CA 1.097 55.875 54.840 -0.104 0.000 0.767 21 L CB -0.691 41.310 42.059 -0.096 0.000 0.917 21 L HN 0.423 nan 8.230 nan 0.000 0.441 22 E N 0.612 120.753 120.200 -0.099 0.000 2.160 22 E HA -0.185 4.170 4.350 0.009 0.000 0.195 22 E C 2.158 178.716 176.600 -0.070 0.000 0.991 22 E CA 1.033 57.382 56.400 -0.087 0.000 0.810 22 E CB -0.240 29.408 29.700 -0.086 0.000 0.742 22 E HN 0.560 nan 8.360 nan 0.000 0.466 23 G N 0.759 109.515 108.800 -0.073 0.000 2.509 23 G HA2 -0.198 3.767 3.960 0.009 0.000 0.218 23 G HA3 -0.198 3.767 3.960 0.009 0.000 0.218 23 G C 0.850 175.721 174.900 -0.048 0.000 1.124 23 G CA 0.506 45.571 45.100 -0.059 0.000 0.776 23 G HN 0.096 nan 8.290 nan 0.000 0.547 24 D N -0.461 119.908 120.400 -0.051 0.000 2.342 24 D HA 0.299 4.944 4.640 0.009 0.000 0.221 24 D C 1.744 178.023 176.300 -0.036 0.000 1.101 24 D CA 0.635 54.612 54.000 -0.039 0.000 0.837 24 D CB 0.028 40.806 40.800 -0.037 0.000 0.938 24 D HN 0.273 nan 8.370 nan 0.000 0.508 25 G N 0.629 109.404 108.800 -0.042 0.000 2.141 25 G HA2 -0.299 3.667 3.960 0.009 0.000 0.242 25 G HA3 -0.299 3.667 3.960 0.009 0.000 0.242 25 G C 0.387 175.259 174.900 -0.046 0.000 0.982 25 G CA 0.193 45.269 45.100 -0.039 0.000 0.662 25 G HN 0.258 nan 8.290 nan 0.000 0.527 26 M N -0.437 119.128 119.600 -0.057 0.000 2.291 26 M HA 0.481 4.966 4.480 0.009 0.000 0.324 26 M C 0.755 176.991 176.300 -0.106 0.000 1.148 26 M CA -0.584 54.676 55.300 -0.067 0.000 1.104 26 M CB 1.013 33.575 32.600 -0.062 0.000 1.483 26 M HN 0.208 nan 8.290 nan 0.000 0.467 27 R N 0.896 121.315 120.500 -0.136 0.000 2.349 27 R HA 0.585 4.930 4.340 0.009 0.000 0.299 27 R C -1.744 174.324 176.300 -0.387 0.000 1.027 27 R CA -0.422 55.524 56.100 -0.257 0.000 0.958 27 R CB 0.925 31.067 30.300 -0.265 0.000 1.047 27 R HN 0.609 nan 8.270 nan 0.000 0.468 28 V N 5.700 125.333 119.914 -0.467 0.000 2.495 28 V HA 0.464 4.589 4.120 0.009 0.000 0.298 28 V C -0.872 174.871 176.094 -0.584 0.000 1.031 28 V CA -0.564 61.498 62.300 -0.395 0.000 0.871 28 V CB 1.368 33.074 31.823 -0.194 0.000 0.988 28 V HN 0.598 nan 8.190 nan 0.000 0.432 29 F N 2.430 122.382 119.950 0.003 0.000 2.492 29 F HA 0.658 5.191 4.527 0.009 0.000 0.327 29 F C 0.541 176.347 175.800 0.010 0.000 1.079 29 F CA -0.805 57.202 58.000 0.011 0.000 0.967 29 F CB 1.612 40.625 39.000 0.021 0.000 1.169 29 F HN 0.492 nan 8.300 nan 0.000 0.472 30 E N 1.205 121.527 120.200 0.202 0.000 2.277 30 E HA 0.880 5.235 4.350 0.009 0.000 0.266 30 E C -1.409 175.254 176.600 0.105 0.000 0.901 30 E CA -1.495 54.974 56.400 0.114 0.000 0.782 30 E CB 2.556 32.295 29.700 0.065 0.000 1.228 30 E HN 0.623 nan 8.360 nan 0.000 0.424 31 A N 1.237 124.100 122.820 0.072 0.000 2.520 31 A HA 0.348 4.673 4.320 0.009 0.000 0.298 31 A C -0.315 177.292 177.584 0.038 0.000 1.051 31 A CA -0.766 51.310 52.037 0.064 0.000 0.690 31 A CB 1.143 20.194 19.000 0.085 0.000 1.281 31 A HN 0.865 nan 8.150 nan 0.000 0.402 32 E N 0.555 120.777 120.200 0.036 0.000 2.538 32 E HA 0.210 4.565 4.350 0.009 0.000 0.207 32 E C 0.203 176.817 176.600 0.023 0.000 1.002 32 E CA 0.472 56.886 56.400 0.022 0.000 0.952 32 E CB 0.359 30.073 29.700 0.023 0.000 1.031 32 E HN 0.653 nan 8.360 nan 0.000 0.476 33 T N -2.938 111.639 114.554 0.038 0.000 2.901 33 T HA 0.323 4.678 4.350 0.009 0.000 0.293 33 T C 0.686 175.436 174.700 0.083 0.000 1.084 33 T CA -0.883 61.246 62.100 0.048 0.000 1.008 33 T CB 1.813 70.713 68.868 0.052 0.000 1.170 33 T HN 0.064 nan 8.240 nan 0.000 0.509 34 L N 0.464 121.750 121.223 0.105 0.000 2.017 34 L HA -0.104 4.241 4.340 0.009 0.000 0.208 34 L C 2.718 179.741 176.870 0.255 0.000 1.073 34 L CA 1.592 56.564 54.840 0.219 0.000 0.745 34 L CB -0.278 41.899 42.059 0.197 0.000 0.894 34 L HN 0.661 nan 8.230 nan 0.000 0.432 35 Q N -0.317 119.572 119.800 0.147 0.000 2.050 35 Q HA -0.243 4.103 4.340 0.009 0.000 0.202 35 Q C 2.311 178.374 176.000 0.106 0.000 0.980 35 Q CA 1.657 57.525 55.803 0.108 0.000 0.840 35 Q CB -0.317 28.460 28.738 0.064 0.000 0.898 35 Q HN 0.332 nan 8.270 nan 0.000 0.424 36 R N -0.147 120.413 120.500 0.099 0.000 2.115 36 R HA -0.044 4.302 4.340 0.009 0.000 0.230 36 R C 2.059 178.437 176.300 0.130 0.000 1.111 36 R CA 1.612 57.763 56.100 0.086 0.000 0.976 36 R CB -0.848 29.492 30.300 0.066 0.000 0.870 36 R HN 0.314 nan 8.270 nan 0.000 0.445 37 G N 0.471 109.395 108.800 0.206 0.000 2.421 37 G HA2 -0.219 3.746 3.960 0.009 0.000 0.216 37 G HA3 -0.219 3.746 3.960 0.009 0.000 0.216 37 G C 1.395 176.531 174.900 0.393 0.000 1.171 37 G CA 0.878 46.176 45.100 0.330 0.000 0.775 37 G HN 0.314 nan 8.290 nan 0.000 0.543 38 L N -0.470 120.938 121.223 0.308 0.000 2.093 38 L HA -0.002 4.343 4.340 0.009 0.000 0.208 38 L C 2.694 179.657 176.870 0.155 0.000 1.085 38 L CA 0.377 55.288 54.840 0.118 0.000 0.755 38 L CB -0.313 41.755 42.059 0.017 0.000 0.904 38 L HN 0.215 nan 8.230 nan 0.000 0.435 39 L N -0.317 120.957 121.223 0.085 0.000 2.056 39 L HA -0.169 4.177 4.340 0.009 0.000 0.207 39 L C 2.593 179.470 176.870 0.012 0.000 1.078 39 L CA 1.730 56.575 54.840 0.009 0.000 0.749 39 L CB -0.576 41.478 42.059 -0.007 0.000 0.901 39 L HN 0.170 nan 8.230 nan 0.000 0.433 40 E N 0.005 120.232 120.200 0.045 0.000 2.085 40 E HA -0.210 4.145 4.350 0.009 0.000 0.194 40 E C 2.193 178.808 176.600 0.024 0.000 0.994 40 E CA 1.348 57.748 56.400 0.000 0.000 0.801 40 E CB -0.533 29.184 29.700 0.028 0.000 0.743 40 E HN 0.612 nan 8.360 nan 0.000 0.453 41 A N 1.316 124.221 122.820 0.142 0.000 1.972 41 A HA -0.049 4.276 4.320 0.009 0.000 0.219 41 A C 2.350 180.087 177.584 0.255 0.000 1.169 41 A CA 1.914 54.072 52.037 0.201 0.000 0.635 41 A CB -0.365 18.790 19.000 0.260 0.000 0.810 41 A HN 0.262 nan 8.150 nan 0.000 0.446 42 A N -0.814 122.138 122.820 0.220 0.000 2.021 42 A HA 0.080 4.405 4.320 0.009 0.000 0.216 42 A C 2.249 179.810 177.584 -0.037 0.000 1.163 42 A CA 1.992 54.054 52.037 0.041 0.000 0.676 42 A CB -0.670 18.070 19.000 -0.434 0.000 0.818 42 A HN 0.678 nan 8.150 nan 0.000 0.453 43 T N -4.023 110.496 114.554 -0.059 0.000 3.023 43 T HA 0.150 4.505 4.350 0.009 0.000 0.249 43 T C 1.653 176.279 174.700 -0.124 0.000 1.050 43 T CA 0.245 62.288 62.100 -0.094 0.000 1.088 43 T CB -0.064 68.740 68.868 -0.106 0.000 0.946 43 T HN 0.371 nan 8.240 nan 0.000 0.480 44 R N 1.205 121.601 120.500 -0.173 0.000 2.312 44 R HA 0.306 4.651 4.340 0.009 0.000 0.205 44 R C 0.866 177.078 176.300 -0.147 0.000 0.904 44 R CA 0.473 56.388 56.100 -0.308 0.000 1.052 44 R CB -0.170 29.684 30.300 -0.743 0.000 1.014 44 R HN 0.490 nan 8.270 nan 0.000 0.503 45 K N 2.131 122.507 120.400 -0.040 0.000 3.730 45 K HA -0.141 4.184 4.320 0.009 0.000 0.276 45 K C -2.388 174.243 176.600 0.052 0.000 0.904 45 K CA 1.038 57.341 56.287 0.027 0.000 0.741 45 K CB -2.439 30.078 32.500 0.029 0.000 1.542 45 K HN 0.295 nan 8.250 nan 0.000 0.446 46 P HA 0.273 nan 4.420 nan 0.000 0.274 46 P C -0.280 177.064 177.300 0.074 0.000 1.237 46 P CA -0.174 62.996 63.100 0.118 0.000 0.793 46 P CB 0.843 32.624 31.700 0.136 0.000 0.977 47 D N 0.260 120.703 120.400 0.072 0.000 2.289 47 D HA 0.072 4.717 4.640 0.009 0.000 0.207 47 D C 0.820 177.116 176.300 -0.007 0.000 0.966 47 D CA 1.091 55.111 54.000 0.034 0.000 0.868 47 D CB 0.215 41.039 40.800 0.040 0.000 0.943 47 D HN 0.365 nan 8.370 nan 0.000 0.514 48 L N -2.751 118.475 121.223 0.006 0.000 2.775 48 L HA 0.526 4.871 4.340 0.009 0.000 0.263 48 L C -1.583 175.288 176.870 0.001 0.000 1.017 48 L CA -1.037 53.785 54.840 -0.029 0.000 0.891 48 L CB 1.979 44.010 42.059 -0.046 0.000 1.482 48 L HN -0.339 nan 8.230 nan 0.000 0.410 49 I N 1.948 122.507 120.570 -0.019 0.000 2.498 49 I HA 0.514 4.690 4.170 0.009 0.000 0.290 49 I C -0.890 175.189 176.117 -0.064 0.000 1.032 49 I CA -0.487 60.809 61.300 -0.007 0.000 1.073 49 I CB 2.152 40.181 38.000 0.048 0.000 1.251 49 I HN 0.504 nan 8.210 nan 0.000 0.426 50 I N 6.683 127.203 120.570 -0.083 0.000 2.339 50 I HA 0.329 4.504 4.170 0.009 0.000 0.290 50 I C -0.896 175.114 176.117 -0.178 0.000 0.994 50 I CA -0.668 60.553 61.300 -0.131 0.000 1.191 50 I CB 1.770 39.699 38.000 -0.118 0.000 1.343 50 I HN 0.306 nan 8.210 nan 0.000 0.458 51 L N 7.110 128.192 121.223 -0.235 0.000 2.349 51 L HA 0.478 4.823 4.340 0.009 0.000 0.278 51 L C -0.535 176.165 176.870 -0.282 0.000 0.996 51 L CA -0.129 54.516 54.840 -0.326 0.000 0.825 51 L CB 1.423 43.237 42.059 -0.409 0.000 1.243 51 L HN 0.446 nan 8.230 nan 0.000 0.412 52 D N 4.060 124.314 120.400 -0.243 0.000 2.308 52 D HA 0.152 4.797 4.640 0.009 0.000 0.251 52 D C 0.880 177.074 176.300 -0.177 0.000 1.127 52 D CA -0.048 53.840 54.000 -0.187 0.000 0.876 52 D CB 1.449 42.176 40.800 -0.122 0.000 1.176 52 D HN 0.702 nan 8.370 nan 0.000 0.446 53 L N 2.471 123.605 121.223 -0.149 0.000 2.492 53 L HA 0.130 4.475 4.340 0.009 0.000 0.223 53 L C 1.517 178.357 176.870 -0.050 0.000 1.132 53 L CA 0.215 54.997 54.840 -0.097 0.000 0.850 53 L CB 0.255 42.274 42.059 -0.066 0.000 0.966 53 L HN 0.384 nan 8.230 nan 0.000 0.454 54 G N 0.954 109.726 108.800 -0.047 0.000 3.288 54 G HA2 0.543 4.508 3.960 0.009 0.000 0.337 54 G HA3 0.543 4.508 3.960 0.009 0.000 0.337 54 G C -0.499 174.389 174.900 -0.020 0.000 1.142 54 G CA -0.320 44.769 45.100 -0.020 0.000 1.304 54 G HN -0.026 nan 8.290 nan 0.000 0.475 55 L N 1.914 123.128 121.223 -0.015 0.000 2.334 55 L HA 0.402 4.747 4.340 0.009 0.000 0.270 55 L C -1.288 175.587 176.870 0.008 0.000 1.018 55 L CA -2.247 52.588 54.840 -0.008 0.000 0.811 55 L CB 2.520 44.573 42.059 -0.010 0.000 1.271 55 L HN 0.160 nan 8.230 nan 0.000 0.443 56 P HA -0.109 nan 4.420 nan 0.000 0.221 56 P C 0.170 177.483 177.300 0.022 0.000 1.150 56 P CA 0.901 64.011 63.100 0.016 0.000 0.800 56 P CB 0.086 31.795 31.700 0.016 0.000 0.787 57 D N -1.883 118.535 120.400 0.030 0.000 2.402 57 D HA 0.335 4.980 4.640 0.009 0.000 0.216 57 D C 0.899 177.226 176.300 0.044 0.000 1.128 57 D CA -0.255 53.767 54.000 0.037 0.000 0.833 57 D CB 0.312 41.138 40.800 0.043 0.000 0.971 57 D HN 0.158 nan 8.370 nan 0.000 0.503 58 G N -0.336 108.488 108.800 0.041 0.000 2.327 58 G HA2 0.091 4.056 3.960 0.009 0.000 0.291 58 G HA3 0.091 4.056 3.960 0.009 0.000 0.291 58 G C -2.090 172.835 174.900 0.041 0.000 1.290 58 G CA -0.837 44.291 45.100 0.045 0.000 0.857 58 G HN 0.029 nan 8.290 nan 0.000 0.520 59 D N 0.046 120.474 120.400 0.046 0.000 2.210 59 D HA 0.429 5.074 4.640 0.009 0.000 0.249 59 D C 1.634 177.970 176.300 0.060 0.000 1.078 59 D CA 0.413 54.438 54.000 0.042 0.000 0.875 59 D CB 1.563 42.387 40.800 0.041 0.000 1.175 59 D HN 0.614 nan 8.370 nan 0.000 0.440 60 G N 3.284 112.102 108.800 0.030 0.000 2.535 60 G HA2 -0.203 3.762 3.960 0.009 0.000 0.218 60 G HA3 -0.203 3.762 3.960 0.009 0.000 0.218 60 G C 1.647 176.606 174.900 0.097 0.000 1.122 60 G CA 0.732 45.852 45.100 0.033 0.000 0.769 60 G HN 0.720 nan 8.290 nan 0.000 0.549 61 I N -2.241 118.375 120.570 0.076 0.000 2.394 61 I HA 0.020 4.195 4.170 0.009 0.000 0.251 61 I C 2.143 178.317 176.117 0.094 0.000 1.136 61 I CA 1.386 62.735 61.300 0.082 0.000 1.425 61 I CB -0.219 37.818 38.000 0.062 0.000 1.079 61 I HN 0.105 nan 8.210 nan 0.000 0.425 62 E N 0.942 121.201 120.200 0.098 0.000 2.077 62 E HA -0.209 4.146 4.350 0.009 0.000 0.193 62 E C 1.984 178.654 176.600 0.117 0.000 0.989 62 E CA 1.525 57.978 56.400 0.090 0.000 0.800 62 E CB -0.317 29.432 29.700 0.082 0.000 0.746 62 E HN 0.605 nan 8.360 nan 0.000 0.452 63 F N 1.648 121.602 119.950 0.007 0.000 2.065 63 F HA -0.247 4.286 4.527 0.009 0.000 0.298 63 F C 2.016 177.796 175.800 -0.032 0.000 1.112 63 F CA 1.552 59.554 58.000 0.003 0.000 1.212 63 F CB -0.177 38.820 39.000 -0.005 0.000 0.975 63 F HN -0.094 nan 8.300 nan 0.000 0.476 64 I N 0.081 120.815 120.570 0.275 0.000 2.179 64 I HA -0.300 3.875 4.170 0.009 0.000 0.242 64 I C 2.591 178.683 176.117 -0.042 0.000 1.088 64 I CA 1.395 62.767 61.300 0.120 0.000 1.357 64 I CB -0.541 37.528 38.000 0.115 0.000 1.051 64 I HN 0.077 nan 8.210 nan 0.000 0.409 65 R N 0.366 120.860 120.500 -0.011 0.000 2.091 65 R HA -0.210 4.135 4.340 0.009 0.000 0.238 65 R C 2.081 178.337 176.300 -0.072 0.000 1.136 65 R CA 1.778 57.859 56.100 -0.033 0.000 0.959 65 R CB -0.517 29.785 30.300 0.002 0.000 0.856 65 R HN 0.439 nan 8.270 nan 0.000 0.437 66 D N 0.932 121.285 120.400 -0.078 0.000 2.084 66 D HA -0.157 4.488 4.640 0.009 0.000 0.196 66 D C 1.973 178.133 176.300 -0.234 0.000 0.985 66 D CA 0.918 54.883 54.000 -0.058 0.000 0.826 66 D CB -0.006 40.788 40.800 -0.010 0.000 0.978 66 D HN 0.018 nan 8.370 nan 0.000 0.456 67 L N 1.515 122.438 121.223 -0.500 0.000 2.021 67 L HA -0.190 4.155 4.340 0.009 0.000 0.215 67 L C 2.346 178.606 176.870 -1.017 0.000 1.074 67 L CA 1.762 55.983 54.840 -1.032 0.000 0.760 67 L CB -0.440 41.151 42.059 -0.779 0.000 0.889 67 L HN -0.057 nan 8.230 nan 0.000 0.433 68 R N -0.320 119.881 120.500 -0.498 0.000 2.237 68 R HA -0.094 4.251 4.340 0.009 0.000 0.219 68 R C 2.063 178.229 176.300 -0.223 0.000 1.080 68 R CA 1.088 57.000 56.100 -0.313 0.000 0.995 68 R CB -0.448 29.752 30.300 -0.166 0.000 0.875 68 R HN 0.678 nan 8.270 nan 0.000 0.462 69 Q N -0.641 119.041 119.800 -0.198 0.000 2.291 69 Q HA -0.126 4.219 4.340 0.009 0.000 0.205 69 Q C 1.237 177.278 176.000 0.068 0.000 0.970 69 Q CA 1.289 57.080 55.803 -0.021 0.000 0.876 69 Q CB 0.056 28.856 28.738 0.103 0.000 0.935 69 Q HN 0.591 nan 8.270 nan 0.000 0.455 70 W N -2.443 118.831 121.300 -0.043 0.000 2.079 70 W HA 0.524 5.185 4.660 0.001 0.000 0.285 70 W C -0.116 176.382 176.519 -0.034 0.000 0.891 70 W CA -0.341 56.980 57.345 -0.039 0.000 1.308 70 W CB 0.332 29.763 29.460 -0.049 0.000 1.047 70 W HN -0.120 nan 8.180 nan 0.000 0.522 71 S N 0.650 116.134 115.700 -0.359 0.000 2.546 71 S HA 0.622 5.097 4.470 0.009 0.000 0.272 71 S C -0.013 174.450 174.600 -0.227 0.000 1.140 71 S CA 0.325 58.363 58.200 -0.270 0.000 0.920 71 S CB 1.710 64.622 63.200 -0.480 0.000 1.083 71 S HN 0.192 nan 8.310 nan 0.000 0.476 72 A N 3.537 126.299 122.820 -0.097 0.000 2.379 72 A HA 0.416 4.741 4.320 0.009 0.000 0.236 72 A C 0.732 178.272 177.584 -0.073 0.000 1.272 72 A CA -0.110 51.899 52.037 -0.048 0.000 0.886 72 A CB -0.282 18.740 19.000 0.036 0.000 0.962 72 A HN 0.969 nan 8.150 nan 0.000 0.504 73 V N 2.230 122.071 119.914 -0.121 0.000 2.617 73 V HA 0.149 4.274 4.120 0.009 0.000 0.304 73 V C -2.281 173.670 176.094 -0.238 0.000 1.040 73 V CA -1.558 60.650 62.300 -0.153 0.000 1.149 73 V CB 0.736 32.502 31.823 -0.096 0.000 0.914 73 V HN 0.328 nan 8.190 nan 0.000 0.487 74 P HA 0.192 nan 4.420 nan 0.000 0.268 74 P C -1.003 176.193 177.300 -0.174 0.000 1.205 74 P CA 0.133 62.996 63.100 -0.394 0.000 0.771 74 P CB 0.755 32.126 31.700 -0.547 0.000 0.858 75 V N 5.125 124.974 119.914 -0.109 0.000 2.487 75 V HA 0.378 4.503 4.120 0.009 0.000 0.298 75 V C 0.261 176.313 176.094 -0.071 0.000 1.028 75 V CA -0.534 61.726 62.300 -0.066 0.000 0.860 75 V CB 1.658 33.469 31.823 -0.019 0.000 0.991 75 V HN 0.387 nan 8.190 nan 0.000 0.427 76 I N 5.133 125.646 120.570 -0.095 0.000 2.330 76 I HA 0.395 4.570 4.170 0.009 0.000 0.289 76 I C -0.211 175.798 176.117 -0.181 0.000 1.001 76 I CA -0.717 60.515 61.300 -0.113 0.000 1.193 76 I CB 1.880 39.812 38.000 -0.113 0.000 1.345 76 I HN 0.258 nan 8.210 nan 0.000 0.461 77 V N 7.367 127.147 119.914 -0.225 0.000 2.607 77 V HA 0.337 4.463 4.120 0.009 0.000 0.289 77 V C 0.324 176.124 176.094 -0.491 0.000 1.053 77 V CA -0.329 61.752 62.300 -0.365 0.000 0.996 77 V CB 1.676 33.238 31.823 -0.436 0.000 0.995 77 V HN 0.461 nan 8.190 nan 0.000 0.476 78 L N 3.823 124.786 121.223 -0.432 0.000 2.334 78 L HA 0.794 5.140 4.340 0.009 0.000 0.273 78 L C -0.113 176.542 176.870 -0.359 0.000 1.013 78 L CA -0.126 54.476 54.840 -0.397 0.000 0.816 78 L CB 1.870 43.765 42.059 -0.274 0.000 1.278 78 L HN 0.740 nan 8.230 nan 0.000 0.431 79 S N 0.083 115.627 115.700 -0.260 0.000 2.586 79 S HA 0.483 4.958 4.470 0.009 0.000 0.277 79 S C 0.120 174.727 174.600 0.011 0.000 1.131 79 S CA 0.191 58.316 58.200 -0.125 0.000 0.848 79 S CB 1.626 64.726 63.200 -0.165 0.000 1.091 79 S HN 0.709 nan 8.310 nan 0.000 0.453 80 A N 2.550 125.391 122.820 0.036 0.000 2.119 80 A HA 0.256 4.581 4.320 0.009 0.000 0.216 80 A C 0.977 178.612 177.584 0.086 0.000 1.152 80 A CA 0.508 52.582 52.037 0.062 0.000 0.708 80 A CB -0.313 18.711 19.000 0.041 0.000 0.805 80 A HN 0.698 nan 8.150 nan 0.000 0.460 81 R N 0.567 121.134 120.500 0.110 0.000 2.401 81 R HA 0.242 4.587 4.340 0.009 0.000 0.299 81 R C 0.737 177.147 176.300 0.183 0.000 1.064 81 R CA 0.646 56.827 56.100 0.135 0.000 1.000 81 R CB 0.450 30.851 30.300 0.167 0.000 0.973 81 R HN 0.433 nan 8.270 nan 0.000 0.438 82 S N 0.837 116.595 115.700 0.097 0.000 2.780 82 S HA 0.126 4.601 4.470 0.009 0.000 0.248 82 S C -0.018 174.575 174.600 -0.011 0.000 1.036 82 S CA -0.667 57.571 58.200 0.064 0.000 1.061 82 S CB 0.435 63.675 63.200 0.065 0.000 1.037 82 S HN 0.473 nan 8.310 nan 0.000 0.584 83 E N 1.943 122.130 120.200 -0.022 0.000 2.366 83 E HA 0.125 4.480 4.350 0.009 0.000 0.266 83 E C 0.727 177.266 176.600 -0.102 0.000 1.051 83 E CA -0.202 56.171 56.400 -0.045 0.000 0.884 83 E CB 1.056 30.742 29.700 -0.023 0.000 1.006 83 E HN 0.523 nan 8.360 nan 0.000 0.417 84 E N 1.885 122.031 120.200 -0.089 0.000 2.097 84 E HA -0.239 4.116 4.350 0.009 0.000 0.196 84 E C 1.703 178.231 176.600 -0.119 0.000 1.000 84 E CA 1.921 58.254 56.400 -0.112 0.000 0.804 84 E CB 0.069 29.726 29.700 -0.072 0.000 0.740 84 E HN 0.513 nan 8.360 nan 0.000 0.454 85 S N 0.555 116.209 115.700 -0.076 0.000 2.400 85 S HA -0.206 4.269 4.470 0.009 0.000 0.232 85 S C 1.537 176.098 174.600 -0.066 0.000 1.025 85 S CA 1.373 59.538 58.200 -0.057 0.000 0.993 85 S CB -0.310 62.872 63.200 -0.030 0.000 0.808 85 S HN 0.287 nan 8.310 nan 0.000 0.478 86 D N 2.243 122.592 120.400 -0.085 0.000 2.097 86 D HA -0.071 4.574 4.640 0.009 0.000 0.195 86 D C 2.040 178.227 176.300 -0.187 0.000 0.989 86 D CA 1.390 55.350 54.000 -0.067 0.000 0.827 86 D CB -0.222 40.561 40.800 -0.028 0.000 0.966 86 D HN 0.571 nan 8.370 nan 0.000 0.456 87 K N 0.349 120.466 120.400 -0.471 0.000 2.057 87 K HA -0.023 4.302 4.320 0.009 0.000 0.206 87 K C 2.417 178.885 176.600 -0.220 0.000 1.050 87 K CA 0.584 56.464 56.287 -0.677 0.000 0.935 87 K CB -0.028 32.042 32.500 -0.717 0.000 0.715 87 K HN 0.146 nan 8.250 nan 0.000 0.439 88 I N 1.514 121.998 120.570 -0.144 0.000 2.163 88 I HA -0.297 3.878 4.170 0.009 0.000 0.243 88 I C 2.613 178.717 176.117 -0.021 0.000 1.085 88 I CA 1.203 62.464 61.300 -0.064 0.000 1.347 88 I CB -0.467 37.502 38.000 -0.051 0.000 1.044 88 I HN 0.162 nan 8.210 nan 0.000 0.408 89 A N 0.726 123.540 122.820 -0.011 0.000 1.908 89 A HA -0.192 4.133 4.320 0.009 0.000 0.218 89 A C 2.530 180.143 177.584 0.049 0.000 1.181 89 A CA 2.061 54.110 52.037 0.020 0.000 0.627 89 A CB -0.867 18.149 19.000 0.027 0.000 0.818 89 A HN 0.447 nan 8.150 nan 0.000 0.445 90 A N -0.392 122.482 122.820 0.090 0.000 1.873 90 A HA 0.040 4.365 4.320 0.009 0.000 0.215 90 A C 2.187 179.830 177.584 0.099 0.000 1.186 90 A CA 1.360 53.477 52.037 0.133 0.000 0.616 90 A CB -0.586 18.584 19.000 0.283 0.000 0.823 90 A HN 0.456 nan 8.150 nan 0.000 0.442 91 L N -0.422 120.855 121.223 0.089 0.000 2.017 91 L HA -0.204 4.141 4.340 0.009 0.000 0.208 91 L C 2.094 178.984 176.870 0.035 0.000 1.073 91 L CA 1.599 56.474 54.840 0.059 0.000 0.745 91 L CB -0.751 41.331 42.059 0.038 0.000 0.894 91 L HN 0.299 nan 8.230 nan 0.000 0.432 92 D N 0.187 120.601 120.400 0.024 0.000 2.178 92 D HA -0.137 4.508 4.640 0.009 0.000 0.201 92 D C 2.178 178.488 176.300 0.017 0.000 0.980 92 D CA 1.370 55.380 54.000 0.016 0.000 0.842 92 D CB -0.001 40.805 40.800 0.010 0.000 0.948 92 D HN 0.304 nan 8.370 nan 0.000 0.472 93 A N -0.368 122.467 122.820 0.025 0.000 2.070 93 A HA 0.214 4.540 4.320 0.009 0.000 0.220 93 A C 1.871 179.462 177.584 0.012 0.000 1.159 93 A CA 1.901 53.951 52.037 0.022 0.000 0.656 93 A CB -0.084 18.936 19.000 0.035 0.000 0.800 93 A HN 0.338 nan 8.150 nan 0.000 0.453 94 G N -3.239 105.571 108.800 0.016 0.000 2.370 94 G HA2 0.296 4.262 3.960 0.009 0.000 0.174 94 G HA3 0.296 4.262 3.960 0.009 0.000 0.174 94 G C 0.306 175.211 174.900 0.009 0.000 1.002 94 G CA 0.062 45.164 45.100 0.004 0.000 0.730 94 G HN 1.306 nan 8.290 nan 0.000 0.497 95 A N 0.255 123.091 122.820 0.027 0.000 2.425 95 A HA 0.582 4.907 4.320 0.009 0.000 0.242 95 A C 0.903 178.504 177.584 0.029 0.000 1.077 95 A CA 1.053 53.105 52.037 0.025 0.000 0.781 95 A CB 0.349 19.376 19.000 0.046 0.000 1.020 95 A HN 0.180 nan 8.150 nan 0.000 0.494 96 D N -0.619 119.790 120.400 0.015 0.000 2.271 96 D HA 0.136 4.781 4.640 0.009 0.000 0.206 96 D C 0.007 176.331 176.300 0.040 0.000 0.967 96 D CA 1.110 55.129 54.000 0.032 0.000 0.867 96 D CB 0.368 41.179 40.800 0.019 0.000 0.960 96 D HN 0.567 nan 8.370 nan 0.000 0.509 97 D N -2.048 118.374 120.400 0.037 0.000 2.665 97 D HA 0.246 4.892 4.640 0.009 0.000 0.287 97 D C -1.885 174.472 176.300 0.095 0.000 1.266 97 D CA -0.690 53.346 54.000 0.059 0.000 0.830 97 D CB 1.382 42.197 40.800 0.026 0.000 1.356 97 D HN -0.181 nan 8.370 nan 0.000 0.437 98 Y N 0.905 121.181 120.300 -0.041 0.000 2.399 98 Y HA 0.543 5.098 4.550 0.009 0.000 0.327 98 Y C -1.822 174.047 175.900 -0.052 0.000 1.111 98 Y CA -0.706 57.364 58.100 -0.049 0.000 1.047 98 Y CB 1.064 39.506 38.460 -0.030 0.000 1.259 98 Y HN 0.346 nan 8.280 nan 0.000 0.434 99 L N 5.990 127.229 121.223 0.026 0.000 2.381 99 L HA 0.525 4.870 4.340 0.009 0.000 0.274 99 L C -0.302 176.598 176.870 0.051 0.000 0.988 99 L CA -0.783 54.090 54.840 0.054 0.000 0.824 99 L CB 2.119 44.094 42.059 -0.141 0.000 1.263 99 L HN 0.823 nan 8.230 nan 0.000 0.410 100 S N 2.938 118.773 115.700 0.224 0.000 2.601 100 S HA 0.430 4.906 4.470 0.009 0.000 0.271 100 S C -0.359 174.366 174.600 0.208 0.000 1.305 100 S CA -0.856 57.472 58.200 0.213 0.000 1.022 100 S CB 1.483 64.815 63.200 0.220 0.000 0.940 100 S HN 0.477 nan 8.310 nan 0.000 0.525 101 K N 1.966 122.485 120.400 0.198 0.000 2.156 101 K HA 0.476 4.801 4.320 0.009 0.000 0.271 101 K C -2.356 174.322 176.600 0.130 0.000 0.995 101 K CA -1.774 54.670 56.287 0.261 0.000 0.890 101 K CB 0.681 33.311 32.500 0.218 0.000 1.073 101 K HN 0.566 nan 8.250 nan 0.000 0.454 102 P HA 0.267 nan 4.420 nan 0.000 0.279 102 P C -1.063 176.299 177.300 0.102 0.000 1.252 102 P CA -0.404 62.707 63.100 0.019 0.000 0.811 102 P CB 0.460 32.106 31.700 -0.090 0.000 1.035 103 F N -1.849 118.108 119.950 0.012 0.000 2.629 103 F HA 0.753 5.286 4.527 0.009 0.000 0.316 103 F C -0.098 175.730 175.800 0.048 0.000 1.081 103 F CA -1.439 56.582 58.000 0.035 0.000 0.954 103 F CB 0.719 39.747 39.000 0.046 0.000 1.337 103 F HN 0.372 nan 8.300 nan 0.000 0.474 104 G N 1.303 110.197 108.800 0.155 0.000 2.353 104 G HA2 0.388 4.353 3.960 0.009 0.000 0.284 104 G HA3 0.388 4.353 3.960 0.009 0.000 0.284 104 G C 0.278 175.355 174.900 0.295 0.000 1.172 104 G CA -0.416 44.745 45.100 0.100 0.000 0.854 104 G HN 0.881 nan 8.290 nan 0.000 0.485 105 I N 3.043 123.750 120.570 0.228 0.000 2.264 105 I HA -0.079 4.096 4.170 0.009 0.000 0.248 105 I C 2.538 178.766 176.117 0.185 0.000 1.111 105 I CA 2.159 63.643 61.300 0.307 0.000 1.382 105 I CB -0.460 37.670 38.000 0.216 0.000 1.060 105 I HN 0.506 nan 8.210 nan 0.000 0.418 106 G N -0.520 108.354 108.800 0.123 0.000 2.418 106 G HA2 -0.314 3.652 3.960 0.009 0.000 0.217 106 G HA3 -0.314 3.652 3.960 0.009 0.000 0.217 106 G C 1.598 176.549 174.900 0.085 0.000 1.158 106 G CA 0.873 46.021 45.100 0.080 0.000 0.771 106 G HN 0.549 nan 8.290 nan 0.000 0.545 107 E N -0.245 120.024 120.200 0.114 0.000 2.051 107 E HA -0.127 4.228 4.350 0.009 0.000 0.192 107 E C 2.403 179.056 176.600 0.088 0.000 0.991 107 E CA 0.905 57.365 56.400 0.100 0.000 0.799 107 E CB -0.224 29.546 29.700 0.117 0.000 0.748 107 E HN 0.275 nan 8.360 nan 0.000 0.449 108 L N 1.445 122.742 121.223 0.125 0.000 2.013 108 L HA -0.256 4.089 4.340 0.009 0.000 0.212 108 L C 2.187 179.067 176.870 0.017 0.000 1.073 108 L CA 1.943 56.804 54.840 0.035 0.000 0.753 108 L CB -0.566 41.505 42.059 0.019 0.000 0.890 108 L HN 0.199 nan 8.230 nan 0.000 0.432 109 Q N -0.799 119.024 119.800 0.038 0.000 2.124 109 Q HA -0.145 4.201 4.340 0.009 0.000 0.202 109 Q C 2.255 178.263 176.000 0.013 0.000 0.977 109 Q CA 1.555 57.366 55.803 0.014 0.000 0.850 109 Q CB -0.383 28.362 28.738 0.012 0.000 0.901 109 Q HN 0.704 nan 8.270 nan 0.000 0.429 110 A N 1.260 124.094 122.820 0.024 0.000 1.930 110 A HA -0.176 4.150 4.320 0.009 0.000 0.217 110 A C 1.983 179.578 177.584 0.018 0.000 1.175 110 A CA 1.165 53.214 52.037 0.021 0.000 0.627 110 A CB -0.315 18.701 19.000 0.026 0.000 0.815 110 A HN 0.195 nan 8.150 nan 0.000 0.443 111 R N -0.483 120.026 120.500 0.016 0.000 2.115 111 R HA 0.013 4.358 4.340 0.009 0.000 0.230 111 R C 1.963 178.264 176.300 0.002 0.000 1.111 111 R CA 1.201 57.307 56.100 0.010 0.000 0.976 111 R CB -0.453 29.848 30.300 0.002 0.000 0.870 111 R HN 0.508 nan 8.270 nan 0.000 0.445 112 L N 0.173 121.392 121.223 -0.008 0.000 2.046 112 L HA -0.172 4.174 4.340 0.009 0.000 0.208 112 L C 2.501 179.374 176.870 0.004 0.000 1.077 112 L CA 1.457 56.290 54.840 -0.012 0.000 0.747 112 L CB -0.440 41.605 42.059 -0.023 0.000 0.896 112 L HN 0.170 nan 8.230 nan 0.000 0.432 113 R N -0.395 120.110 120.500 0.009 0.000 2.096 113 R HA -0.117 4.229 4.340 0.009 0.000 0.235 113 R C 2.261 178.578 176.300 0.028 0.000 1.127 113 R CA 1.156 57.266 56.100 0.017 0.000 0.968 113 R CB -0.551 29.757 30.300 0.013 0.000 0.861 113 R HN 0.190 nan 8.270 nan 0.000 0.440 114 V N 1.258 121.189 119.914 0.029 0.000 2.287 114 V HA -0.298 3.827 4.120 0.009 0.000 0.248 114 V C 2.506 178.642 176.094 0.070 0.000 1.053 114 V CA 2.122 64.445 62.300 0.039 0.000 1.027 114 V CB -0.814 31.031 31.823 0.035 0.000 0.646 114 V HN 0.424 nan 8.190 nan 0.000 0.447 115 A N -0.398 122.467 122.820 0.075 0.000 1.902 115 A HA -0.129 4.197 4.320 0.009 0.000 0.217 115 A C 2.222 179.910 177.584 0.172 0.000 1.181 115 A CA 1.736 53.855 52.037 0.136 0.000 0.623 115 A CB -0.514 18.503 19.000 0.027 0.000 0.818 115 A HN 0.509 nan 8.150 nan 0.000 0.443 116 L N -0.236 121.037 121.223 0.084 0.000 2.017 116 L HA -0.243 4.102 4.340 0.009 0.000 0.208 116 L C 2.897 179.817 176.870 0.083 0.000 1.073 116 L CA 1.987 56.873 54.840 0.076 0.000 0.745 116 L CB -0.580 41.503 42.059 0.039 0.000 0.894 116 L HN 0.581 nan 8.230 nan 0.000 0.432 117 R N -0.566 119.970 120.500 0.060 0.000 2.115 117 R HA -0.080 4.266 4.340 0.009 0.000 0.226 117 R C 2.230 178.545 176.300 0.024 0.000 1.100 117 R CA 0.643 56.765 56.100 0.037 0.000 0.980 117 R CB -0.376 29.937 30.300 0.022 0.000 0.875 117 R HN 0.175 nan 8.270 nan 0.000 0.445 118 R N 0.565 121.084 120.500 0.031 0.000 2.115 118 R HA -0.003 4.343 4.340 0.009 0.000 0.226 118 R C 1.434 177.611 176.300 -0.204 0.000 1.100 118 R CA 1.097 57.154 56.100 -0.071 0.000 0.980 118 R CB -0.358 29.897 30.300 -0.075 0.000 0.875 118 R HN 0.547 nan 8.270 nan 0.000 0.445 119 H N -0.712 118.359 119.070 0.002 0.000 2.526 119 H HA 0.121 4.680 4.556 0.006 0.000 0.274 119 H C 1.425 176.756 175.328 0.006 0.000 0.999 119 H CA 0.649 56.699 56.048 0.003 0.000 1.157 119 H CB 0.551 30.314 29.762 0.003 0.000 1.407 119 H HN 0.157 nan 8.280 nan 0.000 0.568 120 S N -0.473 115.267 115.700 0.067 0.000 2.517 120 S HA 0.015 4.490 4.470 0.009 0.000 0.214 120 S C 0.929 175.535 174.600 0.011 0.000 0.991 120 S CA -0.329 57.896 58.200 0.041 0.000 0.906 120 S CB 0.565 63.788 63.200 0.038 0.000 0.789 120 S HN 0.243 nan 8.310 nan 0.000 0.513 121 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 121 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 121 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 121 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 121 Q HN 0.000 nan 8.270 nan 0.000 0.481