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 2jbx_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRLKTAVYDY LNDVDITECT EXDLLCQLSN cCDFINETYA KNYDTLYDIX DATA SEQUENCE ERDILSYNIV NIKNTLTFAL RDASPSVKLA TLTLLASVIK KLNKIQHTDA DATA SEQUENCE AXFSEVIDGI VAEEQQVIGF IQKKcKY 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 0.000 174.619 174.600 0.032 0.000 1.055 3 S CA 0.000 58.219 58.200 0.032 0.000 1.107 3 S CB 0.000 63.229 63.200 0.048 0.000 0.593 4 R N -1.071 119.456 120.500 0.044 0.000 1.665 4 R HA -0.031 4.320 4.340 0.019 0.000 0.028 4 R C 1.082 177.414 176.300 0.053 0.000 0.822 4 R CA 0.925 57.049 56.100 0.041 0.000 3.520 4 R CB -1.277 29.041 30.300 0.029 0.000 0.749 4 R HN 0.418 nan 8.270 nan 0.000 0.579 5 L N 2.864 124.121 121.223 0.055 0.000 2.044 5 L HA 0.103 4.455 4.340 0.019 0.000 0.205 5 L C 2.190 179.119 176.870 0.098 0.000 1.075 5 L CA 2.390 57.267 54.840 0.063 0.000 0.747 5 L CB -0.556 41.536 42.059 0.055 0.000 0.903 5 L HN 0.312 nan 8.230 nan 0.000 0.435 6 K N -1.328 119.143 120.400 0.118 0.000 2.057 6 K HA -0.150 4.182 4.320 0.019 0.000 0.206 6 K C 1.848 178.608 176.600 0.268 0.000 1.050 6 K CA 1.805 58.211 56.287 0.198 0.000 0.935 6 K CB -0.164 32.443 32.500 0.178 0.000 0.715 6 K HN 0.413 nan 8.250 nan 0.000 0.439 7 T N 0.968 115.615 114.554 0.154 0.000 2.652 7 T HA -0.186 4.176 4.350 0.019 0.000 0.267 7 T C 1.907 176.714 174.700 0.178 0.000 1.039 7 T CA 1.594 63.776 62.100 0.136 0.000 1.153 7 T CB -0.435 68.475 68.868 0.070 0.000 0.863 7 T HN 0.421 nan 8.240 nan 0.000 0.428 8 A N 1.283 124.183 122.820 0.134 0.000 1.940 8 A HA -0.089 4.242 4.320 0.019 0.000 0.219 8 A C 2.671 180.362 177.584 0.179 0.000 1.176 8 A CA 1.973 54.086 52.037 0.128 0.000 0.631 8 A CB -1.094 17.949 19.000 0.072 0.000 0.814 8 A HN 0.512 nan 8.150 nan 0.000 0.446 9 V N -2.635 117.388 119.914 0.181 0.000 2.667 9 V HA -0.185 3.947 4.120 0.019 0.000 0.252 9 V C 2.078 178.249 176.094 0.129 0.000 1.065 9 V CA 1.798 64.196 62.300 0.163 0.000 1.083 9 V CB -1.023 30.851 31.823 0.085 0.000 0.692 9 V HN 0.537 nan 8.190 nan 0.000 0.468 10 Y N 1.696 122.066 120.300 0.116 0.000 2.089 10 Y HA -0.136 4.426 4.550 0.020 0.000 0.282 10 Y C 2.683 178.641 175.900 0.097 0.000 1.139 10 Y CA 2.430 60.588 58.100 0.097 0.000 1.123 10 Y CB -0.490 38.016 38.460 0.076 0.000 0.980 10 Y HN 0.282 nan 8.280 nan 0.000 0.493 11 D N -1.002 119.562 120.400 0.273 0.000 2.149 11 D HA -0.248 4.403 4.640 0.019 0.000 0.198 11 D C 1.879 178.277 176.300 0.162 0.000 0.990 11 D CA 1.458 55.568 54.000 0.184 0.000 0.839 11 D CB -0.869 40.023 40.800 0.154 0.000 0.948 11 D HN 0.351 nan 8.370 nan 0.000 0.460 12 Y N 1.623 121.963 120.300 0.068 0.000 2.053 12 Y HA -0.225 4.336 4.550 0.019 0.000 0.277 12 Y C 2.303 178.218 175.900 0.026 0.000 1.159 12 Y CA 1.442 59.565 58.100 0.038 0.000 1.125 12 Y CB -0.624 37.851 38.460 0.026 0.000 0.969 12 Y HN -0.085 nan 8.280 nan 0.000 0.492 13 L N -0.199 120.951 121.223 -0.121 0.000 2.056 13 L HA -0.224 4.127 4.340 0.019 0.000 0.207 13 L C 1.709 178.516 176.870 -0.105 0.000 1.078 13 L CA 1.913 56.638 54.840 -0.191 0.000 0.749 13 L CB -0.664 41.316 42.059 -0.130 0.000 0.901 13 L HN 0.217 nan 8.230 nan 0.000 0.433 14 N N -0.421 118.278 118.700 -0.000 0.000 2.521 14 N HA -0.101 4.651 4.740 0.019 0.000 0.188 14 N C -0.380 175.147 175.510 0.028 0.000 1.146 14 N CA 0.128 53.209 53.050 0.052 0.000 0.893 14 N CB -0.044 38.520 38.487 0.128 0.000 0.975 14 N HN 0.182 nan 8.380 nan 0.000 0.451 15 D N 0.450 120.833 120.400 -0.029 0.000 3.082 15 D HA -0.166 4.486 4.640 0.019 0.000 0.234 15 D C -1.181 175.131 176.300 0.020 0.000 1.159 15 D CA 0.286 54.263 54.000 -0.037 0.000 0.875 15 D CB -0.839 39.929 40.800 -0.054 0.000 0.946 15 D HN -0.125 nan 8.370 nan 0.000 0.411 16 V N 2.776 122.717 119.914 0.045 0.000 2.472 16 V HA 0.307 4.438 4.120 0.019 0.000 0.290 16 V C 0.723 176.849 176.094 0.055 0.000 1.037 16 V CA -0.920 61.413 62.300 0.056 0.000 0.908 16 V CB 1.739 33.605 31.823 0.073 0.000 0.985 16 V HN 0.307 nan 8.190 nan 0.000 0.454 17 D N 3.466 123.892 120.400 0.044 0.000 2.506 17 D HA 0.128 4.779 4.640 0.019 0.000 0.234 17 D C 0.723 177.051 176.300 0.047 0.000 1.143 17 D CA 0.331 54.356 54.000 0.042 0.000 0.871 17 D CB 0.606 41.425 40.800 0.032 0.000 1.190 17 D HN 0.354 nan 8.370 nan 0.000 0.459 18 I N 0.605 121.203 120.570 0.047 0.000 3.279 18 I HA -0.257 3.925 4.170 0.019 0.000 0.294 18 I C 1.461 177.598 176.117 0.034 0.000 1.263 18 I CA 0.632 61.958 61.300 0.042 0.000 1.389 18 I CB -0.555 37.466 38.000 0.035 0.000 1.329 18 I HN 0.608 nan 8.210 nan 0.000 0.594 19 T N -0.706 113.865 114.554 0.030 0.000 3.978 19 T HA -0.252 4.109 4.350 0.019 0.000 0.339 19 T C 0.364 175.080 174.700 0.026 0.000 0.764 19 T CA 1.618 63.733 62.100 0.025 0.000 1.874 19 T CB -1.688 67.192 68.868 0.020 0.000 1.901 19 T HN 0.931 nan 8.240 nan 0.000 0.814 20 E N -1.790 118.429 120.200 0.032 0.000 2.653 20 E HA 0.225 4.586 4.350 0.019 0.000 0.218 20 E C 0.438 177.063 176.600 0.040 0.000 0.911 20 E CA -0.280 56.140 56.400 0.033 0.000 1.355 20 E CB 0.892 30.612 29.700 0.034 0.000 1.314 20 E HN 0.619 nan 8.360 nan 0.000 0.686 21 C N 2.228 121.555 119.300 0.046 0.000 2.555 21 C HA 0.084 4.555 4.460 0.019 0.000 0.385 21 C C 2.408 177.422 174.990 0.040 0.000 1.296 21 C CA 0.745 59.794 59.018 0.053 0.000 1.757 21 C CB -0.171 27.607 27.740 0.062 0.000 2.445 21 C HN 0.532 nan 8.230 nan 0.000 0.571 22 T N 2.504 117.082 114.554 0.039 0.000 2.915 22 T HA -0.020 4.341 4.350 0.019 0.000 0.269 22 T C 0.718 175.436 174.700 0.029 0.000 1.071 22 T CA 1.441 63.559 62.100 0.030 0.000 1.132 22 T CB -0.023 68.861 68.868 0.026 0.000 0.878 22 T HN 0.808 nan 8.240 nan 0.000 0.479 26 L N 2.555 123.775 121.223 -0.004 0.000 2.131 26 L HA 0.128 4.479 4.340 0.019 0.000 0.210 26 L C 2.360 179.215 176.870 -0.025 0.000 1.092 26 L CA 1.340 56.171 54.840 -0.014 0.000 0.759 26 L CB -0.915 41.145 42.059 0.002 0.000 0.903 26 L HN 0.370 nan 8.230 nan 0.000 0.435 27 L N -1.461 119.760 121.223 -0.002 0.000 1.976 27 L HA -0.318 4.034 4.340 0.019 0.000 0.209 27 L C 2.533 179.378 176.870 -0.042 0.000 1.071 27 L CA 2.178 57.020 54.840 0.003 0.000 0.746 27 L CB -0.608 41.487 42.059 0.060 0.000 0.890 27 L HN 0.384 nan 8.230 nan 0.000 0.432 28 C N 0.346 119.636 119.300 -0.018 0.000 2.336 28 C HA -0.284 4.187 4.460 0.019 0.000 0.275 28 C C 2.690 177.637 174.990 -0.072 0.000 1.175 28 C CA 1.545 60.547 59.018 -0.027 0.000 1.771 28 C CB -1.295 26.435 27.740 -0.015 0.000 2.030 28 C HN 0.615 nan 8.230 nan 0.000 0.442 29 Q N 0.009 119.762 119.800 -0.078 0.000 2.133 29 Q HA -0.242 4.110 4.340 0.019 0.000 0.208 29 Q C 2.192 178.102 176.000 -0.149 0.000 0.991 29 Q CA 1.597 57.337 55.803 -0.106 0.000 0.867 29 Q CB -0.395 28.284 28.738 -0.098 0.000 0.911 29 Q HN 0.676 nan 8.270 nan 0.000 0.417 30 L N -0.107 121.007 121.223 -0.182 0.000 1.997 30 L HA -0.294 4.058 4.340 0.019 0.000 0.216 30 L C 2.624 179.240 176.870 -0.422 0.000 1.074 30 L CA 1.489 56.150 54.840 -0.298 0.000 0.763 30 L CB -0.472 41.350 42.059 -0.395 0.000 0.890 30 L HN 0.243 nan 8.230 nan 0.000 0.434 31 S N -0.671 114.763 115.700 -0.442 0.000 2.383 31 S HA -0.142 4.339 4.470 0.019 0.000 0.227 31 S C 1.641 176.189 174.600 -0.087 0.000 1.026 31 S CA 1.258 59.285 58.200 -0.289 0.000 0.981 31 S CB -0.219 62.976 63.200 -0.008 0.000 0.818 31 S HN 0.435 nan 8.310 nan 0.000 0.472 32 N N 1.371 120.024 118.700 -0.079 0.000 2.004 32 N HA -0.127 4.624 4.740 0.019 0.000 0.196 32 N C 2.064 177.567 175.510 -0.013 0.000 1.064 32 N CA 1.506 54.534 53.050 -0.035 0.000 0.855 32 N CB -1.546 36.905 38.487 -0.060 0.000 1.056 32 N HN 0.497 nan 8.380 nan 0.000 0.423 33 c N 1.268 119.818 118.600 -0.084 0.000 2.363 33 c HA -0.253 4.328 4.570 0.019 0.000 0.274 33 c C 3.095 177.231 174.090 0.077 0.000 1.183 33 c CA 0.969 57.255 56.329 -0.072 0.000 1.771 33 c CB -1.310 41.076 42.510 -0.206 0.000 2.059 33 c HN 0.575 nan 8.230 nan 0.000 0.455 34 C N 0.574 119.879 119.300 0.008 0.000 2.359 34 C HA -0.143 4.328 4.460 0.019 0.000 0.277 34 C C 2.307 177.337 174.990 0.067 0.000 1.192 34 C CA 1.862 60.907 59.018 0.046 0.000 1.759 34 C CB -1.422 26.316 27.740 -0.003 0.000 2.038 34 C HN 0.658 nan 8.230 nan 0.000 0.448 35 D N -0.225 120.211 120.400 0.060 0.000 2.126 35 D HA -0.198 4.453 4.640 0.019 0.000 0.190 35 D C 1.736 178.062 176.300 0.044 0.000 1.001 35 D CA 1.617 55.641 54.000 0.040 0.000 0.841 35 D CB -0.812 40.016 40.800 0.047 0.000 0.949 35 D HN 0.538 nan 8.370 nan 0.000 0.446 36 F N 1.624 121.554 119.950 -0.033 0.000 2.063 36 F HA -0.264 4.270 4.527 0.012 0.000 0.298 36 F C 2.312 178.122 175.800 0.016 0.000 1.109 36 F CA 1.431 59.418 58.000 -0.021 0.000 1.212 36 F CB -0.390 38.592 39.000 -0.029 0.000 0.973 36 F HN -0.092 nan 8.300 nan 0.000 0.480 37 I N 0.329 121.081 120.570 0.303 0.000 2.069 37 I HA -0.427 3.754 4.170 0.019 0.000 0.237 37 I C 2.292 178.414 176.117 0.007 0.000 1.053 37 I CA 2.092 63.548 61.300 0.259 0.000 1.311 37 I CB -0.972 37.198 38.000 0.284 0.000 1.030 37 I HN 0.249 nan 8.210 nan 0.000 0.398 38 N N 0.770 119.369 118.700 -0.168 0.000 2.184 38 N HA -0.217 4.534 4.740 0.019 0.000 0.190 38 N C 1.640 177.012 175.510 -0.230 0.000 1.011 38 N CA 1.395 54.230 53.050 -0.358 0.000 0.867 38 N CB -0.058 38.272 38.487 -0.263 0.000 0.993 38 N HN 0.362 nan 8.380 nan 0.000 0.433 39 E N -0.852 119.218 120.200 -0.215 0.000 2.001 39 E HA -0.118 4.243 4.350 0.019 0.000 0.193 39 E C 1.862 178.284 176.600 -0.298 0.000 0.994 39 E CA 1.726 57.975 56.400 -0.251 0.000 0.815 39 E CB -1.130 28.375 29.700 -0.325 0.000 0.770 39 E HN 0.513 nan 8.360 nan 0.000 0.453 40 T N -1.406 112.865 114.554 -0.471 0.000 3.118 40 T HA -0.086 4.275 4.350 0.019 0.000 0.260 40 T C 0.614 174.854 174.700 -0.766 0.000 1.139 40 T CA 0.432 62.145 62.100 -0.644 0.000 1.085 40 T CB -0.233 68.132 68.868 -0.838 0.000 0.934 40 T HN 0.137 nan 8.240 nan 0.000 0.518 41 Y N -0.212 120.086 120.300 -0.004 0.000 2.715 41 Y HA 0.685 5.240 4.550 0.009 0.000 0.255 41 Y C 1.964 177.998 175.900 0.223 0.000 1.139 41 Y CA -0.661 57.524 58.100 0.142 0.000 1.151 41 Y CB -0.210 38.421 38.460 0.286 0.000 1.201 41 Y HN 0.210 nan 8.280 nan 0.000 0.556 42 A N 1.102 124.012 122.820 0.150 0.000 1.896 42 A HA -0.313 4.018 4.320 0.019 0.000 0.220 42 A C 2.316 180.014 177.584 0.191 0.000 1.206 42 A CA 2.220 54.338 52.037 0.134 0.000 0.647 42 A CB -0.373 18.636 19.000 0.015 0.000 0.828 42 A HN 0.443 nan 8.150 nan 0.000 0.455 43 K N -0.631 119.847 120.400 0.130 0.000 2.049 43 K HA -0.296 4.035 4.320 0.019 0.000 0.219 43 K C 1.740 178.409 176.600 0.115 0.000 1.056 43 K CA 2.207 58.555 56.287 0.102 0.000 0.946 43 K CB -0.605 31.942 32.500 0.078 0.000 0.723 43 K HN 0.661 nan 8.250 nan 0.000 0.453 44 N N -0.357 118.431 118.700 0.146 0.000 2.223 44 N HA -0.140 4.611 4.740 0.019 0.000 0.185 44 N C 1.690 177.115 175.510 -0.143 0.000 1.016 44 N CA 1.231 54.278 53.050 -0.005 0.000 0.863 44 N CB -0.201 38.256 38.487 -0.050 0.000 0.983 44 N HN 0.257 nan 8.380 nan 0.000 0.429 45 Y N 0.845 121.184 120.300 0.065 0.000 2.206 45 Y HA -0.020 4.540 4.550 0.017 0.000 0.292 45 Y C 1.824 177.770 175.900 0.077 0.000 1.123 45 Y CA 0.766 58.906 58.100 0.066 0.000 1.142 45 Y CB -0.350 38.146 38.460 0.059 0.000 1.006 45 Y HN -0.031 nan 8.280 nan 0.000 0.518 46 D N -0.503 120.014 120.400 0.194 0.000 2.133 46 D HA -0.202 4.449 4.640 0.019 0.000 0.192 46 D C 2.194 178.565 176.300 0.118 0.000 1.001 46 D CA 2.489 56.562 54.000 0.122 0.000 0.844 46 D CB -0.719 40.127 40.800 0.077 0.000 0.944 46 D HN 0.437 nan 8.370 nan 0.000 0.447 47 T N -1.257 113.338 114.554 0.068 0.000 2.896 47 T HA -0.016 4.345 4.350 0.019 0.000 0.263 47 T C 2.007 176.716 174.700 0.015 0.000 1.050 47 T CA 0.145 62.266 62.100 0.034 0.000 1.140 47 T CB -0.254 68.617 68.868 0.004 0.000 0.877 47 T HN -0.003 nan 8.240 nan 0.000 0.457 48 L N 0.191 121.407 121.223 -0.013 0.000 1.994 48 L HA 0.005 4.357 4.340 0.019 0.000 0.208 48 L C 2.457 179.337 176.870 0.017 0.000 1.071 48 L CA 1.948 56.761 54.840 -0.045 0.000 0.745 48 L CB -1.306 40.675 42.059 -0.129 0.000 0.892 48 L HN 0.307 nan 8.230 nan 0.000 0.431 49 Y N 1.692 121.978 120.300 -0.023 0.000 2.069 49 Y HA -0.336 4.224 4.550 0.017 0.000 0.278 49 Y C 2.409 178.301 175.900 -0.013 0.000 1.175 49 Y CA 2.188 60.285 58.100 -0.005 0.000 1.134 49 Y CB -0.314 38.161 38.460 0.025 0.000 0.965 49 Y HN 0.346 nan 8.280 nan 0.000 0.498 50 D N 0.673 121.197 120.400 0.208 0.000 2.149 50 D HA -0.175 4.477 4.640 0.019 0.000 0.198 50 D C 1.291 177.567 176.300 -0.040 0.000 0.990 50 D CA 1.147 55.208 54.000 0.102 0.000 0.839 50 D CB -0.492 40.376 40.800 0.113 0.000 0.948 50 D HN 0.240 nan 8.370 nan 0.000 0.460 54 R N 1.482 121.917 120.500 -0.108 0.000 2.083 54 R HA -0.098 4.253 4.340 0.019 0.000 0.237 54 R C 1.301 177.569 176.300 -0.053 0.000 1.137 54 R CA 1.848 57.912 56.100 -0.061 0.000 0.951 54 R CB -0.633 29.640 30.300 -0.046 0.000 0.851 54 R HN 0.280 nan 8.270 nan 0.000 0.434 55 D N 0.575 120.931 120.400 -0.073 0.000 2.149 55 D HA -0.023 4.628 4.640 0.019 0.000 0.201 55 D C 2.127 178.387 176.300 -0.065 0.000 0.972 55 D CA 0.652 54.617 54.000 -0.059 0.000 0.835 55 D CB -0.192 40.567 40.800 -0.068 0.000 0.966 55 D HN 0.181 nan 8.370 nan 0.000 0.476 56 I N 1.141 121.647 120.570 -0.107 0.000 2.058 56 I HA -0.219 3.963 4.170 0.019 0.000 0.235 56 I C 1.213 177.327 176.117 -0.006 0.000 1.053 56 I CA 0.642 61.885 61.300 -0.096 0.000 1.313 56 I CB -0.586 37.307 38.000 -0.177 0.000 1.039 56 I HN -0.074 nan 8.210 nan 0.000 0.396 57 L N 0.890 122.111 121.223 -0.003 0.000 2.473 57 L HA -0.107 4.245 4.340 0.019 0.000 0.280 57 L C 1.666 178.572 176.870 0.060 0.000 1.266 57 L CA 0.762 55.629 54.840 0.045 0.000 0.824 57 L CB -0.039 42.033 42.059 0.022 0.000 1.091 57 L HN 0.633 nan 8.230 nan 0.000 0.534 58 S N -0.018 115.731 115.700 0.081 0.000 2.524 58 S HA -0.398 4.083 4.470 0.019 0.000 0.249 58 S C 0.500 175.200 174.600 0.167 0.000 1.261 58 S CA 1.160 59.413 58.200 0.088 0.000 1.551 58 S CB -1.751 61.475 63.200 0.044 0.000 1.976 58 S HN 1.121 nan 8.310 nan 0.000 0.639 59 Y N 1.331 121.634 120.300 0.005 0.000 3.168 59 Y HA -0.164 4.398 4.550 0.020 0.000 0.207 59 Y C 0.209 176.118 175.900 0.014 0.000 1.280 59 Y CA 0.830 58.939 58.100 0.015 0.000 1.235 59 Y CB -1.720 36.747 38.460 0.012 0.000 1.370 59 Y HN 0.692 nan 8.280 nan 0.000 0.537 60 N N 2.104 120.807 118.700 0.004 0.000 2.968 60 N HA 0.076 4.827 4.740 0.019 0.000 0.271 60 N C 1.241 176.723 175.510 -0.046 0.000 1.174 60 N CA 0.051 53.101 53.050 0.000 0.000 1.096 60 N CB 0.006 38.491 38.487 -0.003 0.000 1.403 60 N HN 0.386 nan 8.380 nan 0.000 0.522 61 I N 1.669 122.196 120.570 -0.071 0.000 2.194 61 I HA -0.269 3.912 4.170 0.019 0.000 0.246 61 I C 2.121 178.221 176.117 -0.028 0.000 1.093 61 I CA 0.936 62.173 61.300 -0.105 0.000 1.355 61 I CB -0.806 37.113 38.000 -0.135 0.000 1.046 61 I HN 0.223 nan 8.210 nan 0.000 0.413 62 V N 1.214 121.119 119.914 -0.014 0.000 2.270 62 V HA -0.242 3.890 4.120 0.019 0.000 0.245 62 V C 2.229 178.330 176.094 0.012 0.000 1.043 62 V CA 1.791 64.092 62.300 0.002 0.000 1.014 62 V CB -0.838 30.986 31.823 0.002 0.000 0.645 62 V HN 0.389 nan 8.190 nan 0.000 0.447 63 N N 0.179 118.880 118.700 0.002 0.000 2.166 63 N HA -0.060 4.692 4.740 0.019 0.000 0.186 63 N C 1.744 177.252 175.510 -0.003 0.000 1.019 63 N CA 1.436 54.483 53.050 -0.005 0.000 0.856 63 N CB -0.318 38.157 38.487 -0.020 0.000 0.993 63 N HN 0.466 nan 8.380 nan 0.000 0.426 64 I N 1.265 121.839 120.570 0.006 0.000 2.202 64 I HA -0.230 3.951 4.170 0.019 0.000 0.242 64 I C 2.251 178.403 176.117 0.059 0.000 1.091 64 I CA 1.082 62.390 61.300 0.013 0.000 1.368 64 I CB -0.154 37.862 38.000 0.026 0.000 1.058 64 I HN 0.024 nan 8.210 nan 0.000 0.410 65 K N 0.739 121.212 120.400 0.122 0.000 2.044 65 K HA -0.211 4.121 4.320 0.019 0.000 0.210 65 K C 1.944 178.590 176.600 0.076 0.000 1.049 65 K CA 1.850 58.215 56.287 0.130 0.000 0.927 65 K CB -0.247 32.310 32.500 0.094 0.000 0.713 65 K HN 0.312 nan 8.250 nan 0.000 0.443 66 N N -0.022 118.711 118.700 0.054 0.000 2.244 66 N HA -0.100 4.651 4.740 0.019 0.000 0.183 66 N C 1.694 177.244 175.510 0.068 0.000 1.016 66 N CA 1.398 54.483 53.050 0.058 0.000 0.866 66 N CB -0.508 38.006 38.487 0.045 0.000 0.980 66 N HN 0.194 nan 8.380 nan 0.000 0.430 67 T N 1.563 116.134 114.554 0.028 0.000 2.746 67 T HA -0.003 4.359 4.350 0.019 0.000 0.267 67 T C 1.971 176.697 174.700 0.043 0.000 1.039 67 T CA 0.735 62.836 62.100 0.003 0.000 1.142 67 T CB -0.065 68.775 68.868 -0.047 0.000 0.866 67 T HN 0.179 nan 8.240 nan 0.000 0.444 68 L N 0.165 121.408 121.223 0.033 0.000 2.477 68 L HA 0.093 4.444 4.340 0.019 0.000 0.220 68 L C 2.518 179.419 176.870 0.051 0.000 1.106 68 L CA 0.727 55.579 54.840 0.019 0.000 0.851 68 L CB -0.310 41.733 42.059 -0.027 0.000 0.994 68 L HN 0.239 nan 8.230 nan 0.000 0.462 69 T N -0.669 113.929 114.554 0.074 0.000 3.044 69 T HA -0.055 4.307 4.350 0.019 0.000 0.255 69 T C 1.503 176.239 174.700 0.060 0.000 1.073 69 T CA 0.296 62.430 62.100 0.056 0.000 1.125 69 T CB -0.024 68.875 68.868 0.051 0.000 0.908 69 T HN 0.186 nan 8.240 nan 0.000 0.480 70 F N 2.774 122.709 119.950 -0.026 0.000 2.091 70 F HA -0.121 4.413 4.527 0.012 0.000 0.299 70 F C 2.297 178.075 175.800 -0.037 0.000 1.103 70 F CA 1.384 59.365 58.000 -0.030 0.000 1.228 70 F CB -0.656 38.322 39.000 -0.036 0.000 0.984 70 F HN 0.154 nan 8.300 nan 0.000 0.477 71 A N 1.226 124.166 122.820 0.199 0.000 1.834 71 A HA -0.139 4.192 4.320 0.019 0.000 0.216 71 A C 2.169 179.718 177.584 -0.058 0.000 1.203 71 A CA 1.959 54.044 52.037 0.081 0.000 0.621 71 A CB -1.350 17.692 19.000 0.070 0.000 0.841 71 A HN 0.467 nan 8.150 nan 0.000 0.446 72 L N -1.713 119.489 121.223 -0.036 0.000 1.981 72 L HA -0.294 4.057 4.340 0.019 0.000 0.243 72 L C 1.825 178.646 176.870 -0.082 0.000 1.088 72 L CA 1.833 56.644 54.840 -0.049 0.000 0.849 72 L CB -0.902 41.143 42.059 -0.023 0.000 0.914 72 L HN 0.628 nan 8.230 nan 0.000 0.429 73 R N -0.356 120.097 120.500 -0.079 0.000 3.726 73 R HA -0.244 4.108 4.340 0.019 0.000 0.510 73 R C 0.234 176.489 176.300 -0.074 0.000 0.241 73 R CA 1.708 57.755 56.100 -0.089 0.000 1.592 73 R CB -1.877 28.339 30.300 -0.140 0.000 0.955 73 R HN 0.457 nan 8.270 nan 0.000 0.585 74 D N 2.234 122.586 120.400 -0.081 0.000 2.801 74 D HA 0.445 5.096 4.640 0.019 0.000 0.232 74 D C 0.123 176.380 176.300 -0.073 0.000 1.128 74 D CA 0.546 54.506 54.000 -0.066 0.000 1.003 74 D CB -0.075 40.689 40.800 -0.060 0.000 1.110 74 D HN 0.603 nan 8.370 nan 0.000 0.477 75 A N 0.806 123.582 122.820 -0.073 0.000 2.313 75 A HA 0.511 4.843 4.320 0.019 0.000 0.261 75 A C 0.806 178.337 177.584 -0.089 0.000 1.090 75 A CA -0.601 51.387 52.037 -0.081 0.000 0.807 75 A CB 0.469 19.424 19.000 -0.076 0.000 1.055 75 A HN 0.344 nan 8.150 nan 0.000 0.492 76 S N 0.442 116.075 115.700 -0.111 0.000 2.610 76 S HA 0.432 4.913 4.470 0.019 0.000 0.273 76 S C -2.042 172.437 174.600 -0.202 0.000 1.274 76 S CA -1.012 57.101 58.200 -0.144 0.000 1.023 76 S CB 0.944 64.050 63.200 -0.155 0.000 0.962 76 S HN 0.381 nan 8.310 nan 0.000 0.523 77 P HA -0.188 nan 4.420 nan 0.000 0.218 77 P C 1.569 178.507 177.300 -0.602 0.000 1.147 77 P CA 1.810 64.699 63.100 -0.353 0.000 0.827 77 P CB -0.199 31.284 31.700 -0.360 0.000 0.778 78 S N -1.140 114.145 115.700 -0.690 0.000 2.355 78 S HA -0.128 4.354 4.470 0.019 0.000 0.222 78 S C 2.070 176.532 174.600 -0.230 0.000 1.031 78 S CA 1.254 59.090 58.200 -0.606 0.000 0.993 78 S CB -1.723 61.232 63.200 -0.408 0.000 0.859 78 S HN 0.117 nan 8.310 nan 0.000 0.453 79 V N 2.245 122.050 119.914 -0.181 0.000 2.548 79 V HA -0.083 4.049 4.120 0.019 0.000 0.249 79 V C 2.209 178.271 176.094 -0.053 0.000 1.055 79 V CA 1.722 63.961 62.300 -0.102 0.000 1.065 79 V CB -0.789 30.978 31.823 -0.094 0.000 0.681 79 V HN 0.439 nan 8.190 nan 0.000 0.462 80 K N -0.383 119.974 120.400 -0.072 0.000 2.173 80 K HA -0.196 4.136 4.320 0.019 0.000 0.207 80 K C 1.938 178.553 176.600 0.026 0.000 1.046 80 K CA 2.058 58.328 56.287 -0.028 0.000 0.929 80 K CB -0.259 32.215 32.500 -0.043 0.000 0.720 80 K HN 0.460 nan 8.250 nan 0.000 0.453 81 L N -0.658 120.598 121.223 0.055 0.000 2.416 81 L HA 0.051 4.402 4.340 0.019 0.000 0.216 81 L C 2.197 179.162 176.870 0.159 0.000 1.098 81 L CA 0.218 55.136 54.840 0.130 0.000 0.840 81 L CB -0.086 42.116 42.059 0.238 0.000 0.981 81 L HN 0.102 nan 8.230 nan 0.000 0.462 82 A N 0.185 123.095 122.820 0.150 0.000 1.828 82 A HA -0.226 4.105 4.320 0.019 0.000 0.215 82 A C 2.311 180.029 177.584 0.224 0.000 1.203 82 A CA 2.536 54.722 52.037 0.249 0.000 0.614 82 A CB -1.184 17.886 19.000 0.117 0.000 0.844 82 A HN 0.364 nan 8.150 nan 0.000 0.445 83 T N 0.225 114.834 114.554 0.093 0.000 2.760 83 T HA -0.221 4.141 4.350 0.019 0.000 0.269 83 T C 1.762 176.504 174.700 0.069 0.000 1.047 83 T CA 1.660 63.793 62.100 0.055 0.000 1.139 83 T CB -0.470 68.408 68.868 0.015 0.000 0.855 83 T HN 0.311 nan 8.240 nan 0.000 0.471 84 L N 0.672 121.948 121.223 0.090 0.000 2.027 84 L HA -0.011 4.340 4.340 0.019 0.000 0.206 84 L C 2.697 179.655 176.870 0.146 0.000 1.074 84 L CA 1.906 56.805 54.840 0.099 0.000 0.745 84 L CB -1.197 40.927 42.059 0.108 0.000 0.898 84 L HN 0.161 nan 8.230 nan 0.000 0.433 85 T N -0.900 113.764 114.554 0.184 0.000 2.746 85 T HA -0.153 4.209 4.350 0.019 0.000 0.267 85 T C 1.834 176.641 174.700 0.178 0.000 1.039 85 T CA 1.477 63.681 62.100 0.173 0.000 1.142 85 T CB -0.303 68.605 68.868 0.067 0.000 0.866 85 T HN 0.256 nan 8.240 nan 0.000 0.444 86 L N 1.556 122.957 121.223 0.296 0.000 1.963 86 L HA -0.059 4.292 4.340 0.019 0.000 0.220 86 L C 2.297 179.201 176.870 0.058 0.000 1.076 86 L CA 1.767 56.746 54.840 0.232 0.000 0.772 86 L CB -1.159 40.991 42.059 0.153 0.000 0.892 86 L HN 0.293 nan 8.230 nan 0.000 0.435 87 L N -0.856 120.356 121.223 -0.019 0.000 2.137 87 L HA -0.282 4.069 4.340 0.019 0.000 0.213 87 L C 2.455 179.243 176.870 -0.136 0.000 1.085 87 L CA 1.842 56.589 54.840 -0.156 0.000 0.760 87 L CB -0.807 41.151 42.059 -0.168 0.000 0.893 87 L HN 0.516 nan 8.230 nan 0.000 0.434 88 A N -0.683 122.109 122.820 -0.046 0.000 1.865 88 A HA -0.210 4.121 4.320 0.019 0.000 0.217 88 A C 2.395 179.942 177.584 -0.062 0.000 1.191 88 A CA 2.155 54.142 52.037 -0.082 0.000 0.623 88 A CB -0.661 18.302 19.000 -0.061 0.000 0.826 88 A HN 0.562 nan 8.150 nan 0.000 0.444 89 S N -0.207 115.493 115.700 0.001 0.000 2.345 89 S HA -0.117 4.365 4.470 0.019 0.000 0.220 89 S C 1.870 176.492 174.600 0.038 0.000 1.031 89 S CA 1.234 59.456 58.200 0.038 0.000 0.996 89 S CB -0.925 62.335 63.200 0.100 0.000 0.882 89 S HN 0.315 nan 8.310 nan 0.000 0.445 90 V N 2.784 122.702 119.914 0.008 0.000 2.257 90 V HA -0.304 3.828 4.120 0.019 0.000 0.257 90 V C 2.159 178.201 176.094 -0.088 0.000 1.077 90 V CA 2.132 64.388 62.300 -0.074 0.000 1.063 90 V CB -0.861 30.836 31.823 -0.210 0.000 0.664 90 V HN 0.466 nan 8.190 nan 0.000 0.450 91 I N -0.767 119.727 120.570 -0.127 0.000 2.286 91 I HA -0.196 3.985 4.170 0.019 0.000 0.248 91 I C 2.575 178.696 176.117 0.007 0.000 1.115 91 I CA 1.241 62.511 61.300 -0.051 0.000 1.392 91 I CB -0.446 37.516 38.000 -0.062 0.000 1.065 91 I HN 0.313 nan 8.210 nan 0.000 0.418 92 K N 1.148 121.547 120.400 -0.001 0.000 2.026 92 K HA -0.157 4.175 4.320 0.019 0.000 0.208 92 K C 1.996 178.631 176.600 0.058 0.000 1.048 92 K CA 1.225 57.525 56.287 0.022 0.000 0.929 92 K CB -0.475 32.029 32.500 0.007 0.000 0.713 92 K HN 0.312 nan 8.250 nan 0.000 0.439 93 K N 1.330 121.779 120.400 0.081 0.000 2.057 93 K HA -0.048 4.283 4.320 0.019 0.000 0.207 93 K C 2.432 179.100 176.600 0.112 0.000 1.049 93 K CA 0.922 57.273 56.287 0.107 0.000 0.931 93 K CB -0.804 31.785 32.500 0.148 0.000 0.714 93 K HN 0.166 nan 8.250 nan 0.000 0.440 94 L N 1.568 122.855 121.223 0.107 0.000 2.129 94 L HA -0.212 4.139 4.340 0.019 0.000 0.212 94 L C 2.178 179.164 176.870 0.194 0.000 1.087 94 L CA 1.040 55.986 54.840 0.177 0.000 0.757 94 L CB -0.616 41.521 42.059 0.131 0.000 0.896 94 L HN 0.204 nan 8.230 nan 0.000 0.434 95 N N 0.584 119.361 118.700 0.129 0.000 2.188 95 N HA -0.144 4.608 4.740 0.019 0.000 0.184 95 N C 1.607 177.186 175.510 0.116 0.000 1.018 95 N CA 1.173 54.296 53.050 0.121 0.000 0.858 95 N CB -0.052 38.497 38.487 0.103 0.000 0.989 95 N HN 0.331 nan 8.380 nan 0.000 0.426 96 K N -0.032 120.427 120.400 0.099 0.000 2.574 96 K HA 0.089 4.420 4.320 0.019 0.000 0.193 96 K C 1.141 177.789 176.600 0.080 0.000 1.035 96 K CA 0.490 56.826 56.287 0.082 0.000 0.982 96 K CB 0.343 32.886 32.500 0.072 0.000 0.795 96 K HN 0.251 nan 8.250 nan 0.000 0.491 97 I N -1.276 119.354 120.570 0.100 0.000 4.607 97 I HA 0.022 4.203 4.170 0.019 0.000 0.324 97 I C -0.108 176.031 176.117 0.035 0.000 1.279 97 I CA -0.163 61.186 61.300 0.082 0.000 1.286 97 I CB 0.923 39.003 38.000 0.133 0.000 1.265 97 I HN 0.003 nan 8.210 nan 0.000 0.446 98 Q N 0.979 120.819 119.800 0.067 0.000 2.613 98 Q HA 0.063 4.414 4.340 0.019 0.000 0.231 98 Q C -0.987 175.074 176.000 0.103 0.000 0.879 98 Q CA -0.565 55.243 55.803 0.008 0.000 1.083 98 Q CB 0.848 29.446 28.738 -0.234 0.000 1.588 98 Q HN 0.301 nan 8.270 nan 0.000 0.500 99 H N 2.021 121.117 119.070 0.042 0.000 3.209 99 H HA 0.036 4.603 4.556 0.019 0.000 0.297 99 H C -1.275 174.119 175.328 0.111 0.000 0.936 99 H CA 1.927 58.016 56.048 0.067 0.000 1.392 99 H CB 0.539 30.325 29.762 0.041 0.000 1.349 99 H HN 0.440 nan 8.280 nan 0.000 0.568 100 T N 6.946 121.238 114.554 -0.437 0.000 2.965 100 T HA 0.087 4.448 4.350 0.019 0.000 0.306 100 T C -0.835 173.717 174.700 -0.248 0.000 0.991 100 T CA -0.861 61.108 62.100 -0.219 0.000 1.001 100 T CB 0.681 69.594 68.868 0.076 0.000 0.984 100 T HN 0.689 nan 8.240 nan 0.000 0.446 101 D N 2.374 122.635 120.400 -0.232 0.000 2.308 101 D HA 0.318 4.969 4.640 0.019 0.000 0.251 101 D C 1.400 177.743 176.300 0.072 0.000 1.127 101 D CA -0.300 53.669 54.000 -0.052 0.000 0.876 101 D CB 1.696 42.501 40.800 0.009 0.000 1.176 101 D HN 0.574 nan 8.370 nan 0.000 0.446 102 A N 4.105 126.999 122.820 0.125 0.000 2.009 102 A HA -0.152 4.179 4.320 0.019 0.000 0.222 102 A C 1.370 179.050 177.584 0.161 0.000 1.175 102 A CA 1.865 53.975 52.037 0.121 0.000 0.651 102 A CB -0.645 18.339 19.000 -0.026 0.000 0.815 102 A HN 0.720 nan 8.150 nan 0.000 0.459 106 S N -0.520 115.256 115.700 0.126 0.000 2.402 106 S HA -0.259 4.222 4.470 0.019 0.000 0.233 106 S C 1.585 176.255 174.600 0.117 0.000 1.030 106 S CA 2.135 60.428 58.200 0.155 0.000 1.003 106 S CB -0.142 63.162 63.200 0.173 0.000 0.813 106 S HN 0.525 nan 8.310 nan 0.000 0.477 107 E N 1.253 121.507 120.200 0.091 0.000 2.046 107 E HA 0.001 4.363 4.350 0.019 0.000 0.190 107 E C 2.255 178.898 176.600 0.072 0.000 0.982 107 E CA 1.101 57.544 56.400 0.071 0.000 0.800 107 E CB -0.637 29.096 29.700 0.054 0.000 0.756 107 E HN 0.400 nan 8.360 nan 0.000 0.449 108 V N 1.283 121.255 119.914 0.097 0.000 2.282 108 V HA -0.297 3.835 4.120 0.019 0.000 0.249 108 V C 2.215 178.336 176.094 0.045 0.000 1.057 108 V CA 1.770 64.112 62.300 0.071 0.000 1.032 108 V CB -0.543 31.328 31.823 0.081 0.000 0.645 108 V HN 0.257 nan 8.190 nan 0.000 0.447 109 I N 0.048 120.645 120.570 0.045 0.000 2.163 109 I HA -0.263 3.919 4.170 0.019 0.000 0.243 109 I C 2.365 178.512 176.117 0.050 0.000 1.085 109 I CA 1.776 63.084 61.300 0.014 0.000 1.347 109 I CB -0.543 37.425 38.000 -0.053 0.000 1.044 109 I HN 0.314 nan 8.210 nan 0.000 0.408 110 D N 0.855 121.298 120.400 0.071 0.000 2.123 110 D HA -0.150 4.502 4.640 0.019 0.000 0.196 110 D C 2.180 178.505 176.300 0.042 0.000 0.992 110 D CA 1.649 55.688 54.000 0.066 0.000 0.833 110 D CB -0.515 40.323 40.800 0.064 0.000 0.954 110 D HN 0.426 nan 8.370 nan 0.000 0.455 111 G N 0.133 108.952 108.800 0.033 0.000 2.471 111 G HA2 -0.159 3.812 3.960 0.019 0.000 0.219 111 G HA3 -0.159 3.812 3.960 0.019 0.000 0.219 111 G C 1.746 176.653 174.900 0.011 0.000 1.125 111 G CA 0.144 45.253 45.100 0.016 0.000 0.775 111 G HN 0.268 nan 8.290 nan 0.000 0.548 112 I N 0.545 121.128 120.570 0.020 0.000 2.480 112 I HA -0.042 4.140 4.170 0.019 0.000 0.251 112 I C 2.576 178.708 176.117 0.026 0.000 1.124 112 I CA 0.643 61.954 61.300 0.019 0.000 1.444 112 I CB 0.277 38.291 38.000 0.022 0.000 1.098 112 I HN 0.133 nan 8.210 nan 0.000 0.428 113 V N -1.354 118.583 119.914 0.037 0.000 3.506 113 V HA 0.374 4.506 4.120 0.019 0.000 0.263 113 V C 1.266 177.382 176.094 0.036 0.000 1.203 113 V CA -0.202 62.125 62.300 0.046 0.000 1.133 113 V CB -1.309 30.555 31.823 0.068 0.000 0.802 113 V HN 0.157 nan 8.190 nan 0.000 0.459 114 A N 0.606 123.441 122.820 0.026 0.000 2.555 114 A HA 0.258 4.589 4.320 0.019 0.000 0.233 114 A C 0.862 178.453 177.584 0.012 0.000 1.060 114 A CA 0.789 52.837 52.037 0.017 0.000 0.759 114 A CB -0.525 18.480 19.000 0.008 0.000 0.995 114 A HN 0.803 nan 8.150 nan 0.000 0.506 115 E N -0.462 119.744 120.200 0.010 0.000 2.389 115 E HA -0.207 4.154 4.350 0.019 0.000 0.243 115 E C 1.078 177.687 176.600 0.015 0.000 1.154 115 E CA 0.653 57.057 56.400 0.007 0.000 0.723 115 E CB -0.620 29.079 29.700 -0.003 0.000 1.261 115 E HN 0.777 nan 8.360 nan 0.000 0.390 116 E N 0.011 120.224 120.200 0.022 0.000 2.171 116 E HA -0.296 4.066 4.350 0.019 0.000 0.197 116 E C 1.687 178.306 176.600 0.031 0.000 0.997 116 E CA 1.564 57.982 56.400 0.030 0.000 0.810 116 E CB -0.100 29.620 29.700 0.033 0.000 0.738 116 E HN 0.473 nan 8.360 nan 0.000 0.467 117 Q N 0.675 120.490 119.800 0.025 0.000 2.083 117 Q HA -0.110 4.241 4.340 0.019 0.000 0.198 117 Q C 2.155 178.175 176.000 0.033 0.000 0.969 117 Q CA 1.660 57.478 55.803 0.025 0.000 0.838 117 Q CB -0.251 28.497 28.738 0.018 0.000 0.900 117 Q HN 0.249 nan 8.270 nan 0.000 0.436 118 Q N -0.739 119.078 119.800 0.029 0.000 2.135 118 Q HA -0.121 4.231 4.340 0.019 0.000 0.204 118 Q C 1.775 177.816 176.000 0.068 0.000 0.981 118 Q CA 1.699 57.524 55.803 0.036 0.000 0.856 118 Q CB -0.196 28.549 28.738 0.012 0.000 0.902 118 Q HN 0.303 nan 8.270 nan 0.000 0.425 119 V N -0.087 119.866 119.914 0.065 0.000 2.244 119 V HA -0.232 3.899 4.120 0.019 0.000 0.244 119 V C 2.187 178.362 176.094 0.135 0.000 1.042 119 V CA 1.815 64.180 62.300 0.109 0.000 1.006 119 V CB -0.574 31.293 31.823 0.074 0.000 0.641 119 V HN 0.378 nan 8.190 nan 0.000 0.446 120 I N 0.931 121.545 120.570 0.074 0.000 2.236 120 I HA -0.265 3.916 4.170 0.019 0.000 0.249 120 I C 2.553 178.693 176.117 0.038 0.000 1.102 120 I CA 1.785 63.111 61.300 0.042 0.000 1.365 120 I CB -0.927 37.088 38.000 0.026 0.000 1.051 120 I HN 0.439 nan 8.210 nan 0.000 0.420 121 G N 0.804 109.640 108.800 0.060 0.000 2.514 121 G HA2 -0.357 3.615 3.960 0.019 0.000 0.217 121 G HA3 -0.357 3.615 3.960 0.019 0.000 0.217 121 G C 1.550 176.495 174.900 0.075 0.000 1.198 121 G CA 1.018 46.152 45.100 0.057 0.000 0.780 121 G HN 0.374 nan 8.290 nan 0.000 0.565 122 F N 1.467 121.401 119.950 -0.027 0.000 2.091 122 F HA -0.103 4.438 4.527 0.024 0.000 0.299 122 F C 2.493 178.262 175.800 -0.051 0.000 1.103 122 F CA 1.565 59.545 58.000 -0.034 0.000 1.228 122 F CB -0.400 38.587 39.000 -0.022 0.000 0.984 122 F HN 0.129 nan 8.300 nan 0.000 0.477 123 I N 0.103 120.530 120.570 -0.238 0.000 2.208 123 I HA -0.333 3.848 4.170 0.019 0.000 0.245 123 I C 2.531 178.472 176.117 -0.294 0.000 1.097 123 I CA 1.679 62.766 61.300 -0.356 0.000 1.363 123 I CB -0.586 37.327 38.000 -0.145 0.000 1.051 123 I HN 0.286 nan 8.210 nan 0.000 0.413 124 Q N 0.318 120.017 119.800 -0.169 0.000 1.946 124 Q HA -0.168 4.184 4.340 0.019 0.000 0.199 124 Q C 2.274 178.190 176.000 -0.140 0.000 0.979 124 Q CA 1.411 57.138 55.803 -0.128 0.000 0.834 124 Q CB -0.036 28.660 28.738 -0.069 0.000 0.899 124 Q HN 0.390 nan 8.270 nan 0.000 0.431 125 K N 0.336 120.671 120.400 -0.109 0.000 2.116 125 K HA -0.018 4.313 4.320 0.019 0.000 0.203 125 K C 0.736 177.257 176.600 -0.131 0.000 1.052 125 K CA 0.843 57.076 56.287 -0.091 0.000 0.952 125 K CB 0.261 32.737 32.500 -0.040 0.000 0.729 125 K HN 0.080 nan 8.250 nan 0.000 0.446 126 K N -0.827 119.458 120.400 -0.192 0.000 1.966 126 K HA 0.277 4.609 4.320 0.019 0.000 0.252 126 K C 0.268 176.545 176.600 -0.539 0.000 1.033 126 K CA -0.645 55.502 56.287 -0.235 0.000 1.000 126 K CB 0.672 33.154 32.500 -0.031 0.000 1.778 126 K HN 0.037 nan 8.250 nan 0.000 0.750 127 c N 1.615 119.850 118.600 -0.609 0.000 4.454 127 c HA -0.129 4.452 4.570 0.019 0.000 0.301 127 c C 0.587 174.083 174.090 -0.991 0.000 1.366 127 c CA 1.520 57.370 56.329 -0.797 0.000 2.016 127 c CB -1.933 39.880 42.510 -1.162 0.000 1.253 127 c HN 1.043 nan 8.230 nan 0.000 0.770 128 K N -1.862 118.102 120.400 -0.727 0.000 2.658 128 K HA 0.623 4.954 4.320 0.019 0.000 0.202 128 K C 0.359 176.805 176.600 -0.256 0.000 1.563 128 K CA 0.797 56.625 56.287 -0.765 0.000 1.129 128 K CB 0.343 32.586 32.500 -0.428 0.000 1.507 128 K HN 1.705 nan 8.250 nan 0.000 0.581 129 Y N 0.000 120.225 120.300 -0.125 0.000 2.660 129 Y HA 0.000 4.561 4.550 0.019 0.000 0.201 129 Y CA 0.000 nan 58.100 nan 0.000 1.940 129 Y CB 0.000 nan 38.460 nan 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758