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 3a7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVPAELKYS KEHEWLRKEA DGTYTVGITE HAQELLGDMV FVDLPEVGAT DATA SEQUENCE VSAGDDCAVA ESVKAASDIY APVSGEIVAV NDALSDSPEL VNSEPYAGGW DATA SEQUENCE IFKIKASDES ELESLLDATA YEALLEDE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.271 58.200 0.119 0.000 1.107 1 S CB 0.000 63.320 63.200 0.200 0.000 0.593 2 N N 0.484 119.281 118.700 0.161 0.000 2.440 2 N HA 0.290 5.061 4.740 0.051 0.000 0.265 2 N C -0.877 174.747 175.510 0.191 0.000 1.239 2 N CA 0.137 53.280 53.050 0.155 0.000 0.909 2 N CB 0.310 38.919 38.487 0.205 0.000 1.066 2 N HN 0.652 nan 8.380 nan 0.000 0.474 3 V N 6.444 126.397 119.914 0.066 0.000 2.320 3 V HA 0.311 4.462 4.120 0.051 0.000 0.268 3 V C -2.074 173.994 176.094 -0.044 0.000 1.021 3 V CA -1.517 60.803 62.300 0.034 0.000 0.813 3 V CB 0.934 32.761 31.823 0.007 0.000 1.054 3 V HN 0.675 nan 8.190 nan 0.000 0.444 4 P HA 0.074 nan 4.420 nan 0.000 0.262 4 P C 0.880 178.159 177.300 -0.036 0.000 1.182 4 P CA 0.286 63.256 63.100 -0.216 0.000 0.761 4 P CB 1.021 32.414 31.700 -0.511 0.000 0.795 5 A N 3.736 126.536 122.820 -0.035 0.000 2.066 5 A HA -0.140 4.211 4.320 0.051 0.000 0.218 5 A C 1.646 179.244 177.584 0.024 0.000 1.157 5 A CA 1.231 53.278 52.037 0.016 0.000 0.670 5 A CB -0.616 18.382 19.000 -0.003 0.000 0.804 5 A HN 0.611 nan 8.150 nan 0.000 0.453 6 E N -0.475 119.708 120.200 -0.029 0.000 2.371 6 E HA 0.141 4.521 4.350 0.051 0.000 0.194 6 E C 0.059 176.636 176.600 -0.037 0.000 1.012 6 E CA -0.152 56.227 56.400 -0.035 0.000 0.860 6 E CB -0.022 29.639 29.700 -0.065 0.000 0.811 6 E HN 0.562 nan 8.360 nan 0.000 0.502 7 L N 1.329 122.506 121.223 -0.076 0.000 2.456 7 L HA 0.228 4.598 4.340 0.051 0.000 0.257 7 L C 0.622 177.385 176.870 -0.177 0.000 1.162 7 L CA -0.629 54.098 54.840 -0.189 0.000 0.808 7 L CB 0.461 42.249 42.059 -0.451 0.000 1.136 7 L HN -0.111 nan 8.230 nan 0.000 0.466 8 K N 0.666 120.930 120.400 -0.228 0.000 2.139 8 K HA 0.567 4.918 4.320 0.051 0.000 0.243 8 K C -1.280 175.045 176.600 -0.458 0.000 0.983 8 K CA -0.577 55.614 56.287 -0.160 0.000 0.890 8 K CB 1.730 34.208 32.500 -0.037 0.000 1.090 8 K HN 0.280 nan 8.250 nan 0.000 0.445 9 Y N -1.160 119.145 120.300 0.008 0.000 2.588 9 Y HA 0.239 4.823 4.550 0.056 0.000 0.343 9 Y C 0.325 176.205 175.900 -0.033 0.000 1.065 9 Y CA -0.834 57.225 58.100 -0.067 0.000 1.038 9 Y CB 2.151 40.468 38.460 -0.239 0.000 1.297 9 Y HN 0.642 nan 8.280 nan 0.000 0.467 10 S N 0.042 115.806 115.700 0.107 0.000 2.664 10 S HA 0.459 4.959 4.470 0.051 0.000 0.304 10 S C 0.182 174.841 174.600 0.099 0.000 1.099 10 S CA -0.957 57.292 58.200 0.082 0.000 1.003 10 S CB 1.823 65.053 63.200 0.049 0.000 1.092 10 S HN 0.731 nan 8.310 nan 0.000 0.525 11 K N 0.241 120.671 120.400 0.049 0.000 2.442 11 K HA 0.034 4.385 4.320 0.051 0.000 0.198 11 K C 0.577 177.089 176.600 -0.146 0.000 1.042 11 K CA 0.797 57.071 56.287 -0.022 0.000 0.958 11 K CB -0.008 32.482 32.500 -0.016 0.000 0.766 11 K HN 0.545 nan 8.250 nan 0.000 0.474 12 E N 0.309 120.490 120.200 -0.031 0.000 2.419 12 E HA -0.007 4.374 4.350 0.051 0.000 0.190 12 E C -0.616 176.096 176.600 0.187 0.000 1.040 12 E CA 0.084 56.535 56.400 0.086 0.000 0.900 12 E CB 0.015 29.864 29.700 0.248 0.000 1.054 12 E HN 0.289 nan 8.360 nan 0.000 0.462 13 H N -0.696 118.558 119.070 0.308 0.000 2.886 13 H HA -0.133 4.454 4.556 0.052 0.000 0.294 13 H C -0.386 175.056 175.328 0.190 0.000 1.246 13 H CA 0.779 57.029 56.048 0.337 0.000 1.142 13 H CB -1.922 28.072 29.762 0.386 0.000 1.358 13 H HN 0.342 nan 8.280 nan 0.000 0.406 14 E N 0.636 120.933 120.200 0.160 0.000 2.222 14 E HA 0.404 4.784 4.350 0.051 0.000 0.272 14 E C 0.658 177.272 176.600 0.024 0.000 0.982 14 E CA -0.869 55.542 56.400 0.019 0.000 0.842 14 E CB 1.598 31.266 29.700 -0.055 0.000 1.144 14 E HN 0.344 nan 8.360 nan 0.000 0.397 15 W N 1.921 123.169 121.300 -0.087 0.000 2.719 15 W HA 0.700 5.389 4.660 0.048 0.000 0.352 15 W C -1.737 174.654 176.519 -0.213 0.000 1.085 15 W CA -1.093 56.082 57.345 -0.283 0.000 1.187 15 W CB 0.233 29.537 29.460 -0.260 0.000 1.417 15 W HN 0.245 nan 8.180 nan 0.000 0.557 16 L N 2.363 123.637 121.223 0.085 0.000 2.408 16 L HA 0.559 4.930 4.340 0.051 0.000 0.268 16 L C -0.203 176.852 176.870 0.309 0.000 0.986 16 L CA -0.906 54.004 54.840 0.116 0.000 0.820 16 L CB 2.174 44.219 42.059 -0.023 0.000 1.303 16 L HN 0.563 nan 8.230 nan 0.000 0.411 17 R N 2.151 122.879 120.500 0.379 0.000 2.476 17 R HA 0.401 4.771 4.340 0.051 0.000 0.305 17 R C -0.848 175.497 176.300 0.076 0.000 0.965 17 R CA -0.792 55.449 56.100 0.234 0.000 0.867 17 R CB 1.389 31.834 30.300 0.242 0.000 1.176 17 R HN 0.596 nan 8.270 nan 0.000 0.447 18 K N 3.179 123.527 120.400 -0.088 0.000 2.379 18 K HA 0.048 4.399 4.320 0.051 0.000 0.284 18 K C -0.410 176.016 176.600 -0.290 0.000 1.044 18 K CA -0.083 55.908 56.287 -0.492 0.000 0.974 18 K CB 0.736 32.970 32.500 -0.443 0.000 0.962 18 K HN 0.484 nan 8.250 nan 0.000 0.474 19 E N 1.983 121.993 120.200 -0.316 0.000 2.280 19 E HA 0.128 4.509 4.350 0.051 0.000 0.261 19 E C 0.814 177.307 176.600 -0.178 0.000 1.088 19 E CA -0.124 56.154 56.400 -0.203 0.000 0.915 19 E CB 1.162 30.750 29.700 -0.185 0.000 1.141 19 E HN 0.732 nan 8.360 nan 0.000 0.433 20 A N 1.278 124.021 122.820 -0.128 0.000 1.978 20 A HA -0.216 4.134 4.320 0.051 0.000 0.220 20 A C 1.309 178.836 177.584 -0.094 0.000 1.170 20 A CA 2.210 54.187 52.037 -0.099 0.000 0.636 20 A CB -0.521 18.434 19.000 -0.076 0.000 0.810 20 A HN 0.592 nan 8.150 nan 0.000 0.448 21 D N -2.665 117.676 120.400 -0.099 0.000 2.340 21 D HA 0.286 4.957 4.640 0.051 0.000 0.220 21 D C 1.183 177.428 176.300 -0.092 0.000 1.039 21 D CA 1.059 55.012 54.000 -0.079 0.000 0.866 21 D CB -0.395 40.366 40.800 -0.064 0.000 0.913 21 D HN 0.797 nan 8.370 nan 0.000 0.523 22 G N 0.085 108.796 108.800 -0.148 0.000 2.213 22 G HA2 -0.271 3.720 3.960 0.051 0.000 0.236 22 G HA3 -0.271 3.720 3.960 0.051 0.000 0.236 22 G C 0.571 175.316 174.900 -0.259 0.000 0.991 22 G CA 0.341 45.329 45.100 -0.186 0.000 0.629 22 G HN 0.776 nan 8.290 nan 0.000 0.517 23 T N -1.082 113.358 114.554 -0.189 0.000 2.856 23 T HA 0.523 4.903 4.350 0.051 0.000 0.306 23 T C 0.006 174.525 174.700 -0.303 0.000 1.062 23 T CA 0.008 62.031 62.100 -0.129 0.000 1.083 23 T CB 1.318 70.152 68.868 -0.058 0.000 0.984 23 T HN 0.353 nan 8.240 nan 0.000 0.542 24 Y N -0.127 120.157 120.300 -0.027 0.000 2.377 24 Y HA 0.445 4.997 4.550 0.004 0.000 0.339 24 Y C 0.935 176.779 175.900 -0.093 0.000 1.011 24 Y CA -0.853 57.218 58.100 -0.049 0.000 1.093 24 Y CB 2.006 40.439 38.460 -0.046 0.000 1.201 24 Y HN 0.710 nan 8.280 nan 0.000 0.455 25 T N 3.550 118.116 114.554 0.020 0.000 2.837 25 T HA 0.571 4.952 4.350 0.051 0.000 0.285 25 T C -0.669 173.857 174.700 -0.290 0.000 0.984 25 T CA -0.597 61.447 62.100 -0.093 0.000 1.049 25 T CB 0.825 69.667 68.868 -0.043 0.000 0.947 25 T HN 0.303 nan 8.240 nan 0.000 0.472 26 V N 2.121 121.637 119.914 -0.664 0.000 2.656 26 V HA 0.900 5.051 4.120 0.051 0.000 0.307 26 V C 0.496 175.792 176.094 -1.330 0.000 1.051 26 V CA -0.516 61.113 62.300 -1.119 0.000 0.893 26 V CB 1.823 32.867 31.823 -1.300 0.000 0.999 26 V HN 1.088 nan 8.190 nan 0.000 0.426 27 G N 3.109 110.754 108.800 -1.926 0.000 2.870 27 G HA2 0.790 4.781 3.960 0.051 0.000 0.299 27 G HA3 0.790 4.781 3.960 0.051 0.000 0.299 27 G C -1.129 173.258 174.900 -0.854 0.000 1.324 27 G CA -0.646 43.752 45.100 -1.169 0.000 0.808 27 G HN 0.923 nan 8.290 nan 0.000 0.535 28 I N -1.224 119.224 120.570 -0.204 0.000 2.707 28 I HA 0.764 4.965 4.170 0.051 0.000 0.309 28 I C 0.600 176.893 176.117 0.294 0.000 1.001 28 I CA -0.756 60.569 61.300 0.041 0.000 1.129 28 I CB 2.163 40.185 38.000 0.035 0.000 1.308 28 I HN 0.635 nan 8.210 nan 0.000 0.466 29 T N -0.313 114.447 114.554 0.343 0.000 2.816 29 T HA 0.171 4.552 4.350 0.051 0.000 0.282 29 T C 0.864 175.621 174.700 0.094 0.000 0.993 29 T CA 0.060 62.356 62.100 0.326 0.000 0.994 29 T CB 1.474 70.667 68.868 0.541 0.000 1.025 29 T HN 0.856 nan 8.240 nan 0.000 0.529 30 E N -0.258 119.972 120.200 0.051 0.000 2.085 30 E HA -0.281 4.099 4.350 0.051 0.000 0.194 30 E C 1.877 178.576 176.600 0.164 0.000 0.994 30 E CA 1.885 58.332 56.400 0.078 0.000 0.801 30 E CB -0.618 29.205 29.700 0.205 0.000 0.743 30 E HN 0.860 nan 8.360 nan 0.000 0.453 31 H N -0.507 118.665 119.070 0.169 0.000 2.352 31 H HA -0.127 4.460 4.556 0.050 0.000 0.299 31 H C 1.787 177.130 175.328 0.026 0.000 1.097 31 H CA 1.689 57.798 56.048 0.102 0.000 1.311 31 H CB -0.051 29.799 29.762 0.147 0.000 1.377 31 H HN 0.318 nan 8.280 nan 0.000 0.504 32 A N 1.101 123.949 122.820 0.047 0.000 1.877 32 A HA -0.264 4.086 4.320 0.051 0.000 0.216 32 A C 2.432 179.969 177.584 -0.077 0.000 1.186 32 A CA 2.128 54.129 52.037 -0.061 0.000 0.620 32 A CB -0.633 18.430 19.000 0.104 0.000 0.822 32 A HN 0.671 nan 8.150 nan 0.000 0.443 33 Q N -0.152 119.632 119.800 -0.027 0.000 2.167 33 Q HA -0.138 4.232 4.340 0.051 0.000 0.202 33 Q C 1.586 177.554 176.000 -0.053 0.000 0.970 33 Q CA 2.041 57.822 55.803 -0.037 0.000 0.855 33 Q CB -0.519 28.202 28.738 -0.027 0.000 0.911 33 Q HN 0.588 nan 8.270 nan 0.000 0.438 34 E N 0.663 120.826 120.200 -0.061 0.000 2.077 34 E HA -0.088 4.293 4.350 0.051 0.000 0.193 34 E C 1.771 178.310 176.600 -0.102 0.000 0.989 34 E CA 1.288 57.650 56.400 -0.064 0.000 0.800 34 E CB -0.328 29.347 29.700 -0.042 0.000 0.746 34 E HN 0.502 nan 8.360 nan 0.000 0.452 35 L N -0.326 120.788 121.223 -0.183 0.000 2.109 35 L HA -0.088 4.282 4.340 0.051 0.000 0.207 35 L C 2.380 179.187 176.870 -0.104 0.000 1.086 35 L CA 0.655 55.386 54.840 -0.181 0.000 0.760 35 L CB -0.245 41.635 42.059 -0.298 0.000 0.910 35 L HN 0.206 nan 8.230 nan 0.000 0.437 36 L N -0.797 120.374 121.223 -0.087 0.000 2.093 36 L HA 0.001 4.372 4.340 0.051 0.000 0.208 36 L C 1.368 178.217 176.870 -0.035 0.000 1.085 36 L CA 0.803 55.613 54.840 -0.050 0.000 0.755 36 L CB -0.796 41.239 42.059 -0.040 0.000 0.904 36 L HN 0.472 nan 8.230 nan 0.000 0.435 37 G N -0.254 108.524 108.800 -0.036 0.000 2.615 37 G HA2 -0.273 3.718 3.960 0.051 0.000 0.218 37 G HA3 -0.273 3.718 3.960 0.051 0.000 0.218 37 G C -0.669 174.222 174.900 -0.015 0.000 1.339 37 G CA -0.235 44.852 45.100 -0.022 0.000 0.884 37 G HN 0.179 nan 8.290 nan 0.000 0.559 38 D N 0.468 120.863 120.400 -0.008 0.000 2.382 38 D HA 0.400 5.070 4.640 0.051 0.000 0.259 38 D C 0.811 177.111 176.300 0.001 0.000 1.224 38 D CA 0.013 54.011 54.000 -0.003 0.000 0.894 38 D CB 0.499 41.299 40.800 -0.000 0.000 1.127 38 D HN 0.455 nan 8.370 nan 0.000 0.487 39 M N 3.683 123.282 119.600 -0.001 0.000 2.228 39 M HA 0.073 4.584 4.480 0.051 0.000 0.351 39 M C 0.873 177.187 176.300 0.023 0.000 1.233 39 M CA 0.014 55.316 55.300 0.004 0.000 1.129 39 M CB 1.418 34.009 32.600 -0.014 0.000 1.604 39 M HN 0.314 nan 8.290 nan 0.000 0.457 40 V N 2.268 122.213 119.914 0.053 0.000 3.562 40 V HA 0.496 4.646 4.120 0.051 0.000 0.270 40 V C -0.403 175.798 176.094 0.179 0.000 1.418 40 V CA -0.224 62.125 62.300 0.082 0.000 1.033 40 V CB 0.234 32.095 31.823 0.063 0.000 0.820 40 V HN 0.713 nan 8.190 nan 0.000 0.441 41 F N 0.321 120.251 119.950 -0.034 0.000 2.654 41 F HA 0.768 5.327 4.527 0.053 0.000 0.314 41 F C -1.791 173.982 175.800 -0.045 0.000 1.116 41 F CA -1.134 56.843 58.000 -0.039 0.000 1.017 41 F CB 1.940 40.919 39.000 -0.034 0.000 1.285 41 F HN -0.185 nan 8.300 nan 0.000 0.448 42 V N 4.657 124.187 119.914 -0.641 0.000 2.443 42 V HA 0.306 4.457 4.120 0.051 0.000 0.293 42 V C -1.074 174.393 176.094 -1.046 0.000 1.021 42 V CA -0.663 61.206 62.300 -0.718 0.000 0.848 42 V CB 1.498 33.111 31.823 -0.350 0.000 0.998 42 V HN 0.680 nan 8.190 nan 0.000 0.424 43 D N 4.745 124.478 120.400 -1.111 0.000 2.316 43 D HA 0.419 5.090 4.640 0.051 0.000 0.245 43 D C -0.370 175.736 176.300 -0.324 0.000 1.171 43 D CA 0.097 53.694 54.000 -0.671 0.000 0.856 43 D CB 0.913 41.484 40.800 -0.381 0.000 1.090 43 D HN 0.385 nan 8.370 nan 0.000 0.476 44 L N 5.254 126.349 121.223 -0.213 0.000 2.357 44 L HA 0.468 4.838 4.340 0.051 0.000 0.273 44 L C -1.570 175.218 176.870 -0.136 0.000 1.080 44 L CA -1.701 53.044 54.840 -0.158 0.000 0.803 44 L CB 1.336 43.322 42.059 -0.121 0.000 1.174 44 L HN 0.339 nan 8.230 nan 0.000 0.443 45 P HA 0.096 nan 4.420 nan 0.000 0.274 45 P C -0.958 176.278 177.300 -0.107 0.000 1.256 45 P CA -0.508 62.485 63.100 -0.178 0.000 0.795 45 P CB 0.651 32.158 31.700 -0.321 0.000 1.038 46 E N -0.253 119.895 120.200 -0.087 0.000 2.259 46 E HA 0.214 4.595 4.350 0.051 0.000 0.281 46 E C -0.467 176.111 176.600 -0.037 0.000 1.037 46 E CA -0.576 55.795 56.400 -0.048 0.000 0.854 46 E CB 0.533 30.210 29.700 -0.039 0.000 1.051 46 E HN 0.091 nan 8.360 nan 0.000 0.409 47 V N 4.038 123.946 119.914 -0.009 0.000 2.617 47 V HA 0.137 4.288 4.120 0.051 0.000 0.304 47 V C 1.482 177.579 176.094 0.004 0.000 1.040 47 V CA 1.710 64.017 62.300 0.012 0.000 1.149 47 V CB 0.495 32.338 31.823 0.032 0.000 0.914 47 V HN 1.087 nan 8.190 nan 0.000 0.487 48 G N 3.508 112.312 108.800 0.007 0.000 2.213 48 G HA2 -0.113 3.878 3.960 0.051 0.000 0.236 48 G HA3 -0.113 3.878 3.960 0.051 0.000 0.236 48 G C 0.466 175.362 174.900 -0.007 0.000 0.991 48 G CA 0.145 45.248 45.100 0.004 0.000 0.629 48 G HN 1.572 nan 8.290 nan 0.000 0.517 49 A N 0.356 123.162 122.820 -0.023 0.000 2.498 49 A HA 0.585 4.935 4.320 0.051 0.000 0.239 49 A C 0.662 178.228 177.584 -0.031 0.000 1.068 49 A CA 1.485 53.501 52.037 -0.036 0.000 0.766 49 A CB 0.273 19.234 19.000 -0.065 0.000 1.003 49 A HN 0.806 nan 8.150 nan 0.000 0.497 50 T N 1.984 116.523 114.554 -0.025 0.000 2.767 50 T HA 0.532 4.913 4.350 0.051 0.000 0.284 50 T C -0.037 174.648 174.700 -0.024 0.000 0.973 50 T CA -0.152 61.938 62.100 -0.016 0.000 0.996 50 T CB 0.800 69.664 68.868 -0.007 0.000 0.927 50 T HN 1.179 nan 8.240 nan 0.000 0.456 51 V N 0.725 120.626 119.914 -0.022 0.000 2.914 51 V HA 0.833 4.984 4.120 0.051 0.000 0.314 51 V C -0.125 175.967 176.094 -0.004 0.000 1.084 51 V CA -0.916 61.370 62.300 -0.024 0.000 0.963 51 V CB 2.129 33.920 31.823 -0.052 0.000 1.025 51 V HN 0.737 nan 8.190 nan 0.000 0.432 52 S N 1.747 117.448 115.700 0.001 0.000 2.617 52 S HA 0.765 5.266 4.470 0.051 0.000 0.283 52 S C 0.495 175.104 174.600 0.015 0.000 1.189 52 S CA -0.011 58.193 58.200 0.006 0.000 1.036 52 S CB 1.492 64.695 63.200 0.003 0.000 1.014 52 S HN 1.619 nan 8.310 nan 0.000 0.522 53 A N 1.092 123.918 122.820 0.011 0.000 2.566 53 A HA 0.453 4.803 4.320 0.051 0.000 0.245 53 A C 1.502 179.092 177.584 0.009 0.000 1.056 53 A CA 0.540 52.584 52.037 0.013 0.000 0.757 53 A CB -1.200 17.797 19.000 -0.005 0.000 0.979 53 A HN 1.781 nan 8.150 nan 0.000 0.508 54 G N 2.179 110.997 108.800 0.030 0.000 2.217 54 G HA2 -0.198 3.792 3.960 0.051 0.000 0.246 54 G HA3 -0.198 3.792 3.960 0.051 0.000 0.246 54 G C -0.047 174.907 174.900 0.091 0.000 0.990 54 G CA 0.276 45.371 45.100 -0.008 0.000 0.627 54 G HN 0.840 nan 8.290 nan 0.000 0.522 55 D N 2.732 123.196 120.400 0.106 0.000 2.424 55 D HA 0.378 5.048 4.640 0.051 0.000 0.244 55 D C 0.513 176.935 176.300 0.204 0.000 1.134 55 D CA 0.206 54.276 54.000 0.116 0.000 0.881 55 D CB 0.715 41.538 40.800 0.038 0.000 1.191 55 D HN 0.513 nan 8.370 nan 0.000 0.445 56 D N 0.928 121.449 120.400 0.201 0.000 2.417 56 D HA -0.002 4.668 4.640 0.051 0.000 0.250 56 D C 0.918 177.171 176.300 -0.077 0.000 1.166 56 D CA -0.439 53.569 54.000 0.015 0.000 0.881 56 D CB 0.783 41.561 40.800 -0.036 0.000 1.164 56 D HN 0.478 nan 8.370 nan 0.000 0.467 57 C N 0.489 119.690 119.300 -0.164 0.000 4.027 57 C HA 0.749 5.239 4.460 0.051 0.000 0.351 57 C C 0.375 175.203 174.990 -0.271 0.000 1.634 57 C CA 0.173 59.053 59.018 -0.231 0.000 1.897 57 C CB -0.540 27.001 27.740 -0.332 0.000 2.949 57 C HN 0.825 nan 8.230 nan 0.000 0.684 58 A N 0.357 123.042 122.820 -0.225 0.000 2.593 58 A HA 0.853 5.204 4.320 0.051 0.000 0.290 58 A C -1.557 175.909 177.584 -0.197 0.000 1.126 58 A CA -0.342 51.578 52.037 -0.195 0.000 0.695 58 A CB 1.258 20.181 19.000 -0.128 0.000 1.290 58 A HN 0.609 nan 8.150 nan 0.000 0.414 59 V N 0.093 119.878 119.914 -0.216 0.000 2.709 59 V HA 0.729 4.879 4.120 0.051 0.000 0.308 59 V C 0.067 176.020 176.094 -0.236 0.000 1.062 59 V CA -0.209 61.975 62.300 -0.193 0.000 0.901 59 V CB 1.690 33.437 31.823 -0.126 0.000 1.003 59 V HN 1.541 nan 8.190 nan 0.000 0.425 60 A N 3.465 126.190 122.820 -0.157 0.000 2.288 60 A HA 0.798 5.149 4.320 0.051 0.000 0.320 60 A C -0.425 177.124 177.584 -0.060 0.000 1.217 60 A CA -0.458 51.497 52.037 -0.135 0.000 0.840 60 A CB 0.883 19.824 19.000 -0.098 0.000 1.179 60 A HN 0.863 nan 8.150 nan 0.000 0.504 61 E N 2.139 122.330 120.200 -0.015 0.000 2.210 61 E HA 0.565 4.946 4.350 0.051 0.000 0.266 61 E C -0.136 176.497 176.600 0.054 0.000 0.883 61 E CA -0.419 56.020 56.400 0.064 0.000 0.761 61 E CB 1.459 31.274 29.700 0.191 0.000 1.156 61 E HN 0.757 nan 8.360 nan 0.000 0.412 62 S N 1.833 117.552 115.700 0.032 0.000 2.776 62 S HA 0.256 4.757 4.470 0.051 0.000 0.306 62 S C 1.322 175.935 174.600 0.023 0.000 1.114 62 S CA -0.113 58.099 58.200 0.021 0.000 0.973 62 S CB 0.772 63.974 63.200 0.002 0.000 1.250 62 S HN 0.554 nan 8.310 nan 0.000 0.549 63 V N -0.799 119.123 119.914 0.013 0.000 2.867 63 V HA -0.016 4.134 4.120 0.051 0.000 0.260 63 V C 1.625 177.722 176.094 0.006 0.000 1.099 63 V CA 1.869 64.175 62.300 0.009 0.000 1.122 63 V CB -1.615 30.210 31.823 0.004 0.000 0.708 63 V HN 0.996 nan 8.190 nan 0.000 0.490 64 K N 0.009 120.411 120.400 0.004 0.000 2.450 64 K HA 0.744 5.094 4.320 0.051 0.000 0.206 64 K C 0.395 176.997 176.600 0.003 0.000 1.148 64 K CA 0.484 56.771 56.287 0.001 0.000 1.014 64 K CB 0.984 33.482 32.500 -0.003 0.000 0.966 64 K HN 0.564 nan 8.250 nan 0.000 0.566 65 A N 0.681 123.504 122.820 0.006 0.000 2.599 65 A HA 0.805 5.156 4.320 0.051 0.000 0.290 65 A C -1.806 175.786 177.584 0.013 0.000 1.101 65 A CA -0.509 51.532 52.037 0.007 0.000 0.674 65 A CB 1.590 20.588 19.000 -0.002 0.000 1.277 65 A HN 0.281 nan 8.150 nan 0.000 0.419 66 A N -0.257 122.571 122.820 0.014 0.000 2.539 66 A HA 0.925 5.275 4.320 0.051 0.000 0.296 66 A C -0.561 177.025 177.584 0.003 0.000 1.073 66 A CA 0.054 52.099 52.037 0.014 0.000 0.700 66 A CB 1.580 20.600 19.000 0.032 0.000 1.296 66 A HN 2.110 nan 8.150 nan 0.000 0.405 67 S N 0.604 116.293 115.700 -0.018 0.000 2.548 67 S HA 0.516 5.017 4.470 0.051 0.000 0.276 67 S C -1.447 173.095 174.600 -0.095 0.000 1.129 67 S CA -0.646 57.536 58.200 -0.029 0.000 0.931 67 S CB 1.106 64.303 63.200 -0.005 0.000 1.068 67 S HN 0.672 nan 8.310 nan 0.000 0.480 68 D N 2.475 122.785 120.400 -0.149 0.000 2.423 68 D HA 0.274 4.945 4.640 0.051 0.000 0.238 68 D C -0.169 175.829 176.300 -0.504 0.000 1.142 68 D CA 0.639 54.428 54.000 -0.352 0.000 0.884 68 D CB 0.442 40.956 40.800 -0.477 0.000 1.199 68 D HN 0.498 nan 8.370 nan 0.000 0.438 69 I N 2.274 122.553 120.570 -0.486 0.000 2.389 69 I HA 0.200 4.401 4.170 0.051 0.000 0.288 69 I C -0.556 175.333 176.117 -0.379 0.000 0.999 69 I CA -0.794 60.303 61.300 -0.338 0.000 1.129 69 I CB 0.908 38.843 38.000 -0.108 0.000 1.288 69 I HN 0.189 nan 8.210 nan 0.000 0.444 70 Y N 3.750 124.087 120.300 0.062 0.000 2.419 70 Y HA 0.576 5.155 4.550 0.048 0.000 0.328 70 Y C 0.762 176.720 175.900 0.097 0.000 1.162 70 Y CA -0.922 57.205 58.100 0.046 0.000 1.174 70 Y CB 1.404 39.884 38.460 0.034 0.000 1.228 70 Y HN 0.590 nan 8.280 nan 0.000 0.473 71 A N 4.546 127.497 122.820 0.218 0.000 2.491 71 A HA 0.159 4.510 4.320 0.051 0.000 0.261 71 A C -1.733 175.946 177.584 0.158 0.000 1.101 71 A CA -1.079 51.077 52.037 0.199 0.000 0.772 71 A CB -0.204 18.847 19.000 0.086 0.000 1.043 71 A HN 0.605 nan 8.150 nan 0.000 0.501 72 P HA 0.013 nan 4.420 nan 0.000 0.227 72 P C 0.311 177.603 177.300 -0.013 0.000 1.161 72 P CA 1.264 64.385 63.100 0.035 0.000 0.788 72 P CB -0.300 31.382 31.700 -0.030 0.000 0.822 73 V N -4.822 115.088 119.914 -0.007 0.000 3.130 73 V HA 0.619 4.770 4.120 0.051 0.000 0.310 73 V C -0.224 175.877 176.094 0.011 0.000 1.158 73 V CA -1.142 61.139 62.300 -0.031 0.000 1.029 73 V CB 1.559 33.321 31.823 -0.103 0.000 1.057 73 V HN -0.230 nan 8.190 nan 0.000 0.436 74 S N 0.667 116.369 115.700 0.004 0.000 2.580 74 S HA 0.863 5.364 4.470 0.051 0.000 0.274 74 S C 0.424 175.040 174.600 0.028 0.000 1.329 74 S CA 0.496 58.705 58.200 0.015 0.000 1.036 74 S CB 0.875 64.080 63.200 0.008 0.000 0.919 74 S HN 1.888 nan 8.310 nan 0.000 0.515 75 G N 0.964 109.782 108.800 0.031 0.000 2.351 75 G HA2 0.272 4.263 3.960 0.051 0.000 0.279 75 G HA3 0.272 4.263 3.960 0.051 0.000 0.279 75 G C -1.900 173.020 174.900 0.034 0.000 1.297 75 G CA -0.840 44.285 45.100 0.042 0.000 0.886 75 G HN 0.634 nan 8.290 nan 0.000 0.493 76 E N 0.037 120.264 120.200 0.045 0.000 2.166 76 E HA 0.490 4.870 4.350 0.051 0.000 0.275 76 E C -0.182 176.449 176.600 0.053 0.000 0.941 76 E CA -0.875 55.545 56.400 0.033 0.000 0.784 76 E CB 0.947 30.666 29.700 0.032 0.000 1.115 76 E HN 0.300 nan 8.360 nan 0.000 0.399 77 I N 6.137 126.722 120.570 0.024 0.000 2.505 77 I HA -0.048 4.152 4.170 0.051 0.000 0.287 77 I C 1.267 177.426 176.117 0.070 0.000 1.104 77 I CA 0.324 61.653 61.300 0.048 0.000 1.387 77 I CB 0.566 38.539 38.000 -0.045 0.000 1.404 77 I HN 0.510 nan 8.210 nan 0.000 0.528 78 V N 3.478 123.458 119.914 0.111 0.000 3.661 78 V HA 0.670 4.821 4.120 0.051 0.000 0.271 78 V C 0.601 176.761 176.094 0.109 0.000 1.315 78 V CA 0.419 62.772 62.300 0.088 0.000 1.072 78 V CB 0.212 32.076 31.823 0.068 0.000 0.830 78 V HN 0.763 nan 8.190 nan 0.000 0.443 79 A N 0.220 123.144 122.820 0.173 0.000 2.605 79 A HA 0.804 5.155 4.320 0.051 0.000 0.294 79 A C -0.957 176.830 177.584 0.339 0.000 1.062 79 A CA 0.052 52.228 52.037 0.232 0.000 0.682 79 A CB 1.804 20.948 19.000 0.239 0.000 1.278 79 A HN 1.431 nan 8.150 nan 0.000 0.410 80 V N -0.725 119.358 119.914 0.282 0.000 3.040 80 V HA 0.760 4.911 4.120 0.051 0.000 0.312 80 V C -0.450 175.596 176.094 -0.081 0.000 1.115 80 V CA -0.998 61.394 62.300 0.152 0.000 0.998 80 V CB 2.145 33.991 31.823 0.038 0.000 1.042 80 V HN 0.897 nan 8.190 nan 0.000 0.433 81 N N 2.193 120.538 118.700 -0.592 0.000 2.663 81 N HA 0.197 4.968 4.740 0.051 0.000 0.250 81 N C 0.603 175.881 175.510 -0.386 0.000 1.129 81 N CA 0.014 52.517 53.050 -0.912 0.000 0.995 81 N CB 0.333 37.826 38.487 -1.657 0.000 1.324 81 N HN 0.764 nan 8.380 nan 0.000 0.512 82 D N 1.927 122.224 120.400 -0.172 0.000 2.263 82 D HA -0.119 4.551 4.640 0.051 0.000 0.208 82 D C 1.383 177.629 176.300 -0.090 0.000 0.971 82 D CA 0.586 54.531 54.000 -0.092 0.000 0.867 82 D CB 0.196 40.983 40.800 -0.022 0.000 0.929 82 D HN 0.646 nan 8.370 nan 0.000 0.492 83 A N 0.778 123.533 122.820 -0.109 0.000 2.019 83 A HA -0.113 4.238 4.320 0.051 0.000 0.219 83 A C 2.270 179.796 177.584 -0.096 0.000 1.164 83 A CA 0.631 52.621 52.037 -0.078 0.000 0.644 83 A CB -0.593 18.373 19.000 -0.056 0.000 0.805 83 A HN 0.230 nan 8.150 nan 0.000 0.449 84 L N -0.387 120.741 121.223 -0.159 0.000 2.376 84 L HA -0.085 4.286 4.340 0.051 0.000 0.219 84 L C 2.399 179.219 176.870 -0.082 0.000 1.133 84 L CA 0.871 55.626 54.840 -0.141 0.000 0.816 84 L CB -0.325 41.606 42.059 -0.213 0.000 0.933 84 L HN 0.296 nan 8.230 nan 0.000 0.449 85 S N -0.312 115.353 115.700 -0.060 0.000 2.423 85 S HA -0.120 4.380 4.470 0.051 0.000 0.231 85 S C 1.167 175.782 174.600 0.025 0.000 1.014 85 S CA 1.116 59.318 58.200 0.002 0.000 0.965 85 S CB -0.020 63.184 63.200 0.007 0.000 0.785 85 S HN 0.463 nan 8.310 nan 0.000 0.495 86 D N 0.117 120.518 120.400 0.002 0.000 2.454 86 D HA 0.203 4.873 4.640 0.051 0.000 0.219 86 D C -0.040 176.262 176.300 0.003 0.000 1.081 86 D CA 0.349 54.354 54.000 0.008 0.000 0.867 86 D CB 0.498 41.301 40.800 0.005 0.000 1.054 86 D HN 0.116 nan 8.370 nan 0.000 0.500 87 S N 1.689 117.382 115.700 -0.011 0.000 2.204 87 S HA 0.184 4.684 4.470 0.051 0.000 0.178 87 S C -2.017 172.566 174.600 -0.028 0.000 1.493 87 S CA -0.827 57.365 58.200 -0.014 0.000 1.266 87 S CB 1.796 64.987 63.200 -0.014 0.000 1.232 87 S HN 0.070 nan 8.310 nan 0.000 0.406 88 P HA -0.136 nan 4.420 nan 0.000 0.226 88 P C 1.318 178.598 177.300 -0.033 0.000 1.153 88 P CA 0.882 63.959 63.100 -0.038 0.000 0.777 88 P CB 0.153 31.847 31.700 -0.009 0.000 0.794 89 E N 0.791 120.982 120.200 -0.016 0.000 2.409 89 E HA -0.113 4.268 4.350 0.051 0.000 0.198 89 E C 1.902 178.494 176.600 -0.013 0.000 1.024 89 E CA 0.491 56.884 56.400 -0.012 0.000 0.861 89 E CB -1.235 28.463 29.700 -0.003 0.000 0.788 89 E HN 0.305 nan 8.360 nan 0.000 0.521 90 L N 0.850 122.062 121.223 -0.020 0.000 2.127 90 L HA -0.176 4.194 4.340 0.051 0.000 0.211 90 L C 2.548 179.411 176.870 -0.011 0.000 1.089 90 L CA 0.840 55.672 54.840 -0.012 0.000 0.757 90 L CB -0.467 41.579 42.059 -0.022 0.000 0.899 90 L HN 0.009 nan 8.230 nan 0.000 0.434 91 V N 0.145 120.041 119.914 -0.030 0.000 2.407 91 V HA -0.285 3.865 4.120 0.051 0.000 0.248 91 V C 1.949 178.030 176.094 -0.022 0.000 1.055 91 V CA 2.248 64.533 62.300 -0.026 0.000 1.049 91 V CB -0.805 30.990 31.823 -0.046 0.000 0.662 91 V HN 0.545 nan 8.190 nan 0.000 0.455 92 N N 0.715 119.404 118.700 -0.019 0.000 2.135 92 N HA -0.141 4.630 4.740 0.051 0.000 0.186 92 N C 1.970 177.475 175.510 -0.007 0.000 1.027 92 N CA 1.581 54.622 53.050 -0.014 0.000 0.849 92 N CB -0.244 38.238 38.487 -0.009 0.000 1.002 92 N HN 0.581 nan 8.380 nan 0.000 0.425 93 S N 0.243 115.944 115.700 0.001 0.000 2.446 93 S HA -0.033 4.468 4.470 0.051 0.000 0.225 93 S C 0.529 175.140 174.600 0.018 0.000 1.016 93 S CA 0.428 58.634 58.200 0.011 0.000 0.943 93 S CB -0.156 63.052 63.200 0.014 0.000 0.786 93 S HN 0.496 nan 8.310 nan 0.000 0.508 94 E N 0.444 120.655 120.200 0.017 0.000 3.832 94 E HA 0.259 4.639 4.350 0.051 0.000 0.250 94 E C -2.529 174.087 176.600 0.028 0.000 1.215 94 E CA -1.678 54.743 56.400 0.035 0.000 1.179 94 E CB 0.949 30.686 29.700 0.063 0.000 1.270 94 E HN 0.248 nan 8.360 nan 0.000 0.405 95 P HA -0.166 nan 4.420 nan 0.000 0.220 95 P C 0.289 177.562 177.300 -0.046 0.000 1.148 95 P CA 1.041 64.079 63.100 -0.102 0.000 0.803 95 P CB -0.031 31.478 31.700 -0.319 0.000 0.782 96 Y N -1.315 118.985 120.300 0.001 0.000 2.457 96 Y HA 0.431 5.011 4.550 0.049 0.000 0.263 96 Y C 2.011 177.798 175.900 -0.189 0.000 1.164 96 Y CA -0.022 57.830 58.100 -0.413 0.000 1.274 96 Y CB -0.202 37.914 38.460 -0.573 0.000 1.097 96 Y HN 0.014 nan 8.280 nan 0.000 0.523 97 A N -0.615 122.310 122.820 0.175 0.000 2.290 97 A HA 0.531 4.882 4.320 0.051 0.000 0.204 97 A C 2.113 179.898 177.584 0.335 0.000 2.001 97 A CA 0.386 52.536 52.037 0.188 0.000 1.643 97 A CB -0.887 18.180 19.000 0.111 0.000 1.293 97 A HN 0.124 nan 8.150 nan 0.000 0.474 98 G N -0.282 108.665 108.800 0.245 0.000 2.559 98 G HA2 0.220 4.211 3.960 0.051 0.000 0.216 98 G HA3 0.220 4.211 3.960 0.051 0.000 0.216 98 G C 1.049 176.047 174.900 0.164 0.000 1.126 98 G CA 1.275 46.528 45.100 0.256 0.000 0.778 98 G HN 1.065 nan 8.290 nan 0.000 0.543 99 G N 0.592 109.489 108.800 0.162 0.000 3.233 99 G HA2 0.184 4.175 3.960 0.051 0.000 0.227 99 G HA3 0.184 4.175 3.960 0.051 0.000 0.227 99 G C 0.762 175.723 174.900 0.101 0.000 1.175 99 G CA -0.595 44.541 45.100 0.059 0.000 0.781 99 G HN 0.452 nan 8.290 nan 0.000 0.542 100 W N 0.209 121.617 121.300 0.180 0.000 2.253 100 W HA 0.227 4.920 4.660 0.055 0.000 0.348 100 W C -0.114 176.381 176.519 -0.040 0.000 1.267 100 W CA -0.570 56.837 57.345 0.103 0.000 1.298 100 W CB 0.389 29.947 29.460 0.163 0.000 1.181 100 W HN 0.025 nan 8.180 nan 0.000 0.585 101 I N 2.009 122.510 120.570 -0.115 0.000 3.136 101 I HA 0.174 4.375 4.170 0.051 0.000 0.262 101 I C 0.121 176.244 176.117 0.011 0.000 1.132 101 I CA 0.401 61.577 61.300 -0.207 0.000 1.450 101 I CB -0.029 37.907 38.000 -0.107 0.000 1.315 101 I HN 0.376 nan 8.210 nan 0.000 0.460 102 F N -0.272 119.762 119.950 0.141 0.000 2.711 102 F HA 0.672 5.223 4.527 0.041 0.000 0.313 102 F C -1.313 174.657 175.800 0.283 0.000 1.141 102 F CA -1.326 56.822 58.000 0.247 0.000 0.941 102 F CB 1.069 40.103 39.000 0.055 0.000 1.349 102 F HN -0.356 nan 8.300 nan 0.000 0.464 103 K N 1.902 122.578 120.400 0.461 0.000 2.316 103 K HA 0.747 5.098 4.320 0.051 0.000 0.251 103 K C -1.698 175.091 176.600 0.315 0.000 0.934 103 K CA -0.827 55.593 56.287 0.221 0.000 0.802 103 K CB 2.958 35.504 32.500 0.077 0.000 1.171 103 K HN 0.800 nan 8.250 nan 0.000 0.426 104 I N 1.463 122.181 120.570 0.247 0.000 2.582 104 I HA 0.262 4.463 4.170 0.051 0.000 0.292 104 I C -1.305 174.924 176.117 0.185 0.000 1.066 104 I CA -0.774 60.673 61.300 0.245 0.000 1.053 104 I CB 1.552 39.740 38.000 0.313 0.000 1.241 104 I HN 0.480 nan 8.210 nan 0.000 0.421 105 K N 6.813 127.294 120.400 0.135 0.000 2.264 105 K HA 0.622 4.973 4.320 0.051 0.000 0.277 105 K C -0.436 176.233 176.600 0.115 0.000 1.067 105 K CA -0.428 55.928 56.287 0.115 0.000 0.900 105 K CB 1.121 33.663 32.500 0.070 0.000 1.124 105 K HN 0.692 nan 8.250 nan 0.000 0.469 106 A N 2.830 125.741 122.820 0.152 0.000 2.477 106 A HA 0.098 4.448 4.320 0.051 0.000 0.246 106 A C 0.900 178.527 177.584 0.072 0.000 1.078 106 A CA 0.087 52.188 52.037 0.108 0.000 0.770 106 A CB 0.342 19.416 19.000 0.123 0.000 1.011 106 A HN 0.919 nan 8.150 nan 0.000 0.494 107 S N 0.286 116.014 115.700 0.046 0.000 2.517 107 S HA 0.154 4.655 4.470 0.051 0.000 0.214 107 S C 0.034 174.649 174.600 0.026 0.000 0.991 107 S CA 0.583 58.803 58.200 0.033 0.000 0.906 107 S CB 0.125 63.340 63.200 0.025 0.000 0.789 107 S HN 0.717 nan 8.310 nan 0.000 0.513 108 D N 0.643 121.057 120.400 0.022 0.000 2.323 108 D HA 0.334 5.005 4.640 0.051 0.000 0.242 108 D C 0.228 176.535 176.300 0.012 0.000 1.347 108 D CA -0.216 53.792 54.000 0.015 0.000 0.988 108 D CB 1.551 42.355 40.800 0.007 0.000 1.314 108 D HN -0.049 nan 8.370 nan 0.000 0.564 109 E N 0.653 120.866 120.200 0.023 0.000 2.209 109 E HA -0.159 4.222 4.350 0.051 0.000 0.196 109 E C 1.807 178.413 176.600 0.011 0.000 0.993 109 E CA 1.428 57.845 56.400 0.028 0.000 0.819 109 E CB 0.273 29.997 29.700 0.040 0.000 0.745 109 E HN 0.494 nan 8.360 nan 0.000 0.477 110 S N 0.024 115.728 115.700 0.007 0.000 2.419 110 S HA -0.188 4.312 4.470 0.051 0.000 0.233 110 S C 1.648 176.243 174.600 -0.008 0.000 1.016 110 S CA 1.079 59.280 58.200 0.002 0.000 0.974 110 S CB -0.216 62.986 63.200 0.002 0.000 0.786 110 S HN 0.292 nan 8.310 nan 0.000 0.492 111 E N 1.280 121.470 120.200 -0.017 0.000 2.268 111 E HA 0.023 4.404 4.350 0.051 0.000 0.195 111 E C 1.743 178.315 176.600 -0.047 0.000 0.995 111 E CA 0.897 57.279 56.400 -0.030 0.000 0.836 111 E CB -0.460 29.219 29.700 -0.035 0.000 0.763 111 E HN 0.615 nan 8.360 nan 0.000 0.491 112 L N 0.760 121.951 121.223 -0.054 0.000 2.261 112 L HA -0.180 4.191 4.340 0.051 0.000 0.216 112 L C 1.944 178.794 176.870 -0.033 0.000 1.114 112 L CA 1.046 55.843 54.840 -0.071 0.000 0.777 112 L CB -0.467 41.562 42.059 -0.050 0.000 0.910 112 L HN 0.089 nan 8.230 nan 0.000 0.440 113 E N -0.129 120.061 120.200 -0.016 0.000 2.274 113 E HA -0.100 4.280 4.350 0.051 0.000 0.194 113 E C 2.018 178.617 176.600 -0.002 0.000 0.996 113 E CA 0.840 57.238 56.400 -0.003 0.000 0.840 113 E CB 0.058 29.759 29.700 0.001 0.000 0.772 113 E HN 0.361 nan 8.360 nan 0.000 0.491 114 S N 0.504 116.197 115.700 -0.011 0.000 2.603 114 S HA 0.082 4.583 4.470 0.051 0.000 0.220 114 S C 0.710 175.311 174.600 0.001 0.000 0.967 114 S CA 0.084 58.280 58.200 -0.006 0.000 0.920 114 S CB 0.085 63.276 63.200 -0.015 0.000 0.773 114 S HN 0.122 nan 8.310 nan 0.000 0.529 115 L N 1.567 122.788 121.223 -0.003 0.000 2.439 115 L HA 0.389 4.760 4.340 0.051 0.000 0.261 115 L C -0.022 176.882 176.870 0.057 0.000 1.153 115 L CA -0.385 54.463 54.840 0.013 0.000 0.808 115 L CB 0.411 42.456 42.059 -0.025 0.000 1.126 115 L HN 0.076 nan 8.230 nan 0.000 0.460 116 L N 1.235 122.525 121.223 0.111 0.000 2.322 116 L HA 0.309 4.680 4.340 0.051 0.000 0.279 116 L C -0.201 176.798 176.870 0.214 0.000 1.036 116 L CA -0.863 54.072 54.840 0.158 0.000 0.807 116 L CB 1.707 43.897 42.059 0.217 0.000 1.226 116 L HN 0.663 nan 8.230 nan 0.000 0.433 117 D N 1.765 122.270 120.400 0.175 0.000 2.433 117 D HA 0.188 4.858 4.640 0.051 0.000 0.255 117 D C 0.866 177.314 176.300 0.247 0.000 1.226 117 D CA -0.176 53.949 54.000 0.208 0.000 1.015 117 D CB 1.143 42.017 40.800 0.123 0.000 1.091 117 D HN 0.503 nan 8.370 nan 0.000 0.527 118 A N -0.013 122.949 122.820 0.237 0.000 1.940 118 A HA -0.158 4.193 4.320 0.051 0.000 0.219 118 A C 2.137 179.734 177.584 0.021 0.000 1.176 118 A CA 2.299 54.404 52.037 0.113 0.000 0.631 118 A CB -1.295 17.785 19.000 0.134 0.000 0.814 118 A HN 0.694 nan 8.150 nan 0.000 0.446 119 T N 0.260 114.838 114.554 0.039 0.000 2.746 119 T HA -0.018 4.363 4.350 0.051 0.000 0.267 119 T C 2.209 176.910 174.700 0.001 0.000 1.039 119 T CA 1.586 63.692 62.100 0.009 0.000 1.142 119 T CB -0.432 68.445 68.868 0.015 0.000 0.866 119 T HN 0.606 nan 8.240 nan 0.000 0.444 120 A N 0.345 123.185 122.820 0.034 0.000 1.930 120 A HA -0.064 4.286 4.320 0.051 0.000 0.217 120 A C 2.105 179.698 177.584 0.015 0.000 1.175 120 A CA 1.306 53.361 52.037 0.030 0.000 0.627 120 A CB -0.933 18.105 19.000 0.064 0.000 0.815 120 A HN 0.558 nan 8.150 nan 0.000 0.443 121 Y N 0.914 121.144 120.300 -0.116 0.000 2.242 121 Y HA -0.151 4.431 4.550 0.054 0.000 0.291 121 Y C 2.215 178.003 175.900 -0.187 0.000 1.137 121 Y CA 1.979 59.958 58.100 -0.202 0.000 1.181 121 Y CB -0.283 37.869 38.460 -0.514 0.000 0.989 121 Y HN 0.494 nan 8.280 nan 0.000 0.527 122 E N -0.182 119.892 120.200 -0.210 0.000 2.085 122 E HA -0.243 4.138 4.350 0.051 0.000 0.194 122 E C 2.369 178.842 176.600 -0.212 0.000 0.994 122 E CA 1.146 57.413 56.400 -0.221 0.000 0.801 122 E CB -0.355 29.279 29.700 -0.111 0.000 0.743 122 E HN 0.549 nan 8.360 nan 0.000 0.453 123 A N 1.190 123.922 122.820 -0.146 0.000 1.902 123 A HA -0.172 4.178 4.320 0.051 0.000 0.217 123 A C 2.192 179.691 177.584 -0.141 0.000 1.181 123 A CA 1.085 53.055 52.037 -0.112 0.000 0.623 123 A CB -0.586 18.375 19.000 -0.065 0.000 0.818 123 A HN 0.231 nan 8.150 nan 0.000 0.443 124 L N -0.153 120.960 121.223 -0.184 0.000 2.042 124 L HA -0.147 4.224 4.340 0.051 0.000 0.210 124 L C 2.308 179.036 176.870 -0.236 0.000 1.076 124 L CA 1.668 56.395 54.840 -0.189 0.000 0.749 124 L CB -0.326 41.609 42.059 -0.206 0.000 0.893 124 L HN 0.421 nan 8.230 nan 0.000 0.432 125 L N -0.895 120.093 121.223 -0.392 0.000 2.046 125 L HA -0.204 4.166 4.340 0.051 0.000 0.208 125 L C 2.281 179.010 176.870 -0.234 0.000 1.077 125 L CA 1.419 56.015 54.840 -0.407 0.000 0.747 125 L CB -0.623 41.102 42.059 -0.558 0.000 0.896 125 L HN 0.343 nan 8.230 nan 0.000 0.432 126 E N -0.543 119.548 120.200 -0.183 0.000 2.516 126 E HA -0.194 4.186 4.350 0.051 0.000 0.199 126 E C 0.821 177.374 176.600 -0.078 0.000 1.069 126 E CA 0.474 56.808 56.400 -0.111 0.000 0.876 126 E CB 0.082 29.726 29.700 -0.092 0.000 0.843 126 E HN 0.310 nan 8.360 nan 0.000 0.530 127 D N 0.434 120.784 120.400 -0.082 0.000 2.398 127 D HA -0.014 4.657 4.640 0.051 0.000 0.210 127 D C 0.043 176.328 176.300 -0.026 0.000 1.094 127 D CA 0.064 54.035 54.000 -0.049 0.000 0.839 127 D CB 0.478 41.249 40.800 -0.049 0.000 0.963 127 D HN 0.225 nan 8.370 nan 0.000 0.506 128 E N 0.000 120.184 120.200 -0.026 0.000 2.725 128 E HA 0.000 4.381 4.350 0.051 0.000 0.291 128 E CA 0.000 56.405 56.400 0.009 0.000 0.976 128 E CB 0.000 29.727 29.700 0.045 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440