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 1swc_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.975 3.960 0.024 0.000 0.244 16 G C 0.000 174.770 174.900 -0.217 0.000 0.946 16 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 17 I N 2.334 122.664 120.570 -0.400 0.000 2.406 17 I HA 0.085 4.269 4.170 0.024 0.000 0.249 17 I C 1.081 177.231 176.117 0.055 0.000 1.122 17 I CA 1.015 62.184 61.300 -0.218 0.000 1.431 17 I CB -0.258 37.431 38.000 -0.518 0.000 1.087 17 I HN 0.116 nan 8.210 nan 0.000 0.424 18 T N 2.094 116.599 114.554 -0.082 0.000 2.871 18 T HA 0.399 4.764 4.350 0.024 0.000 0.296 18 T C 0.298 174.979 174.700 -0.032 0.000 0.998 18 T CA 0.747 62.820 62.100 -0.045 0.000 1.162 18 T CB 0.150 68.971 68.868 -0.078 0.000 0.947 18 T HN 0.655 nan 8.240 nan 0.000 0.536 19 G N 2.524 111.303 108.800 -0.035 0.000 2.352 19 G HA2 0.345 4.319 3.960 0.024 0.000 0.283 19 G HA3 0.345 4.319 3.960 0.024 0.000 0.283 19 G C -0.987 173.772 174.900 -0.234 0.000 1.308 19 G CA -0.957 44.031 45.100 -0.186 0.000 0.892 19 G HN 0.652 nan 8.290 nan 0.000 0.504 20 T N 0.327 114.628 114.554 -0.422 0.000 2.859 20 T HA 0.653 5.018 4.350 0.024 0.000 0.281 20 T C -1.281 172.852 174.700 -0.944 0.000 1.005 20 T CA 0.150 62.003 62.100 -0.411 0.000 1.025 20 T CB 1.056 69.839 68.868 -0.141 0.000 0.977 20 T HN 0.459 nan 8.240 nan 0.000 0.458 21 W N 2.199 122.911 121.300 -0.981 0.000 2.915 21 W HA 0.620 5.295 4.660 0.025 0.000 0.337 21 W C -1.397 174.642 176.519 -0.800 0.000 1.102 21 W CA -0.893 55.735 57.345 -1.195 0.000 1.224 21 W CB 1.167 29.784 29.460 -1.404 0.000 1.416 21 W HN 0.562 nan 8.180 nan 0.000 0.503 22 Y N 1.657 122.045 120.300 0.146 0.000 2.499 22 Y HA 0.495 5.059 4.550 0.024 0.000 0.347 22 Y C 0.245 176.320 175.900 0.293 0.000 0.987 22 Y CA -1.785 56.419 58.100 0.174 0.000 1.044 22 Y CB 0.804 39.295 38.460 0.052 0.000 1.245 22 Y HN 0.444 nan 8.280 nan 0.000 0.461 23 N N 0.541 119.456 118.700 0.357 0.000 2.725 23 N HA 0.161 4.916 4.740 0.024 0.000 0.312 23 N C 0.795 176.376 175.510 0.117 0.000 1.295 23 N CA -0.623 52.489 53.050 0.104 0.000 0.914 23 N CB 0.352 38.733 38.487 -0.176 0.000 1.177 23 N HN 0.658 nan 8.380 nan 0.000 0.601 24 Q N -0.452 119.384 119.800 0.060 0.000 1.975 24 Q HA -0.111 4.244 4.340 0.024 0.000 0.205 24 Q C 1.393 177.435 176.000 0.070 0.000 0.990 24 Q CA 1.094 56.938 55.803 0.068 0.000 0.845 24 Q CB -0.819 27.952 28.738 0.056 0.000 0.913 24 Q HN 0.610 nan 8.270 nan 0.000 0.420 25 L N 0.701 121.967 121.223 0.071 0.000 2.675 25 L HA 0.079 4.433 4.340 0.024 0.000 0.239 25 L C 0.326 177.247 176.870 0.086 0.000 1.151 25 L CA 1.400 56.283 54.840 0.072 0.000 0.905 25 L CB -0.912 41.192 42.059 0.076 0.000 1.057 25 L HN 0.677 nan 8.230 nan 0.000 0.435 26 G N -0.499 108.357 108.800 0.094 0.000 2.144 26 G HA2 -0.218 3.756 3.960 0.024 0.000 0.218 26 G HA3 -0.218 3.756 3.960 0.024 0.000 0.218 26 G C 0.150 175.123 174.900 0.122 0.000 0.988 26 G CA 0.299 45.452 45.100 0.088 0.000 0.659 26 G HN 0.421 nan 8.290 nan 0.000 0.522 27 S N -0.204 115.600 115.700 0.172 0.000 2.537 27 S HA 0.889 5.373 4.470 0.024 0.000 0.301 27 S C 0.003 174.710 174.600 0.179 0.000 1.092 27 S CA 0.087 58.403 58.200 0.193 0.000 1.048 27 S CB 2.230 65.638 63.200 0.346 0.000 1.053 27 S HN 0.506 nan 8.310 nan 0.000 0.501 28 T N 2.513 117.082 114.554 0.025 0.000 2.883 28 T HA 0.723 5.087 4.350 0.024 0.000 0.301 28 T C -1.464 173.139 174.700 -0.162 0.000 1.158 28 T CA -0.626 61.486 62.100 0.021 0.000 1.007 28 T CB 1.017 69.942 68.868 0.095 0.000 1.186 28 T HN 0.541 nan 8.240 nan 0.000 0.499 29 F N 0.387 120.189 119.950 -0.246 0.000 2.631 29 F HA 0.848 5.390 4.527 0.025 0.000 0.308 29 F C -1.707 173.998 175.800 -0.158 0.000 1.097 29 F CA -1.588 56.226 58.000 -0.309 0.000 0.952 29 F CB 1.030 39.725 39.000 -0.509 0.000 1.307 29 F HN 0.269 nan 8.300 nan 0.000 0.450 30 I N 3.571 124.187 120.570 0.076 0.000 2.441 30 I HA 0.794 4.979 4.170 0.024 0.000 0.295 30 I C -0.331 175.831 176.117 0.075 0.000 0.994 30 I CA -1.325 59.989 61.300 0.024 0.000 1.144 30 I CB 0.926 38.928 38.000 0.003 0.000 1.314 30 I HN 0.792 nan 8.210 nan 0.000 0.445 31 V N 1.373 121.319 119.914 0.053 0.000 3.087 31 V HA 0.751 4.886 4.120 0.024 0.000 0.306 31 V C -0.422 175.650 176.094 -0.036 0.000 1.187 31 V CA -0.453 61.843 62.300 -0.007 0.000 0.999 31 V CB 1.883 33.665 31.823 -0.069 0.000 1.049 31 V HN 0.763 nan 8.190 nan 0.000 0.431 32 T N 2.845 117.360 114.554 -0.065 0.000 2.791 32 T HA 0.747 5.111 4.350 0.024 0.000 0.288 32 T C 0.059 174.699 174.700 -0.101 0.000 0.999 32 T CA 0.224 62.282 62.100 -0.069 0.000 0.952 32 T CB 1.273 70.117 68.868 -0.040 0.000 0.938 32 T HN 1.393 nan 8.240 nan 0.000 0.444 33 A N 3.281 126.001 122.820 -0.167 0.000 2.391 33 A HA 0.674 5.009 4.320 0.024 0.000 0.316 33 A C 0.944 178.512 177.584 -0.028 0.000 1.381 33 A CA -0.611 51.263 52.037 -0.272 0.000 0.998 33 A CB -0.173 18.418 19.000 -0.682 0.000 1.147 33 A HN 0.905 nan 8.150 nan 0.000 0.545 34 G N 0.614 109.489 108.800 0.125 0.000 2.569 34 G HA2 0.442 4.417 3.960 0.024 0.000 0.249 34 G HA3 0.442 4.417 3.960 0.024 0.000 0.249 34 G C 1.049 176.070 174.900 0.201 0.000 1.216 34 G CA 0.089 45.269 45.100 0.133 0.000 0.845 34 G HN 1.228 nan 8.290 nan 0.000 0.568 35 A N 0.264 123.148 122.820 0.106 0.000 2.119 35 A HA 0.000 4.335 4.320 0.024 0.000 0.217 35 A C 1.809 179.411 177.584 0.029 0.000 1.153 35 A CA 1.706 53.792 52.037 0.082 0.000 0.692 35 A CB -0.128 18.899 19.000 0.045 0.000 0.799 35 A HN 0.688 nan 8.150 nan 0.000 0.458 36 D N -1.604 118.810 120.400 0.024 0.000 2.328 36 D HA 0.208 4.863 4.640 0.024 0.000 0.226 36 D C 1.091 177.345 176.300 -0.076 0.000 1.066 36 D CA 0.850 54.837 54.000 -0.021 0.000 0.861 36 D CB -0.506 40.292 40.800 -0.004 0.000 0.912 36 D HN 0.690 nan 8.370 nan 0.000 0.521 37 G N -0.150 108.568 108.800 -0.136 0.000 2.157 37 G HA2 -0.146 3.829 3.960 0.024 0.000 0.248 37 G HA3 -0.146 3.829 3.960 0.024 0.000 0.248 37 G C 0.434 175.330 174.900 -0.007 0.000 0.979 37 G CA 0.123 44.986 45.100 -0.395 0.000 0.650 37 G HN 0.804 nan 8.290 nan 0.000 0.529 38 A N -0.264 122.645 122.820 0.149 0.000 2.340 38 A HA 0.794 5.128 4.320 0.024 0.000 0.268 38 A C -0.272 177.439 177.584 0.211 0.000 1.100 38 A CA -0.151 51.976 52.037 0.151 0.000 0.803 38 A CB 0.948 19.994 19.000 0.076 0.000 1.043 38 A HN 0.866 nan 8.150 nan 0.000 0.488 39 L N 2.160 123.455 121.223 0.120 0.000 2.325 39 L HA 0.611 4.965 4.340 0.024 0.000 0.281 39 L C 0.288 177.139 176.870 -0.031 0.000 1.004 39 L CA 0.292 55.138 54.840 0.010 0.000 0.823 39 L CB 1.511 43.565 42.059 -0.007 0.000 1.236 39 L HN 0.891 nan 8.230 nan 0.000 0.415 40 T N 0.349 114.868 114.554 -0.058 0.000 2.886 40 T HA 0.981 5.346 4.350 0.024 0.000 0.292 40 T C -0.184 174.471 174.700 -0.075 0.000 1.012 40 T CA -0.320 61.747 62.100 -0.054 0.000 0.982 40 T CB 2.195 71.050 68.868 -0.022 0.000 1.018 40 T HN 0.870 nan 8.240 nan 0.000 0.451 41 G N 0.696 109.450 108.800 -0.077 0.000 2.348 41 G HA2 0.615 4.590 3.960 0.024 0.000 0.296 41 G HA3 0.615 4.590 3.960 0.024 0.000 0.296 41 G C -1.020 173.862 174.900 -0.029 0.000 1.258 41 G CA -0.109 44.958 45.100 -0.056 0.000 0.868 41 G HN 1.348 nan 8.290 nan 0.000 0.488 42 T N -2.039 112.521 114.554 0.010 0.000 2.886 42 T HA 0.635 5.000 4.350 0.024 0.000 0.292 42 T C -1.831 172.946 174.700 0.128 0.000 1.012 42 T CA -0.514 61.627 62.100 0.068 0.000 0.982 42 T CB 1.783 70.691 68.868 0.067 0.000 1.018 42 T HN 0.946 nan 8.240 nan 0.000 0.451 43 Y N 2.522 122.869 120.300 0.079 0.000 2.331 43 Y HA 0.521 5.086 4.550 0.026 0.000 0.338 43 Y C 0.161 176.244 175.900 0.306 0.000 0.976 43 Y CA -0.791 57.406 58.100 0.163 0.000 1.137 43 Y CB 1.352 39.867 38.460 0.091 0.000 1.172 43 Y HN 0.833 nan 8.280 nan 0.000 0.478 44 E N 3.792 124.049 120.200 0.096 0.000 2.055 44 E HA 0.168 4.532 4.350 0.024 0.000 0.274 44 E C 0.275 177.025 176.600 0.249 0.000 0.949 44 E CA -0.105 56.419 56.400 0.206 0.000 0.775 44 E CB 1.263 31.017 29.700 0.090 0.000 1.097 44 E HN 0.850 nan 8.360 nan 0.000 0.404 45 S N 2.764 118.784 115.700 0.533 0.000 2.382 45 S HA -0.070 4.415 4.470 0.024 0.000 0.228 45 S C 0.475 175.234 174.600 0.265 0.000 1.027 45 S CA 1.246 59.752 58.200 0.509 0.000 0.991 45 S CB 0.126 63.598 63.200 0.454 0.000 0.823 45 S HN 0.563 nan 8.310 nan 0.000 0.469 46 A N 1.145 124.083 122.820 0.196 0.000 2.363 46 A HA 0.600 4.935 4.320 0.024 0.000 0.296 46 A C -0.344 177.290 177.584 0.084 0.000 1.237 46 A CA -0.550 51.557 52.037 0.116 0.000 0.773 46 A CB 0.967 20.019 19.000 0.087 0.000 1.153 46 A HN 0.103 nan 8.150 nan 0.000 0.473 47 V N 2.555 122.510 119.914 0.069 0.000 2.625 47 V HA 0.269 4.403 4.120 0.024 0.000 0.305 47 V C 1.697 177.804 176.094 0.022 0.000 1.055 47 V CA 2.244 64.570 62.300 0.042 0.000 1.209 47 V CB 0.014 31.852 31.823 0.024 0.000 0.877 47 V HN 2.007 nan 8.190 nan 0.000 0.489 48 G N 3.942 112.751 108.800 0.015 0.000 2.225 48 G HA2 -0.306 3.668 3.960 0.024 0.000 0.254 48 G HA3 -0.306 3.668 3.960 0.024 0.000 0.254 48 G C 0.243 175.140 174.900 -0.004 0.000 0.988 48 G CA 0.315 45.415 45.100 -0.000 0.000 0.625 48 G HN 0.819 nan 8.290 nan 0.000 0.527 49 N N 0.399 119.104 118.700 0.007 0.000 2.439 49 N HA 0.582 5.337 4.740 0.024 0.000 0.249 49 N C 1.465 176.960 175.510 -0.024 0.000 1.003 49 N CA 0.323 53.366 53.050 -0.012 0.000 0.942 49 N CB 0.865 39.355 38.487 0.003 0.000 1.115 49 N HN 0.323 nan 8.380 nan 0.000 0.505 50 A N 3.560 126.339 122.820 -0.068 0.000 2.014 50 A HA -0.085 4.249 4.320 0.024 0.000 0.218 50 A C 1.390 178.878 177.584 -0.160 0.000 1.163 50 A CA 1.027 53.012 52.037 -0.087 0.000 0.652 50 A CB -0.157 18.788 19.000 -0.092 0.000 0.808 50 A HN 0.844 nan 8.150 nan 0.000 0.449 51 E N -0.340 119.701 120.200 -0.265 0.000 2.502 51 E HA 0.046 4.411 4.350 0.024 0.000 0.194 51 E C 0.851 177.396 176.600 -0.091 0.000 1.062 51 E CA 0.332 56.504 56.400 -0.380 0.000 0.867 51 E CB 0.059 29.470 29.700 -0.481 0.000 0.888 51 E HN 0.381 nan 8.360 nan 0.000 0.510 52 S N 0.293 115.975 115.700 -0.030 0.000 2.575 52 S HA 0.164 4.648 4.470 0.024 0.000 0.237 52 S C 0.057 174.718 174.600 0.101 0.000 0.975 52 S CA -0.346 57.929 58.200 0.126 0.000 0.960 52 S CB 0.152 63.464 63.200 0.187 0.000 0.822 52 S HN 0.089 nan 8.310 nan 0.000 0.472 53 R N 0.902 121.321 120.500 -0.136 0.000 2.312 53 R HA 0.496 4.851 4.340 0.024 0.000 0.311 53 R C -1.490 174.604 176.300 -0.343 0.000 1.004 53 R CA -0.203 55.862 56.100 -0.059 0.000 0.902 53 R CB 0.951 31.252 30.300 0.002 0.000 1.073 53 R HN 0.262 nan 8.270 nan 0.000 0.457 54 Y N 0.083 120.506 120.300 0.205 0.000 2.545 54 Y HA 0.254 4.819 4.550 0.025 0.000 0.348 54 Y C 0.048 175.977 175.900 0.048 0.000 1.002 54 Y CA -1.119 57.050 58.100 0.115 0.000 1.039 54 Y CB 1.571 40.073 38.460 0.071 0.000 1.271 54 Y HN 0.175 nan 8.280 nan 0.000 0.467 55 V N 4.340 124.339 119.914 0.142 0.000 2.585 55 V HA 0.121 4.255 4.120 0.024 0.000 0.296 55 V C -0.259 175.844 176.094 0.014 0.000 1.035 55 V CA -0.140 62.193 62.300 0.056 0.000 1.084 55 V CB 0.323 32.161 31.823 0.026 0.000 0.953 55 V HN 0.530 nan 8.190 nan 0.000 0.483 56 L N 3.893 125.105 121.223 -0.018 0.000 2.334 56 L HA 0.966 5.320 4.340 0.024 0.000 0.276 56 L C -0.399 176.437 176.870 -0.057 0.000 1.014 56 L CA 0.023 54.822 54.840 -0.069 0.000 0.815 56 L CB 2.135 44.061 42.059 -0.222 0.000 1.268 56 L HN 0.563 nan 8.230 nan 0.000 0.428 57 T N 1.797 116.350 114.554 -0.003 0.000 2.993 57 T HA 0.884 5.249 4.350 0.024 0.000 0.312 57 T C -0.487 174.260 174.700 0.078 0.000 1.115 57 T CA 0.161 62.268 62.100 0.012 0.000 1.027 57 T CB 1.180 70.054 68.868 0.010 0.000 1.116 57 T HN 1.321 nan 8.240 nan 0.000 0.464 58 G N 2.880 111.727 108.800 0.079 0.000 2.634 58 G HA2 0.736 4.711 3.960 0.024 0.000 0.309 58 G HA3 0.736 4.711 3.960 0.024 0.000 0.309 58 G C -1.955 173.022 174.900 0.128 0.000 1.299 58 G CA -0.755 44.432 45.100 0.145 0.000 0.798 58 G HN 0.681 nan 8.290 nan 0.000 0.490 59 R N -1.082 119.513 120.500 0.159 0.000 2.771 59 R HA 0.600 4.955 4.340 0.024 0.000 0.274 59 R C -1.637 174.802 176.300 0.233 0.000 0.987 59 R CA -0.663 55.527 56.100 0.150 0.000 0.908 59 R CB 1.677 32.017 30.300 0.068 0.000 1.213 59 R HN 0.854 nan 8.270 nan 0.000 0.468 60 Y N -2.124 118.192 120.300 0.027 0.000 2.588 60 Y HA 0.453 5.018 4.550 0.024 0.000 0.343 60 Y C -0.744 175.169 175.900 0.023 0.000 1.065 60 Y CA -1.711 56.407 58.100 0.030 0.000 1.038 60 Y CB 1.005 39.471 38.460 0.010 0.000 1.297 60 Y HN 0.439 nan 8.280 nan 0.000 0.467 61 D N 1.371 121.742 120.400 -0.049 0.000 2.338 61 D HA 0.117 4.772 4.640 0.024 0.000 0.255 61 D C 0.731 176.894 176.300 -0.229 0.000 1.237 61 D CA 0.505 54.424 54.000 -0.135 0.000 0.883 61 D CB 0.969 41.778 40.800 0.014 0.000 1.087 61 D HN 0.697 nan 8.370 nan 0.000 0.485 62 S N 2.360 117.796 115.700 -0.440 0.000 2.603 62 S HA 0.208 4.693 4.470 0.024 0.000 0.220 62 S C 0.796 175.362 174.600 -0.056 0.000 0.967 62 S CA -0.064 57.952 58.200 -0.307 0.000 0.920 62 S CB 0.239 63.216 63.200 -0.371 0.000 0.773 62 S HN 0.483 nan 8.310 nan 0.000 0.529 63 A N 2.536 125.334 122.820 -0.037 0.000 3.266 63 A HA 0.591 4.926 4.320 0.024 0.000 0.310 63 A C -2.654 174.946 177.584 0.027 0.000 1.066 63 A CA -1.284 50.757 52.037 0.007 0.000 0.839 63 A CB 0.458 19.454 19.000 -0.007 0.000 1.192 63 A HN 0.362 nan 8.150 nan 0.000 0.496 64 P HA 0.421 nan 4.420 nan 0.000 0.272 64 P C 0.332 177.669 177.300 0.061 0.000 1.240 64 P CA -0.048 63.097 63.100 0.074 0.000 0.791 64 P CB 0.834 32.605 31.700 0.119 0.000 0.978 65 A N 1.063 123.918 122.820 0.059 0.000 2.445 65 A HA 0.306 4.640 4.320 0.024 0.000 0.242 65 A C 1.048 178.665 177.584 0.054 0.000 1.075 65 A CA 0.164 52.230 52.037 0.048 0.000 0.777 65 A CB -0.640 18.386 19.000 0.043 0.000 1.013 65 A HN 0.608 nan 8.150 nan 0.000 0.493 66 T N -0.963 113.618 114.554 0.045 0.000 3.287 66 T HA 0.202 4.566 4.350 0.024 0.000 0.253 66 T C 0.031 174.755 174.700 0.039 0.000 0.975 66 T CA 0.348 62.475 62.100 0.045 0.000 0.912 66 T CB -0.327 68.564 68.868 0.039 0.000 1.071 66 T HN 0.707 nan 8.240 nan 0.000 0.578 67 D N 0.200 120.624 120.400 0.039 0.000 2.402 67 D HA 0.254 4.908 4.640 0.024 0.000 0.216 67 D C 1.520 177.840 176.300 0.033 0.000 1.128 67 D CA -0.031 53.988 54.000 0.032 0.000 0.833 67 D CB -0.389 40.428 40.800 0.028 0.000 0.971 67 D HN 0.446 nan 8.370 nan 0.000 0.503 68 G N -0.151 108.673 108.800 0.040 0.000 2.175 68 G HA2 -0.268 3.707 3.960 0.024 0.000 0.244 68 G HA3 -0.268 3.707 3.960 0.024 0.000 0.244 68 G C 0.393 175.318 174.900 0.040 0.000 0.982 68 G CA 0.165 45.288 45.100 0.038 0.000 0.641 68 G HN 0.408 nan 8.290 nan 0.000 0.527 69 S N 0.479 116.207 115.700 0.046 0.000 2.584 69 S HA 0.554 5.039 4.470 0.024 0.000 0.270 69 S C 1.234 175.876 174.600 0.070 0.000 1.346 69 S CA 0.217 58.448 58.200 0.051 0.000 1.018 69 S CB 1.202 64.433 63.200 0.050 0.000 0.899 69 S HN 1.197 nan 8.310 nan 0.000 0.542 70 G N 0.617 109.460 108.800 0.072 0.000 2.535 70 G HA2 0.442 4.416 3.960 0.024 0.000 0.282 70 G HA3 0.442 4.416 3.960 0.024 0.000 0.282 70 G C -0.779 174.212 174.900 0.151 0.000 1.350 70 G CA -0.479 44.683 45.100 0.103 0.000 1.039 70 G HN 0.584 nan 8.290 nan 0.000 0.509 71 T N 0.712 115.403 114.554 0.228 0.000 2.772 71 T HA 0.569 4.934 4.350 0.024 0.000 0.288 71 T C 0.474 175.306 174.700 0.219 0.000 0.994 71 T CA -0.037 62.209 62.100 0.242 0.000 0.951 71 T CB 1.099 70.164 68.868 0.328 0.000 0.933 71 T HN 0.801 nan 8.240 nan 0.000 0.447 72 A N 3.993 126.913 122.820 0.167 0.000 2.462 72 A HA 0.675 5.009 4.320 0.024 0.000 0.243 72 A C -0.142 177.551 177.584 0.181 0.000 1.076 72 A CA -0.198 51.927 52.037 0.147 0.000 0.773 72 A CB -0.339 18.721 19.000 0.100 0.000 1.010 72 A HN 0.848 nan 8.150 nan 0.000 0.493 73 L N -0.877 120.455 121.223 0.182 0.000 2.765 73 L HA 1.022 5.377 4.340 0.024 0.000 0.263 73 L C -0.173 176.812 176.870 0.192 0.000 1.068 73 L CA -0.063 54.907 54.840 0.218 0.000 0.903 73 L CB 1.264 43.477 42.059 0.257 0.000 1.512 73 L HN 1.237 nan 8.230 nan 0.000 0.404 74 G N -1.272 107.664 108.800 0.227 0.000 2.667 74 G HA2 0.633 4.608 3.960 0.024 0.000 0.294 74 G HA3 0.633 4.608 3.960 0.024 0.000 0.294 74 G C -2.445 172.630 174.900 0.292 0.000 1.467 74 G CA -0.121 45.079 45.100 0.167 0.000 0.852 74 G HN 1.456 nan 8.290 nan 0.000 0.521 75 W N -0.303 121.022 121.300 0.041 0.000 3.025 75 W HA 0.822 5.497 4.660 0.025 0.000 0.343 75 W C -1.065 175.508 176.519 0.090 0.000 1.246 75 W CA -1.263 56.071 57.345 -0.019 0.000 1.178 75 W CB 1.146 30.484 29.460 -0.203 0.000 1.463 75 W HN 0.605 nan 8.180 nan 0.000 0.578 76 T N 1.724 116.416 114.554 0.229 0.000 2.893 76 T HA 0.634 4.999 4.350 0.024 0.000 0.293 76 T C -1.504 173.239 174.700 0.073 0.000 1.027 76 T CA -0.659 61.496 62.100 0.092 0.000 0.988 76 T CB 1.850 70.719 68.868 0.003 0.000 1.043 76 T HN 0.456 nan 8.240 nan 0.000 0.461 77 V N 1.939 121.793 119.914 -0.100 0.000 2.525 77 V HA 0.741 4.876 4.120 0.024 0.000 0.299 77 V C -0.178 175.469 176.094 -0.745 0.000 1.034 77 V CA -1.026 60.995 62.300 -0.465 0.000 0.863 77 V CB 1.597 32.903 31.823 -0.861 0.000 0.999 77 V HN 1.112 nan 8.190 nan 0.000 0.423 78 A N 3.926 126.431 122.820 -0.524 0.000 2.260 78 A HA 0.592 4.926 4.320 0.024 0.000 0.308 78 A C -0.556 176.756 177.584 -0.452 0.000 1.254 78 A CA -0.436 51.348 52.037 -0.422 0.000 0.874 78 A CB 0.207 19.113 19.000 -0.155 0.000 1.153 78 A HN 0.936 nan 8.150 nan 0.000 0.527 79 W N 2.795 123.987 121.300 -0.180 0.000 1.395 79 W HA 0.326 4.999 4.660 0.022 0.000 0.451 79 W C 0.762 177.274 176.519 -0.012 0.000 0.619 79 W CA 0.005 57.148 57.345 -0.338 0.000 2.212 79 W CB 0.086 29.321 29.460 -0.376 0.000 1.537 79 W HN 0.602 nan 8.180 nan 0.000 0.275 80 K N 2.921 123.506 120.400 0.308 0.000 2.471 80 K HA 0.236 4.571 4.320 0.024 0.000 0.252 80 K C -0.453 176.344 176.600 0.328 0.000 0.938 80 K CA -0.517 55.939 56.287 0.282 0.000 0.796 80 K CB 0.829 33.402 32.500 0.121 0.000 1.161 80 K HN 0.196 nan 8.250 nan 0.000 0.425 81 N N 1.817 120.646 118.700 0.215 0.000 3.343 81 N HA 0.216 4.970 4.740 0.024 0.000 0.330 81 N C 0.114 175.559 175.510 -0.109 0.000 1.560 81 N CA -0.677 52.375 53.050 0.003 0.000 0.752 81 N CB -0.099 38.270 38.487 -0.197 0.000 1.863 81 N HN 0.341 nan 8.380 nan 0.000 0.636 82 N N -1.008 117.498 118.700 -0.323 0.000 2.272 82 N HA -0.075 4.680 4.740 0.024 0.000 0.185 82 N C 0.637 175.780 175.510 -0.612 0.000 1.014 82 N CA 1.363 54.074 53.050 -0.565 0.000 0.870 82 N CB -0.350 37.586 38.487 -0.919 0.000 0.975 82 N HN 0.518 nan 8.380 nan 0.000 0.433 83 Y N -0.148 120.145 120.300 -0.012 0.000 2.522 83 Y HA 0.275 4.839 4.550 0.024 0.000 0.277 83 Y C 0.642 176.557 175.900 0.026 0.000 1.104 83 Y CA -0.111 57.990 58.100 0.002 0.000 1.260 83 Y CB 0.386 38.840 38.460 -0.009 0.000 1.151 83 Y HN -0.091 nan 8.280 nan 0.000 0.539 84 R N -0.227 120.380 120.500 0.179 0.000 2.799 84 R HA 0.533 4.887 4.340 0.024 0.000 0.270 84 R C -1.661 174.714 176.300 0.124 0.000 1.010 84 R CA -1.050 55.139 56.100 0.149 0.000 0.916 84 R CB 1.148 31.564 30.300 0.192 0.000 1.228 84 R HN -0.194 nan 8.270 nan 0.000 0.469 85 N N -0.201 118.510 118.700 0.018 0.000 2.500 85 N HA 0.344 5.098 4.740 0.024 0.000 0.291 85 N C -1.097 174.260 175.510 -0.255 0.000 1.092 85 N CA -0.422 52.568 53.050 -0.100 0.000 0.890 85 N CB 2.257 40.616 38.487 -0.214 0.000 1.466 85 N HN 0.784 nan 8.380 nan 0.000 0.507 86 A N 2.224 124.974 122.820 -0.117 0.000 2.348 86 A HA 0.192 4.526 4.320 0.024 0.000 0.224 86 A C -0.045 177.516 177.584 -0.038 0.000 1.227 86 A CA 0.037 52.016 52.037 -0.097 0.000 0.885 86 A CB -0.464 18.512 19.000 -0.039 0.000 0.933 86 A HN 0.790 nan 8.150 nan 0.000 0.506 87 H N 0.482 119.597 119.070 0.076 0.000 2.677 87 H HA -0.152 4.422 4.556 0.030 0.000 0.321 87 H C 0.052 175.407 175.328 0.046 0.000 1.171 87 H CA 0.860 56.938 56.048 0.048 0.000 1.139 87 H CB -2.178 27.599 29.762 0.024 0.000 1.515 87 H HN 0.787 nan 8.280 nan 0.000 0.423 88 S N -1.948 113.852 115.700 0.165 0.000 2.615 88 S HA 0.928 5.413 4.470 0.024 0.000 0.269 88 S C -0.675 174.022 174.600 0.162 0.000 1.161 88 S CA -0.530 57.760 58.200 0.150 0.000 0.817 88 S CB 2.958 66.238 63.200 0.133 0.000 1.131 88 S HN 0.915 nan 8.310 nan 0.000 0.467 89 A N 0.380 123.253 122.820 0.089 0.000 2.549 89 A HA 0.857 5.191 4.320 0.024 0.000 0.297 89 A C -0.678 176.857 177.584 -0.082 0.000 1.061 89 A CA -0.678 51.312 52.037 -0.077 0.000 0.690 89 A CB 1.756 20.694 19.000 -0.103 0.000 1.287 89 A HN 0.791 nan 8.150 nan 0.000 0.402 90 T N 1.690 116.106 114.554 -0.230 0.000 2.856 90 T HA 0.740 5.105 4.350 0.024 0.000 0.283 90 T C -0.167 174.255 174.700 -0.463 0.000 1.008 90 T CA 0.016 61.881 62.100 -0.391 0.000 0.997 90 T CB 1.418 69.896 68.868 -0.651 0.000 0.992 90 T HN 1.076 nan 8.240 nan 0.000 0.454 91 T N 0.335 114.626 114.554 -0.440 0.000 2.824 91 T HA 0.620 4.985 4.350 0.024 0.000 0.282 91 T C -0.942 173.507 174.700 -0.418 0.000 0.993 91 T CA -0.868 61.047 62.100 -0.307 0.000 0.967 91 T CB 1.015 69.790 68.868 -0.154 0.000 0.960 91 T HN 0.531 nan 8.240 nan 0.000 0.441 92 W N 1.642 122.594 121.300 -0.580 0.000 2.520 92 W HA 0.591 5.267 4.660 0.027 0.000 0.323 92 W C 0.075 176.312 176.519 -0.470 0.000 1.062 92 W CA -0.935 56.049 57.345 -0.602 0.000 1.215 92 W CB 2.174 30.855 29.460 -1.298 0.000 1.340 92 W HN 0.680 nan 8.180 nan 0.000 0.516 93 S N 1.706 117.395 115.700 -0.018 0.000 2.605 93 S HA 0.844 5.329 4.470 0.024 0.000 0.308 93 S C -0.104 174.541 174.600 0.076 0.000 1.113 93 S CA -0.025 58.184 58.200 0.015 0.000 1.049 93 S CB 1.183 64.387 63.200 0.007 0.000 1.001 93 S HN 0.770 nan 8.310 nan 0.000 0.480 94 G N 2.927 111.793 108.800 0.110 0.000 2.450 94 G HA2 0.522 4.497 3.960 0.024 0.000 0.273 94 G HA3 0.522 4.497 3.960 0.024 0.000 0.273 94 G C -2.108 172.887 174.900 0.158 0.000 1.221 94 G CA -0.648 44.536 45.100 0.141 0.000 0.900 94 G HN 0.848 nan 8.290 nan 0.000 0.483 95 Q N -1.204 118.698 119.800 0.169 0.000 2.379 95 Q HA 0.586 4.941 4.340 0.024 0.000 0.278 95 Q C -1.845 174.268 176.000 0.188 0.000 1.068 95 Q CA -1.052 54.856 55.803 0.174 0.000 0.816 95 Q CB 2.637 31.454 28.738 0.133 0.000 1.387 95 Q HN 0.719 nan 8.270 nan 0.000 0.413 96 Y N 1.808 122.154 120.300 0.077 0.000 2.359 96 Y HA 0.449 5.013 4.550 0.024 0.000 0.334 96 Y C -1.222 174.738 175.900 0.099 0.000 1.058 96 Y CA -0.284 57.853 58.100 0.062 0.000 1.244 96 Y CB 1.052 39.535 38.460 0.038 0.000 1.187 96 Y HN 0.472 nan 8.280 nan 0.000 0.510 97 V N 7.485 127.106 119.914 -0.489 0.000 2.326 97 V HA 0.438 4.572 4.120 0.024 0.000 0.281 97 V C 0.684 176.390 176.094 -0.647 0.000 1.015 97 V CA -0.617 61.432 62.300 -0.418 0.000 0.823 97 V CB 0.755 32.494 31.823 -0.140 0.000 1.009 97 V HN 1.074 nan 8.190 nan 0.000 0.436 98 G N 2.703 111.110 108.800 -0.655 0.000 2.594 98 G HA2 0.612 4.587 3.960 0.024 0.000 0.243 98 G HA3 0.612 4.587 3.960 0.024 0.000 0.243 98 G C 0.227 175.059 174.900 -0.112 0.000 1.229 98 G CA 0.511 45.419 45.100 -0.320 0.000 0.843 98 G HN 1.288 nan 8.290 nan 0.000 0.578 99 G N -1.480 107.301 108.800 -0.032 0.000 2.322 99 G HA2 0.592 4.566 3.960 0.024 0.000 0.295 99 G HA3 0.592 4.566 3.960 0.024 0.000 0.295 99 G C 0.664 175.567 174.900 0.005 0.000 1.369 99 G CA 0.222 45.316 45.100 -0.010 0.000 0.821 99 G HN 1.309 nan 8.290 nan 0.000 0.536 100 A N -0.691 122.132 122.820 0.005 0.000 1.917 100 A HA 0.067 4.401 4.320 0.024 0.000 0.219 100 A C 1.163 178.746 177.584 -0.001 0.000 1.182 100 A CA 2.339 54.378 52.037 0.004 0.000 0.633 100 A CB -0.301 18.702 19.000 0.005 0.000 0.819 100 A HN 0.738 nan 8.150 nan 0.000 0.448 101 E N 0.018 120.219 120.200 0.002 0.000 2.121 101 E HA 0.528 4.892 4.350 0.024 0.000 0.255 101 E C -0.440 176.168 176.600 0.013 0.000 0.906 101 E CA -0.483 55.920 56.400 0.004 0.000 0.745 101 E CB 0.672 30.385 29.700 0.021 0.000 1.155 101 E HN 0.440 nan 8.360 nan 0.000 0.424 102 A N 4.424 127.246 122.820 0.002 0.000 2.407 102 A HA 0.478 4.812 4.320 0.024 0.000 0.248 102 A C -0.241 177.470 177.584 0.211 0.000 1.082 102 A CA -0.183 51.889 52.037 0.058 0.000 0.785 102 A CB 0.454 19.539 19.000 0.141 0.000 1.020 102 A HN 0.714 nan 8.150 nan 0.000 0.489 103 R N 0.198 120.833 120.500 0.225 0.000 2.795 103 R HA 0.695 5.050 4.340 0.024 0.000 0.275 103 R C -1.407 175.035 176.300 0.238 0.000 0.981 103 R CA -0.426 55.873 56.100 0.331 0.000 0.917 103 R CB 1.935 32.338 30.300 0.172 0.000 1.202 103 R HN 0.601 nan 8.270 nan 0.000 0.469 104 I N 1.899 122.610 120.570 0.234 0.000 2.410 104 I HA 0.325 4.510 4.170 0.024 0.000 0.286 104 I C -0.772 175.530 176.117 0.308 0.000 1.009 104 I CA -0.830 60.561 61.300 0.151 0.000 1.111 104 I CB 1.682 39.642 38.000 -0.066 0.000 1.262 104 I HN 0.419 nan 8.210 nan 0.000 0.443 105 N N 5.175 124.018 118.700 0.239 0.000 2.422 105 N HA 0.428 5.183 4.740 0.024 0.000 0.266 105 N C -0.356 175.313 175.510 0.265 0.000 1.007 105 N CA -0.230 52.963 53.050 0.237 0.000 0.941 105 N CB 2.035 40.611 38.487 0.148 0.000 1.115 105 N HN 0.636 nan 8.380 nan 0.000 0.492 106 T N -1.008 113.747 114.554 0.334 0.000 2.916 106 T HA 0.482 4.846 4.350 0.024 0.000 0.292 106 T C -0.549 174.307 174.700 0.260 0.000 1.064 106 T CA -0.896 61.404 62.100 0.333 0.000 1.011 106 T CB 2.239 71.433 68.868 0.542 0.000 1.152 106 T HN 0.215 nan 8.240 nan 0.000 0.510 107 Q N 0.817 120.714 119.800 0.162 0.000 2.377 107 Q HA 0.469 4.823 4.340 0.024 0.000 0.271 107 Q C -1.132 174.874 176.000 0.011 0.000 1.077 107 Q CA -0.818 54.996 55.803 0.018 0.000 0.820 107 Q CB 2.798 31.507 28.738 -0.048 0.000 1.347 107 Q HN 0.903 nan 8.270 nan 0.000 0.444 108 W N 1.654 122.864 121.300 -0.150 0.000 3.033 108 W HA 0.726 5.399 4.660 0.021 0.000 0.336 108 W C -2.063 174.270 176.519 -0.309 0.000 1.173 108 W CA -1.047 56.060 57.345 -0.396 0.000 1.185 108 W CB 0.847 29.833 29.460 -0.790 0.000 1.425 108 W HN 0.415 nan 8.180 nan 0.000 0.536 109 L N 3.920 125.189 121.223 0.076 0.000 2.381 109 L HA 0.433 4.788 4.340 0.024 0.000 0.274 109 L C -0.817 176.096 176.870 0.072 0.000 0.988 109 L CA -1.034 53.855 54.840 0.080 0.000 0.824 109 L CB 1.827 43.869 42.059 -0.029 0.000 1.263 109 L HN 0.337 nan 8.230 nan 0.000 0.410 110 L N 2.840 124.164 121.223 0.169 0.000 2.298 110 L HA 0.632 4.987 4.340 0.024 0.000 0.284 110 L C -0.479 176.399 176.870 0.013 0.000 1.013 110 L CA 0.331 55.180 54.840 0.016 0.000 0.824 110 L CB 1.704 43.732 42.059 -0.052 0.000 1.221 110 L HN 0.451 nan 8.230 nan 0.000 0.418 111 T N 3.472 118.020 114.554 -0.011 0.000 2.797 111 T HA 0.578 4.943 4.350 0.024 0.000 0.279 111 T C -0.230 174.469 174.700 -0.001 0.000 0.991 111 T CA -0.350 61.742 62.100 -0.014 0.000 0.979 111 T CB 1.163 70.019 68.868 -0.021 0.000 0.943 111 T HN 0.698 nan 8.240 nan 0.000 0.444 112 S N 1.467 117.159 115.700 -0.013 0.000 2.549 112 S HA 0.650 5.134 4.470 0.024 0.000 0.297 112 S C 0.695 175.289 174.600 -0.010 0.000 1.115 112 S CA -0.870 57.331 58.200 0.002 0.000 1.059 112 S CB 1.428 64.619 63.200 -0.015 0.000 1.046 112 S HN 0.898 nan 8.310 nan 0.000 0.506 113 G N 1.768 110.575 108.800 0.012 0.000 2.365 113 G HA2 0.459 4.434 3.960 0.024 0.000 0.249 113 G HA3 0.459 4.434 3.960 0.024 0.000 0.249 113 G C -0.015 174.860 174.900 -0.041 0.000 1.288 113 G CA -0.162 44.927 45.100 -0.018 0.000 0.887 113 G HN 0.716 nan 8.290 nan 0.000 0.524 114 T N -1.008 113.515 114.554 -0.052 0.000 2.883 114 T HA 0.686 5.050 4.350 0.024 0.000 0.301 114 T C 0.343 175.017 174.700 -0.043 0.000 1.158 114 T CA -0.161 61.903 62.100 -0.059 0.000 1.007 114 T CB 1.524 70.340 68.868 -0.087 0.000 1.186 114 T HN 0.864 nan 8.240 nan 0.000 0.499 115 T N 0.142 114.676 114.554 -0.035 0.000 2.788 115 T HA 0.308 4.672 4.350 0.024 0.000 0.287 115 T C 1.098 175.798 174.700 -0.001 0.000 1.007 115 T CA -0.150 61.941 62.100 -0.016 0.000 1.005 115 T CB 0.445 69.310 68.868 -0.005 0.000 1.012 115 T HN 0.719 nan 8.240 nan 0.000 0.530 116 E N 1.093 121.300 120.200 0.012 0.000 2.118 116 E HA -0.018 4.347 4.350 0.024 0.000 0.195 116 E C 2.320 178.956 176.600 0.060 0.000 0.992 116 E CA 1.364 57.781 56.400 0.028 0.000 0.804 116 E CB -0.997 28.718 29.700 0.025 0.000 0.741 116 E HN 0.770 nan 8.360 nan 0.000 0.458 117 A N 1.120 123.981 122.820 0.069 0.000 2.019 117 A HA -0.144 4.191 4.320 0.024 0.000 0.219 117 A C 1.525 179.230 177.584 0.202 0.000 1.164 117 A CA 1.449 53.559 52.037 0.121 0.000 0.644 117 A CB -0.245 18.811 19.000 0.094 0.000 0.805 117 A HN 0.110 nan 8.150 nan 0.000 0.449 118 N N -0.677 118.072 118.700 0.082 0.000 2.235 118 N HA 0.276 5.031 4.740 0.024 0.000 0.209 118 N C 1.303 176.678 175.510 -0.225 0.000 1.122 118 N CA 0.720 53.730 53.050 -0.066 0.000 0.845 118 N CB 0.193 38.616 38.487 -0.107 0.000 1.004 118 N HN 0.410 nan 8.380 nan 0.000 0.499 119 A N 0.957 123.756 122.820 -0.036 0.000 2.019 119 A HA -0.121 4.213 4.320 0.024 0.000 0.219 119 A C 1.888 179.444 177.584 -0.047 0.000 1.164 119 A CA 0.786 52.800 52.037 -0.039 0.000 0.644 119 A CB -0.864 18.155 19.000 0.031 0.000 0.805 119 A HN 0.630 nan 8.150 nan 0.000 0.449 120 W N 1.106 122.403 121.300 -0.005 0.000 2.421 120 W HA -0.096 4.562 4.660 -0.004 0.000 0.270 120 W C 0.567 177.083 176.519 -0.005 0.000 1.233 120 W CA 1.175 58.517 57.345 -0.006 0.000 1.226 120 W CB -0.496 28.960 29.460 -0.006 0.000 1.121 120 W HN 0.475 nan 8.180 nan 0.000 0.579 121 K N 1.243 121.071 120.400 -0.953 0.000 2.593 121 K HA 0.244 4.579 4.320 0.024 0.000 0.208 121 K C 1.159 177.501 176.600 -0.430 0.000 1.051 121 K CA 0.503 56.266 56.287 -0.873 0.000 1.111 121 K CB 0.035 31.705 32.500 -1.384 0.000 0.849 121 K HN -0.023 nan 8.250 nan 0.000 0.479 122 S N -0.434 115.111 115.700 -0.257 0.000 2.524 122 S HA 0.027 4.511 4.470 0.024 0.000 0.216 122 S C 0.456 174.999 174.600 -0.095 0.000 0.987 122 S CA -0.219 57.886 58.200 -0.158 0.000 0.909 122 S CB 0.014 63.150 63.200 -0.106 0.000 0.781 122 S HN 0.151 nan 8.310 nan 0.000 0.521 123 T N 2.580 117.088 114.554 -0.077 0.000 2.847 123 T HA 0.566 4.931 4.350 0.024 0.000 0.291 123 T C -0.695 173.994 174.700 -0.019 0.000 0.998 123 T CA -0.529 61.551 62.100 -0.033 0.000 0.967 123 T CB 1.451 70.304 68.868 -0.024 0.000 0.954 123 T HN 0.173 nan 8.240 nan 0.000 0.441 124 L N 2.918 124.158 121.223 0.028 0.000 2.343 124 L HA 0.764 5.118 4.340 0.024 0.000 0.275 124 L C -0.137 176.742 176.870 0.015 0.000 1.056 124 L CA -0.988 53.886 54.840 0.057 0.000 0.804 124 L CB 1.646 43.815 42.059 0.183 0.000 1.203 124 L HN 0.337 nan 8.230 nan 0.000 0.440 125 V N 2.042 121.838 119.914 -0.198 0.000 2.680 125 V HA 0.966 5.101 4.120 0.024 0.000 0.309 125 V C -0.060 175.431 176.094 -1.005 0.000 1.052 125 V CA 0.120 62.123 62.300 -0.495 0.000 0.908 125 V CB 1.707 33.357 31.823 -0.288 0.000 1.001 125 V HN 0.863 nan 8.190 nan 0.000 0.431 126 G N 4.033 111.736 108.800 -1.828 0.000 2.706 126 G HA2 0.701 4.676 3.960 0.024 0.000 0.307 126 G HA3 0.701 4.676 3.960 0.024 0.000 0.307 126 G C -1.585 172.503 174.900 -1.353 0.000 1.307 126 G CA -0.241 43.795 45.100 -1.773 0.000 0.790 126 G HN 1.364 nan 8.290 nan 0.000 0.503 127 H N -1.721 116.939 119.070 -0.684 0.000 2.961 127 H HA 0.842 5.413 4.556 0.024 0.000 0.371 127 H C -1.828 173.630 175.328 0.215 0.000 1.190 127 H CA -0.931 55.006 56.048 -0.185 0.000 1.138 127 H CB 2.901 32.601 29.762 -0.103 0.000 1.816 127 H HN 0.368 nan 8.280 nan 0.000 0.551 128 D N 0.614 121.268 120.400 0.423 0.000 2.756 128 D HA 0.380 5.034 4.640 0.024 0.000 0.226 128 D C -0.952 175.474 176.300 0.210 0.000 1.186 128 D CA -0.444 53.741 54.000 0.308 0.000 0.845 128 D CB 2.992 44.059 40.800 0.445 0.000 1.610 128 D HN 0.662 nan 8.370 nan 0.000 0.465 129 T N 1.713 116.276 114.554 0.014 0.000 2.848 129 T HA 0.542 4.907 4.350 0.024 0.000 0.285 129 T C -0.690 173.956 174.700 -0.090 0.000 0.995 129 T CA -0.419 61.724 62.100 0.072 0.000 0.970 129 T CB 0.530 69.475 68.868 0.129 0.000 0.976 129 T HN 0.090 nan 8.240 nan 0.000 0.441 130 F N 1.834 121.957 119.950 0.287 0.000 2.508 130 F HA 0.648 5.189 4.527 0.023 0.000 0.325 130 F C 0.949 176.969 175.800 0.367 0.000 1.090 130 F CA -0.869 57.310 58.000 0.298 0.000 0.945 130 F CB 2.039 41.205 39.000 0.277 0.000 1.156 130 F HN 0.486 nan 8.300 nan 0.000 0.463 131 T N -0.564 114.260 114.554 0.450 0.000 2.887 131 T HA 0.470 4.835 4.350 0.024 0.000 0.288 131 T C -0.508 174.070 174.700 -0.204 0.000 1.021 131 T CA -1.041 61.217 62.100 0.262 0.000 1.000 131 T CB 1.994 70.961 68.868 0.166 0.000 1.034 131 T HN 0.634 nan 8.240 nan 0.000 0.467 132 K N 0.000 120.026 120.400 -0.623 0.000 2.780 132 K HA 0.000 4.335 4.320 0.024 0.000 0.191 132 K CA 0.000 55.486 56.287 -1.336 0.000 0.838 132 K CB 0.000 31.647 32.500 -1.421 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543