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 1t9f_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXDEDFVTc YSVLKFINAN DGSRLHSHDV DATA SEQUENCE KYGSGSGQQS VTAVKNSDDI NSHWQIFPAL NAKcNRGDAI KcGDKIRLKH DATA SEQUENCE LTTGTFLHSH HFTAPLSKQH QEVSAFGSEA ESDTGDDWTV IcNGDEWLES DATA SEQUENCE EQFKLRHAVT GSYLSLSGQQ FGRPIHGQRE VVGTDSITGG SAWKVAEGI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 23 E N 1.725 121.878 120.200 -0.079 0.000 2.887 23 E HA 0.019 4.361 4.350 -0.013 0.000 0.206 23 E C -0.355 175.850 176.600 -0.658 0.000 0.983 23 E CA -0.012 56.228 56.400 -0.266 0.000 1.141 23 E CB 0.318 29.910 29.700 -0.181 0.000 1.061 23 E HN 0.009 nan 8.360 nan 0.000 0.468 24 D N 0.319 120.495 120.400 -0.375 0.000 2.706 24 D HA 0.011 4.644 4.640 -0.013 0.000 0.236 24 D C 0.189 176.318 176.300 -0.286 0.000 1.231 24 D CA -0.615 53.174 54.000 -0.351 0.000 0.828 24 D CB -0.937 39.760 40.800 -0.172 0.000 1.015 24 D HN 0.090 nan 8.370 nan 0.000 0.484 25 F N -0.592 119.324 119.950 -0.056 0.000 2.490 25 F HA 0.390 4.910 4.527 -0.011 0.000 0.336 25 F C 0.336 176.029 175.800 -0.178 0.000 1.178 25 F CA -1.877 56.074 58.000 -0.082 0.000 1.301 25 F CB -0.073 38.915 39.000 -0.021 0.000 1.175 25 F HN -0.247 nan 8.300 nan 0.000 0.593 26 V N 1.733 121.628 119.914 -0.031 0.000 2.614 26 V HA 0.363 4.475 4.120 -0.013 0.000 0.291 26 V C 0.501 176.553 176.094 -0.070 0.000 1.049 26 V CA -0.131 61.971 62.300 -0.329 0.000 1.038 26 V CB 0.760 31.884 31.823 -1.165 0.000 0.980 26 V HN 1.107 nan 8.190 nan 0.000 0.481 27 T N 1.519 116.045 114.554 -0.047 0.000 2.940 27 T HA 0.378 4.721 4.350 -0.013 0.000 0.288 27 T C -0.090 174.590 174.700 -0.033 0.000 1.033 27 T CA -0.715 61.392 62.100 0.013 0.000 1.033 27 T CB 1.415 70.337 68.868 0.091 0.000 1.079 27 T HN 0.662 nan 8.240 nan 0.000 0.496 28 c N 3.129 121.698 118.600 -0.052 0.000 2.653 28 c HA 0.297 4.859 4.570 -0.013 0.000 0.421 28 c C 0.386 174.405 174.090 -0.118 0.000 1.334 28 c CA 0.707 56.934 56.329 -0.171 0.000 1.885 28 c CB -2.091 40.268 42.510 -0.252 0.000 2.645 28 c HN 0.947 nan 8.230 nan 0.000 0.601 29 Y N 1.991 122.258 120.300 -0.056 0.000 4.907 29 Y HA -0.217 4.326 4.550 -0.013 0.000 0.246 29 Y C 1.258 177.146 175.900 -0.020 0.000 0.968 29 Y CA 1.066 59.104 58.100 -0.104 0.000 1.961 29 Y CB -2.321 36.038 38.460 -0.170 0.000 1.487 29 Y HN 0.831 nan 8.280 nan 0.000 0.575 30 S N -0.616 115.142 115.700 0.098 0.000 2.593 30 S HA 0.631 5.094 4.470 -0.013 0.000 0.269 30 S C 0.079 174.742 174.600 0.106 0.000 1.334 30 S CA -0.377 57.861 58.200 0.064 0.000 1.015 30 S CB 2.384 65.575 63.200 -0.016 0.000 0.912 30 S HN 0.179 nan 8.310 nan 0.000 0.541 31 V N 3.008 122.981 119.914 0.098 0.000 2.448 31 V HA 0.704 4.816 4.120 -0.013 0.000 0.295 31 V C -0.432 175.745 176.094 0.138 0.000 1.025 31 V CA -0.651 61.744 62.300 0.158 0.000 0.859 31 V CB 0.496 32.407 31.823 0.146 0.000 0.988 31 V HN 0.945 nan 8.190 nan 0.000 0.431 32 L N 3.032 124.352 121.223 0.162 0.000 2.801 32 L HA 0.754 5.086 4.340 -0.013 0.000 0.264 32 L C -0.884 176.019 176.870 0.055 0.000 1.086 32 L CA -1.135 53.729 54.840 0.040 0.000 0.920 32 L CB 1.544 43.510 42.059 -0.155 0.000 1.529 32 L HN 0.330 nan 8.230 nan 0.000 0.399 33 K N 0.045 120.403 120.400 -0.071 0.000 2.164 33 K HA 0.703 5.016 4.320 -0.013 0.000 0.258 33 K C -1.673 174.903 176.600 -0.041 0.000 0.951 33 K CA -0.218 56.092 56.287 0.038 0.000 0.844 33 K CB 1.522 34.002 32.500 -0.034 0.000 1.099 33 K HN 0.381 nan 8.250 nan 0.000 0.435 34 F N 2.855 122.897 119.950 0.154 0.000 2.361 34 F HA 0.392 4.912 4.527 -0.011 0.000 0.364 34 F C 0.075 176.060 175.800 0.308 0.000 1.117 34 F CA -0.668 57.443 58.000 0.185 0.000 1.071 34 F CB 0.628 39.564 39.000 -0.106 0.000 1.188 34 F HN 0.185 nan 8.300 nan 0.000 0.464 35 I N 3.418 124.239 120.570 0.419 0.000 2.359 35 I HA 0.175 4.338 4.170 -0.013 0.000 0.294 35 I C 0.237 176.517 176.117 0.271 0.000 0.987 35 I CA -0.707 60.786 61.300 0.322 0.000 1.225 35 I CB 1.120 39.214 38.000 0.156 0.000 1.366 35 I HN 0.515 nan 8.210 nan 0.000 0.466 36 N N 4.775 123.498 118.700 0.040 0.000 2.431 36 N HA 0.082 4.815 4.740 -0.013 0.000 0.265 36 N C 0.876 176.208 175.510 -0.298 0.000 1.184 36 N CA 0.131 52.875 53.050 -0.510 0.000 0.943 36 N CB 1.569 39.617 38.487 -0.732 0.000 1.080 36 N HN 0.845 nan 8.380 nan 0.000 0.477 37 A N 4.996 127.628 122.820 -0.314 0.000 1.884 37 A HA -0.250 4.062 4.320 -0.013 0.000 0.219 37 A C 1.755 179.242 177.584 -0.162 0.000 1.197 37 A CA 1.904 53.829 52.037 -0.187 0.000 0.637 37 A CB -0.536 18.353 19.000 -0.185 0.000 0.827 37 A HN 0.907 nan 8.150 nan 0.000 0.450 38 N N -1.790 116.784 118.700 -0.210 0.000 2.376 38 N HA -0.036 4.697 4.740 -0.013 0.000 0.177 38 N C 1.156 176.587 175.510 -0.131 0.000 1.024 38 N CA 0.912 53.869 53.050 -0.155 0.000 0.893 38 N CB 0.007 38.397 38.487 -0.163 0.000 0.980 38 N HN 0.581 nan 8.380 nan 0.000 0.439 39 D N -0.847 119.458 120.400 -0.158 0.000 2.380 39 D HA 0.105 4.737 4.640 -0.013 0.000 0.212 39 D C 1.313 177.570 176.300 -0.072 0.000 1.021 39 D CA 0.798 54.731 54.000 -0.111 0.000 0.884 39 D CB 0.231 40.956 40.800 -0.125 0.000 1.001 39 D HN 0.197 nan 8.370 nan 0.000 0.506 40 G N 0.184 108.940 108.800 -0.075 0.000 2.179 40 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.260 40 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.260 40 G C 0.421 175.331 174.900 0.016 0.000 0.977 40 G CA 0.690 45.776 45.100 -0.023 0.000 0.641 40 G HN 0.671 nan 8.290 nan 0.000 0.533 41 S N -0.334 115.374 115.700 0.014 0.000 2.592 41 S HA 0.736 5.198 4.470 -0.013 0.000 0.271 41 S C 0.199 174.898 174.600 0.165 0.000 1.326 41 S CA -0.304 57.938 58.200 0.071 0.000 1.024 41 S CB 1.729 64.965 63.200 0.060 0.000 0.921 41 S HN 0.494 nan 8.310 nan 0.000 0.527 42 R N 0.657 121.275 120.500 0.197 0.000 2.407 42 R HA 0.513 4.846 4.340 -0.013 0.000 0.303 42 R C -0.520 175.996 176.300 0.361 0.000 0.981 42 R CA -0.843 55.429 56.100 0.286 0.000 0.905 42 R CB 0.620 31.058 30.300 0.230 0.000 1.099 42 R HN 0.633 nan 8.270 nan 0.000 0.459 43 L N 3.314 124.778 121.223 0.402 0.000 2.525 43 L HA 0.070 4.402 4.340 -0.013 0.000 0.278 43 L C -0.310 176.915 176.870 0.592 0.000 1.218 43 L CA 1.202 56.214 54.840 0.287 0.000 0.878 43 L CB -0.073 41.844 42.059 -0.236 0.000 1.127 43 L HN 0.596 nan 8.230 nan 0.000 0.492 44 H N 2.816 122.105 119.070 0.365 0.000 3.037 44 H HA 0.524 5.072 4.556 -0.012 0.000 0.355 44 H C -1.623 173.670 175.328 -0.057 0.000 1.263 44 H CA -0.365 55.817 56.048 0.223 0.000 1.129 44 H CB 2.011 31.817 29.762 0.074 0.000 1.861 44 H HN 0.655 nan 8.280 nan 0.000 0.546 45 S N 0.968 116.176 115.700 -0.819 0.000 2.671 45 S HA 0.662 5.124 4.470 -0.013 0.000 0.277 45 S C -1.546 172.490 174.600 -0.941 0.000 1.165 45 S CA -0.323 57.262 58.200 -1.025 0.000 0.822 45 S CB 1.498 63.867 63.200 -1.386 0.000 1.150 45 S HN 0.918 nan 8.310 nan 0.000 0.479 46 H N -0.801 118.050 119.070 -0.365 0.000 2.849 46 H HA 0.296 4.844 4.556 -0.013 0.000 0.271 46 H C -1.464 173.787 175.328 -0.128 0.000 1.461 46 H CA -0.772 55.186 56.048 -0.150 0.000 1.146 46 H CB 0.353 30.096 29.762 -0.031 0.000 1.834 46 H HN 0.476 nan 8.280 nan 0.000 0.555 47 D N 1.441 121.871 120.400 0.051 0.000 2.870 47 D HA 0.187 4.820 4.640 -0.013 0.000 0.241 47 D C -0.653 175.566 176.300 -0.134 0.000 1.234 47 D CA 0.111 54.085 54.000 -0.043 0.000 0.844 47 D CB -0.235 40.542 40.800 -0.038 0.000 1.051 47 D HN 0.280 nan 8.370 nan 0.000 0.469 48 V N 1.955 121.732 119.914 -0.229 0.000 2.378 48 V HA 0.261 4.373 4.120 -0.013 0.000 0.288 48 V C 0.398 176.336 176.094 -0.260 0.000 1.016 48 V CA -0.889 61.212 62.300 -0.333 0.000 0.840 48 V CB 2.003 33.420 31.823 -0.676 0.000 0.994 48 V HN -0.045 nan 8.190 nan 0.000 0.431 49 K N 3.209 123.495 120.400 -0.190 0.000 2.087 49 K HA 0.553 4.866 4.320 -0.013 0.000 0.255 49 K C -0.940 175.580 176.600 -0.133 0.000 0.988 49 K CA -0.697 55.493 56.287 -0.163 0.000 0.915 49 K CB 1.268 33.730 32.500 -0.064 0.000 1.043 49 K HN 0.443 nan 8.250 nan 0.000 0.457 50 Y N -0.342 119.948 120.300 -0.018 0.000 2.357 50 Y HA 0.190 4.732 4.550 -0.013 0.000 0.340 50 Y C 1.434 177.329 175.900 -0.008 0.000 1.260 50 Y CA 0.216 58.311 58.100 -0.007 0.000 1.425 50 Y CB 0.804 39.279 38.460 0.024 0.000 1.326 50 Y HN 0.774 nan 8.280 nan 0.000 0.580 51 G N -0.194 108.729 108.800 0.205 0.000 4.959 51 G HA2 0.439 4.391 3.960 -0.013 0.000 0.297 51 G HA3 0.439 4.391 3.960 -0.013 0.000 0.297 51 G C 0.023 174.983 174.900 0.099 0.000 1.351 51 G CA 0.357 45.523 45.100 0.111 0.000 1.016 51 G HN 0.695 nan 8.290 nan 0.000 0.592 52 S N -1.795 113.958 115.700 0.088 0.000 5.689 52 S HA 0.331 4.794 4.470 -0.013 0.000 0.127 52 S C 1.776 176.389 174.600 0.021 0.000 1.086 52 S CA 0.919 59.149 58.200 0.050 0.000 1.406 52 S CB -0.214 63.015 63.200 0.047 0.000 2.070 52 S HN 0.592 nan 8.310 nan 0.000 0.631 53 G N 2.416 111.192 108.800 -0.041 0.000 2.707 53 G HA2 0.112 4.065 3.960 -0.013 0.000 0.204 53 G HA3 0.112 4.065 3.960 -0.013 0.000 0.204 53 G C 1.580 176.333 174.900 -0.244 0.000 1.435 53 G CA 1.611 46.680 45.100 -0.052 0.000 0.890 53 G HN 1.180 nan 8.290 nan 0.000 0.552 54 S N -0.812 114.502 115.700 -0.644 0.000 2.501 54 S HA 0.324 4.786 4.470 -0.013 0.000 0.220 54 S C 1.886 176.330 174.600 -0.261 0.000 0.997 54 S CA 1.113 58.777 58.200 -0.894 0.000 0.919 54 S CB 0.063 62.574 63.200 -1.148 0.000 0.778 54 S HN 1.989 nan 8.310 nan 0.000 0.523 55 G N 0.923 109.689 108.800 -0.057 0.000 2.153 55 G HA2 -0.266 3.687 3.960 -0.013 0.000 0.252 55 G HA3 -0.266 3.687 3.960 -0.013 0.000 0.252 55 G C -0.097 174.855 174.900 0.086 0.000 0.994 55 G CA 0.441 45.574 45.100 0.056 0.000 0.698 55 G HN 0.635 nan 8.290 nan 0.000 0.521 56 Q N -0.697 119.189 119.800 0.143 0.000 2.222 56 Q HA 0.456 4.788 4.340 -0.013 0.000 0.211 56 Q C 0.632 176.681 176.000 0.082 0.000 1.013 56 Q CA -0.612 55.277 55.803 0.143 0.000 0.993 56 Q CB 0.598 29.464 28.738 0.213 0.000 1.151 56 Q HN 0.446 nan 8.270 nan 0.000 0.544 57 Q N 1.146 120.955 119.800 0.014 0.000 2.286 57 Q HA 0.014 4.346 4.340 -0.013 0.000 0.290 57 Q C -0.608 175.237 176.000 -0.259 0.000 1.049 57 Q CA -0.301 55.440 55.803 -0.104 0.000 0.923 57 Q CB 0.589 29.293 28.738 -0.057 0.000 1.183 57 Q HN 0.623 nan 8.270 nan 0.000 0.383 58 S N 1.960 117.327 115.700 -0.555 0.000 2.614 58 S HA 0.488 4.950 4.470 -0.013 0.000 0.265 58 S C -0.276 174.174 174.600 -0.251 0.000 1.303 58 S CA -0.906 56.732 58.200 -0.935 0.000 1.000 58 S CB 1.452 64.041 63.200 -1.019 0.000 0.935 58 S HN 0.424 nan 8.310 nan 0.000 0.551 59 V N 1.829 121.719 119.914 -0.040 0.000 2.638 59 V HA 0.735 4.847 4.120 -0.013 0.000 0.306 59 V C 0.334 176.548 176.094 0.200 0.000 1.052 59 V CA -0.146 62.205 62.300 0.084 0.000 0.885 59 V CB 1.600 33.516 31.823 0.155 0.000 0.999 59 V HN 1.312 nan 8.190 nan 0.000 0.424 60 T N 1.320 115.978 114.554 0.174 0.000 2.669 60 T HA 0.934 5.276 4.350 -0.013 0.000 0.283 60 T C -0.624 174.229 174.700 0.256 0.000 1.019 60 T CA -0.450 61.819 62.100 0.281 0.000 1.039 60 T CB 2.211 71.256 68.868 0.295 0.000 1.374 60 T HN 1.252 nan 8.240 nan 0.000 0.523 61 A N 0.753 123.717 122.820 0.240 0.000 2.359 61 A HA 0.759 5.071 4.320 -0.013 0.000 0.303 61 A C -0.309 177.348 177.584 0.121 0.000 1.066 61 A CA -0.650 51.521 52.037 0.224 0.000 0.730 61 A CB 1.239 20.386 19.000 0.245 0.000 1.211 61 A HN 1.787 nan 8.150 nan 0.000 0.439 62 V N 0.038 119.994 119.914 0.069 0.000 2.513 62 V HA 0.764 4.877 4.120 -0.013 0.000 0.299 62 V C -0.026 176.083 176.094 0.025 0.000 1.035 62 V CA -0.893 61.395 62.300 -0.020 0.000 0.889 62 V CB 1.599 33.292 31.823 -0.217 0.000 0.988 62 V HN 0.787 nan 8.190 nan 0.000 0.440 63 K N 3.479 123.890 120.400 0.018 0.000 3.001 63 K HA 0.345 4.657 4.320 -0.013 0.000 0.257 63 K C -0.287 176.329 176.600 0.027 0.000 1.290 63 K CA 0.270 56.573 56.287 0.027 0.000 1.252 63 K CB -0.970 31.543 32.500 0.022 0.000 1.656 63 K HN 0.954 nan 8.250 nan 0.000 0.351 64 N N 0.282 118.999 118.700 0.029 0.000 2.653 64 N HA 0.105 4.837 4.740 -0.013 0.000 0.261 64 N C -1.250 174.293 175.510 0.055 0.000 1.216 64 N CA -0.299 52.772 53.050 0.035 0.000 0.784 64 N CB 1.030 39.529 38.487 0.019 0.000 1.327 64 N HN 0.143 nan 8.380 nan 0.000 0.539 65 S N 2.089 117.822 115.700 0.055 0.000 2.553 65 S HA -0.015 4.448 4.470 -0.013 0.000 0.271 65 S C -0.104 174.543 174.600 0.079 0.000 1.362 65 S CA 0.354 58.592 58.200 0.063 0.000 1.010 65 S CB 0.045 63.276 63.200 0.051 0.000 0.865 65 S HN 0.677 nan 8.310 nan 0.000 0.543 66 D N 1.488 121.940 120.400 0.087 0.000 3.594 66 D HA -0.157 4.475 4.640 -0.013 0.000 0.197 66 D C -0.931 175.456 176.300 0.144 0.000 1.142 66 D CA 1.426 55.498 54.000 0.121 0.000 0.988 66 D CB -0.545 40.315 40.800 0.100 0.000 0.822 66 D HN 0.567 nan 8.370 nan 0.000 0.420 67 D N 2.163 122.680 120.400 0.195 0.000 2.970 67 D HA 0.143 4.775 4.640 -0.013 0.000 0.230 67 D C 0.840 177.307 176.300 0.278 0.000 1.276 67 D CA -0.760 53.362 54.000 0.202 0.000 0.910 67 D CB 0.933 41.861 40.800 0.213 0.000 1.590 67 D HN 0.102 nan 8.370 nan 0.000 0.551 68 I N 3.530 124.212 120.570 0.186 0.000 2.315 68 I HA -0.167 3.996 4.170 -0.013 0.000 0.251 68 I C 1.197 177.359 176.117 0.075 0.000 1.125 68 I CA 1.415 62.788 61.300 0.121 0.000 1.392 68 I CB -0.201 37.769 38.000 -0.049 0.000 1.065 68 I HN 0.392 nan 8.210 nan 0.000 0.424 69 N N -0.094 118.624 118.700 0.031 0.000 2.521 69 N HA 0.009 4.741 4.740 -0.013 0.000 0.188 69 N C 1.176 176.595 175.510 -0.152 0.000 1.146 69 N CA 0.665 53.634 53.050 -0.134 0.000 0.893 69 N CB 0.083 38.453 38.487 -0.195 0.000 0.975 69 N HN 0.318 nan 8.380 nan 0.000 0.451 70 S N -0.659 115.085 115.700 0.074 0.000 2.554 70 S HA 0.117 4.580 4.470 -0.013 0.000 0.226 70 S C -0.184 174.416 174.600 0.000 0.000 0.980 70 S CA -0.317 57.973 58.200 0.149 0.000 0.939 70 S CB 0.229 63.570 63.200 0.236 0.000 0.832 70 S HN 0.338 nan 8.310 nan 0.000 0.486 71 H N -0.161 118.844 119.070 -0.108 0.000 2.502 71 H HA 0.443 4.992 4.556 -0.013 0.000 0.327 71 H C -0.963 174.211 175.328 -0.256 0.000 1.099 71 H CA -0.220 55.799 56.048 -0.048 0.000 1.323 71 H CB 0.508 30.224 29.762 -0.077 0.000 1.450 71 H HN 0.246 nan 8.280 nan 0.000 0.502 72 W N 1.235 122.658 121.300 0.205 0.000 2.844 72 W HA 0.395 5.047 4.660 -0.013 0.000 0.340 72 W C -0.536 176.123 176.519 0.233 0.000 1.093 72 W CA -0.869 56.595 57.345 0.199 0.000 1.212 72 W CB 1.439 31.048 29.460 0.248 0.000 1.422 72 W HN 0.447 nan 8.180 nan 0.000 0.515 73 Q N 2.549 122.615 119.800 0.443 0.000 2.322 73 Q HA 0.543 4.876 4.340 -0.013 0.000 0.265 73 Q C -0.781 175.545 176.000 0.544 0.000 0.985 73 Q CA -0.612 55.452 55.803 0.435 0.000 0.849 73 Q CB 1.195 30.197 28.738 0.440 0.000 1.274 73 Q HN 0.543 nan 8.270 nan 0.000 0.449 74 I N 4.367 125.186 120.570 0.414 0.000 2.452 74 I HA 0.135 4.298 4.170 -0.013 0.000 0.287 74 I C -0.541 175.738 176.117 0.270 0.000 1.079 74 I CA 0.181 61.700 61.300 0.365 0.000 1.387 74 I CB 0.163 38.296 38.000 0.222 0.000 1.404 74 I HN 0.518 nan 8.210 nan 0.000 0.522 75 F N 7.784 127.814 119.950 0.133 0.000 2.538 75 F HA 0.539 5.058 4.527 -0.014 0.000 0.325 75 F C -1.976 173.808 175.800 -0.027 0.000 1.066 75 F CA -2.393 55.623 58.000 0.027 0.000 0.946 75 F CB 1.590 40.797 39.000 0.345 0.000 1.199 75 F HN 0.269 nan 8.300 nan 0.000 0.473 76 P HA 0.200 nan 4.420 nan 0.000 0.272 76 P C -0.947 176.418 177.300 0.108 0.000 1.240 76 P CA -0.280 62.831 63.100 0.019 0.000 0.791 76 P CB 0.612 32.292 31.700 -0.034 0.000 0.978 77 A N 1.206 124.064 122.820 0.064 0.000 2.492 77 A HA -0.036 4.277 4.320 -0.013 0.000 0.236 77 A C 1.562 179.163 177.584 0.029 0.000 1.078 77 A CA -0.212 51.851 52.037 0.043 0.000 0.773 77 A CB -0.796 18.209 19.000 0.008 0.000 1.023 77 A HN 0.654 nan 8.150 nan 0.000 0.504 78 L N 0.755 121.971 121.223 -0.011 0.000 2.021 78 L HA -0.198 4.135 4.340 -0.013 0.000 0.215 78 L C 1.160 178.029 176.870 -0.002 0.000 1.074 78 L CA 2.341 57.165 54.840 -0.027 0.000 0.760 78 L CB -0.418 41.608 42.059 -0.055 0.000 0.889 78 L HN 0.735 nan 8.230 nan 0.000 0.433 79 N N -0.108 118.588 118.700 -0.007 0.000 2.376 79 N HA 0.352 5.085 4.740 -0.013 0.000 0.249 79 N C -0.169 175.346 175.510 0.008 0.000 1.140 79 N CA 0.660 53.710 53.050 0.000 0.000 0.870 79 N CB 0.411 38.890 38.487 -0.012 0.000 1.124 79 N HN 0.448 nan 8.380 nan 0.000 0.505 80 A N 0.799 123.631 122.820 0.019 0.000 2.443 80 A HA 0.815 5.127 4.320 -0.013 0.000 0.278 80 A C -0.570 177.037 177.584 0.038 0.000 1.252 80 A CA -0.576 51.473 52.037 0.020 0.000 0.816 80 A CB 1.785 20.792 19.000 0.011 0.000 1.369 80 A HN 0.186 nan 8.150 nan 0.000 0.446 81 K N -1.522 118.897 120.400 0.031 0.000 2.551 81 K HA 0.710 5.023 4.320 -0.013 0.000 0.269 81 K C -0.918 175.694 176.600 0.021 0.000 0.949 81 K CA -0.500 55.815 56.287 0.046 0.000 0.849 81 K CB 1.394 33.926 32.500 0.054 0.000 1.411 81 K HN 1.541 nan 8.250 nan 0.000 0.432 82 c N -1.085 117.533 118.600 0.031 0.000 3.332 82 c HA 0.609 5.171 4.570 -0.013 0.000 0.329 82 c C -1.515 172.630 174.090 0.092 0.000 1.434 82 c CA -0.884 55.447 56.329 0.004 0.000 1.314 82 c CB 0.754 43.203 42.510 -0.103 0.000 1.664 82 c HN 1.040 nan 8.230 nan 0.000 0.457 83 N N 0.342 119.085 118.700 0.071 0.000 2.372 83 N HA 0.633 5.366 4.740 -0.013 0.000 0.291 83 N C -1.191 174.405 175.510 0.143 0.000 1.024 83 N CA -0.684 52.435 53.050 0.115 0.000 0.873 83 N CB 1.170 39.691 38.487 0.057 0.000 1.206 83 N HN 0.672 nan 8.380 nan 0.000 0.486 84 R N 1.114 121.752 120.500 0.230 0.000 2.523 84 R HA 0.209 4.541 4.340 -0.013 0.000 0.281 84 R C 1.226 177.589 176.300 0.105 0.000 0.969 84 R CA 0.415 56.647 56.100 0.220 0.000 1.093 84 R CB -0.745 29.628 30.300 0.122 0.000 0.917 84 R HN 0.898 nan 8.270 nan 0.000 0.408 85 G N 0.534 109.387 108.800 0.089 0.000 2.213 85 G HA2 -0.259 3.694 3.960 -0.013 0.000 0.236 85 G HA3 -0.259 3.694 3.960 -0.013 0.000 0.236 85 G C -0.518 174.419 174.900 0.061 0.000 0.991 85 G CA 0.024 45.174 45.100 0.084 0.000 0.629 85 G HN 0.637 nan 8.290 nan 0.000 0.517 86 D N 1.696 122.102 120.400 0.011 0.000 2.424 86 D HA 0.547 5.180 4.640 -0.013 0.000 0.244 86 D C 0.925 177.146 176.300 -0.131 0.000 1.134 86 D CA 0.922 54.885 54.000 -0.062 0.000 0.881 86 D CB 1.214 41.982 40.800 -0.054 0.000 1.191 86 D HN 0.748 nan 8.370 nan 0.000 0.445 87 A N 2.974 125.597 122.820 -0.328 0.000 2.407 87 A HA 0.357 4.670 4.320 -0.013 0.000 0.248 87 A C 0.327 177.788 177.584 -0.205 0.000 1.082 87 A CA -0.302 51.433 52.037 -0.503 0.000 0.785 87 A CB 0.219 18.527 19.000 -1.152 0.000 1.020 87 A HN 0.598 nan 8.150 nan 0.000 0.489 88 I N 1.747 122.284 120.570 -0.054 0.000 2.336 88 I HA 0.237 4.399 4.170 -0.013 0.000 0.292 88 I C -0.280 175.889 176.117 0.087 0.000 0.991 88 I CA -0.640 60.706 61.300 0.076 0.000 1.227 88 I CB 1.596 39.769 38.000 0.288 0.000 1.366 88 I HN 0.544 nan 8.210 nan 0.000 0.466 89 K N 4.600 125.017 120.400 0.028 0.000 2.144 89 K HA 0.351 4.663 4.320 -0.013 0.000 0.270 89 K C -0.815 175.795 176.600 0.016 0.000 1.005 89 K CA -0.341 55.957 56.287 0.019 0.000 0.932 89 K CB 0.726 33.219 32.500 -0.011 0.000 1.021 89 K HN 0.514 nan 8.250 nan 0.000 0.462 90 c N 1.651 120.258 118.600 0.012 0.000 2.662 90 c HA 0.418 4.981 4.570 -0.013 0.000 0.420 90 c C 1.801 175.873 174.090 -0.029 0.000 1.314 90 c CA 0.964 57.273 56.329 -0.033 0.000 1.963 90 c CB -0.790 41.715 42.510 -0.008 0.000 2.686 90 c HN 1.046 nan 8.230 nan 0.000 0.609 91 G N 2.465 111.236 108.800 -0.047 0.000 2.258 91 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.233 91 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.233 91 G C -0.239 174.640 174.900 -0.034 0.000 1.006 91 G CA 0.203 45.285 45.100 -0.030 0.000 0.620 91 G HN 0.676 nan 8.290 nan 0.000 0.511 92 D N 1.347 121.727 120.400 -0.033 0.000 2.339 92 D HA 0.510 5.143 4.640 -0.013 0.000 0.245 92 D C 0.737 177.024 176.300 -0.021 0.000 1.115 92 D CA 0.187 54.173 54.000 -0.022 0.000 0.917 92 D CB 0.705 41.500 40.800 -0.007 0.000 1.192 92 D HN 0.352 nan 8.370 nan 0.000 0.428 93 K N 0.916 121.310 120.400 -0.011 0.000 2.098 93 K HA 0.604 4.917 4.320 -0.013 0.000 0.261 93 K C 0.110 176.740 176.600 0.051 0.000 0.987 93 K CA -0.568 55.723 56.287 0.007 0.000 0.916 93 K CB 1.293 33.777 32.500 -0.026 0.000 1.039 93 K HN 0.449 nan 8.250 nan 0.000 0.455 94 I N -2.217 118.419 120.570 0.110 0.000 3.279 94 I HA 0.578 4.741 4.170 -0.013 0.000 0.315 94 I C -1.114 175.153 176.117 0.249 0.000 1.187 94 I CA -1.394 60.008 61.300 0.171 0.000 0.953 94 I CB 2.216 40.343 38.000 0.212 0.000 1.279 94 I HN 0.392 nan 8.210 nan 0.000 0.465 95 R N 1.407 122.097 120.500 0.316 0.000 2.750 95 R HA 0.756 5.088 4.340 -0.013 0.000 0.281 95 R C -1.647 174.950 176.300 0.495 0.000 0.972 95 R CA -0.886 55.461 56.100 0.411 0.000 0.912 95 R CB 2.646 33.112 30.300 0.276 0.000 1.187 95 R HN 0.550 nan 8.270 nan 0.000 0.464 96 L N 2.462 123.971 121.223 0.477 0.000 2.343 96 L HA 0.444 4.777 4.340 -0.013 0.000 0.278 96 L C -0.378 176.717 176.870 0.376 0.000 0.996 96 L CA -0.575 54.474 54.840 0.349 0.000 0.831 96 L CB 1.781 43.781 42.059 -0.100 0.000 1.232 96 L HN 0.373 nan 8.230 nan 0.000 0.413 97 K N 3.209 123.686 120.400 0.129 0.000 2.227 97 K HA 0.192 4.504 4.320 -0.013 0.000 0.280 97 K C -0.328 176.210 176.600 -0.103 0.000 1.041 97 K CA -0.558 55.450 56.287 -0.465 0.000 0.905 97 K CB 0.678 32.672 32.500 -0.843 0.000 1.068 97 K HN 0.557 nan 8.250 nan 0.000 0.470 98 H N 6.853 125.676 119.070 -0.412 0.000 2.864 98 H HA 0.037 4.585 4.556 -0.013 0.000 0.281 98 H C 1.015 176.040 175.328 -0.504 0.000 1.093 98 H CA -0.104 55.455 56.048 -0.815 0.000 1.453 98 H CB 0.714 29.909 29.762 -0.945 0.000 1.462 98 H HN 0.750 nan 8.280 nan 0.000 0.480 99 L N 3.530 124.344 121.223 -0.683 0.000 2.013 99 L HA -0.239 4.094 4.340 -0.013 0.000 0.212 99 L C 2.716 179.302 176.870 -0.473 0.000 1.073 99 L CA 2.126 56.694 54.840 -0.453 0.000 0.753 99 L CB -0.620 41.257 42.059 -0.303 0.000 0.890 99 L HN 0.679 nan 8.230 nan 0.000 0.432 100 T N -5.018 109.120 114.554 -0.692 0.000 2.995 100 T HA -0.103 4.240 4.350 -0.013 0.000 0.269 100 T C 1.465 176.004 174.700 -0.269 0.000 1.091 100 T CA 1.319 63.164 62.100 -0.425 0.000 1.128 100 T CB -0.396 68.248 68.868 -0.373 0.000 0.891 100 T HN 0.491 nan 8.240 nan 0.000 0.492 101 T N -3.455 110.954 114.554 -0.241 0.000 3.003 101 T HA 0.514 4.856 4.350 -0.013 0.000 0.261 101 T C 1.851 176.479 174.700 -0.119 0.000 1.003 101 T CA 0.533 62.585 62.100 -0.080 0.000 0.917 101 T CB -0.078 68.822 68.868 0.054 0.000 1.084 101 T HN 0.803 nan 8.240 nan 0.000 0.522 102 G N 2.124 110.806 108.800 -0.196 0.000 2.168 102 G HA2 -0.300 3.653 3.960 -0.013 0.000 0.263 102 G HA3 -0.300 3.653 3.960 -0.013 0.000 0.263 102 G C 0.360 175.101 174.900 -0.265 0.000 0.977 102 G CA 0.769 45.734 45.100 -0.224 0.000 0.659 102 G HN 1.142 nan 8.290 nan 0.000 0.533 103 T N -1.995 112.436 114.554 -0.205 0.000 2.770 103 T HA 0.708 5.050 4.350 -0.013 0.000 0.281 103 T C -0.043 174.526 174.700 -0.217 0.000 0.981 103 T CA -0.473 61.550 62.100 -0.129 0.000 0.955 103 T CB 1.633 70.480 68.868 -0.036 0.000 1.060 103 T HN 0.321 nan 8.240 nan 0.000 0.531 104 F N -0.357 119.664 119.950 0.120 0.000 2.546 104 F HA 0.508 5.031 4.527 -0.007 0.000 0.320 104 F C -0.101 175.912 175.800 0.356 0.000 1.076 104 F CA -1.418 56.721 58.000 0.232 0.000 0.928 104 F CB 1.767 40.887 39.000 0.199 0.000 1.189 104 F HN 0.477 nan 8.300 nan 0.000 0.465 105 L N 3.574 125.117 121.223 0.534 0.000 2.584 105 L HA 0.120 4.452 4.340 -0.013 0.000 0.272 105 L C -0.761 176.493 176.870 0.641 0.000 1.195 105 L CA 0.747 55.798 54.840 0.353 0.000 0.920 105 L CB -0.544 41.399 42.059 -0.193 0.000 1.173 105 L HN 0.639 nan 8.230 nan 0.000 0.489 106 H N 2.710 122.010 119.070 0.384 0.000 2.821 106 H HA 0.743 5.291 4.556 -0.014 0.000 0.373 106 H C -1.136 174.142 175.328 -0.084 0.000 1.165 106 H CA -0.350 55.816 56.048 0.197 0.000 1.154 106 H CB 1.735 31.561 29.762 0.108 0.000 1.765 106 H HN 0.668 nan 8.280 nan 0.000 0.549 107 S N 1.556 116.762 115.700 -0.823 0.000 2.651 107 S HA 0.597 5.059 4.470 -0.013 0.000 0.279 107 S C -1.683 172.444 174.600 -0.788 0.000 1.148 107 S CA -0.339 57.324 58.200 -0.896 0.000 0.837 107 S CB 0.929 63.300 63.200 -1.382 0.000 1.138 107 S HN 0.925 nan 8.310 nan 0.000 0.478 108 H N -0.357 118.559 119.070 -0.257 0.000 2.848 108 H HA 0.298 4.845 4.556 -0.015 0.000 0.264 108 H C -1.280 173.984 175.328 -0.107 0.000 1.474 108 H CA -0.930 55.048 56.048 -0.116 0.000 1.149 108 H CB 0.159 30.043 29.762 0.202 0.000 1.843 108 H HN 0.516 nan 8.280 nan 0.000 0.583 109 H N 0.496 119.585 119.070 0.031 0.000 3.001 109 H HA 0.235 4.780 4.556 -0.017 0.000 0.248 109 H C -1.014 174.044 175.328 -0.451 0.000 1.663 109 H CA 0.307 56.241 56.048 -0.190 0.000 1.258 109 H CB -1.203 28.414 29.762 -0.241 0.000 1.547 109 H HN 0.184 nan 8.280 nan 0.000 0.557 110 F N -0.731 119.190 119.950 -0.048 0.000 2.579 110 F HA 0.224 4.743 4.527 -0.012 0.000 0.324 110 F C 1.021 176.802 175.800 -0.033 0.000 1.058 110 F CA -0.836 57.095 58.000 -0.115 0.000 0.944 110 F CB 1.568 40.381 39.000 -0.310 0.000 1.245 110 F HN -0.124 nan 8.300 nan 0.000 0.477 111 T N 1.547 116.192 114.554 0.151 0.000 2.889 111 T HA 0.607 4.950 4.350 -0.013 0.000 0.291 111 T C 0.052 174.785 174.700 0.055 0.000 0.995 111 T CA -0.585 61.568 62.100 0.088 0.000 1.092 111 T CB 0.454 69.354 68.868 0.053 0.000 0.954 111 T HN 0.766 nan 8.240 nan 0.000 0.506 112 A N 6.616 129.474 122.820 0.062 0.000 2.536 112 A HA 0.297 4.610 4.320 -0.013 0.000 0.234 112 A C -0.806 176.773 177.584 -0.007 0.000 1.076 112 A CA -0.777 51.277 52.037 0.028 0.000 0.769 112 A CB -0.153 18.914 19.000 0.112 0.000 1.020 112 A HN 0.757 nan 8.150 nan 0.000 0.508 113 P HA -0.097 nan 4.420 nan 0.000 0.216 113 P C 0.988 178.358 177.300 0.118 0.000 1.153 113 P CA 1.357 64.493 63.100 0.061 0.000 0.844 113 P CB 0.098 31.928 31.700 0.216 0.000 0.787 114 L N -1.842 119.439 121.223 0.096 0.000 2.672 114 L HA 0.208 4.541 4.340 -0.013 0.000 0.236 114 L C 0.654 177.532 176.870 0.013 0.000 1.092 114 L CA 0.268 55.130 54.840 0.036 0.000 0.887 114 L CB 0.125 42.147 42.059 -0.061 0.000 1.168 114 L HN -0.228 nan 8.230 nan 0.000 0.502 115 S N 0.636 116.355 115.700 0.033 0.000 2.505 115 S HA 0.226 4.688 4.470 -0.013 0.000 0.280 115 S C 0.863 175.468 174.600 0.007 0.000 1.197 115 S CA -0.614 57.602 58.200 0.027 0.000 1.138 115 S CB 0.957 64.230 63.200 0.121 0.000 1.010 115 S HN 0.050 nan 8.310 nan 0.000 0.480 116 K N 2.064 122.452 120.400 -0.021 0.000 2.160 116 K HA -0.189 4.124 4.320 -0.013 0.000 0.206 116 K C 1.457 178.025 176.600 -0.053 0.000 1.047 116 K CA 1.517 57.791 56.287 -0.022 0.000 0.930 116 K CB -0.158 32.327 32.500 -0.024 0.000 0.720 116 K HN 0.591 nan 8.250 nan 0.000 0.450 117 Q N -0.191 119.519 119.800 -0.149 0.000 2.488 117 Q HA 0.003 4.336 4.340 -0.013 0.000 0.211 117 Q C 0.384 176.245 176.000 -0.231 0.000 0.967 117 Q CA 0.966 56.632 55.803 -0.228 0.000 0.926 117 Q CB -0.125 28.401 28.738 -0.354 0.000 0.992 117 Q HN 0.303 nan 8.270 nan 0.000 0.506 118 H N -0.089 119.003 119.070 0.035 0.000 2.651 118 H HA 0.368 4.916 4.556 -0.013 0.000 0.353 118 H C -0.766 174.597 175.328 0.060 0.000 1.178 118 H CA -0.963 55.116 56.048 0.051 0.000 1.224 118 H CB 0.895 30.691 29.762 0.055 0.000 1.702 118 H HN 0.098 nan 8.280 nan 0.000 0.550 119 Q N 0.939 120.878 119.800 0.231 0.000 2.259 119 Q HA 0.128 4.460 4.340 -0.013 0.000 0.249 119 Q C -0.183 175.909 176.000 0.153 0.000 0.914 119 Q CA -0.475 55.425 55.803 0.161 0.000 0.904 119 Q CB 1.140 29.949 28.738 0.118 0.000 1.213 119 Q HN 0.591 nan 8.270 nan 0.000 0.428 120 E N 1.966 122.266 120.200 0.166 0.000 2.373 120 E HA 0.218 4.560 4.350 -0.013 0.000 0.267 120 E C -1.392 175.337 176.600 0.216 0.000 1.032 120 E CA -0.329 56.157 56.400 0.143 0.000 0.889 120 E CB 0.982 30.742 29.700 0.101 0.000 0.984 120 E HN 0.385 nan 8.360 nan 0.000 0.425 121 V N 3.946 123.998 119.914 0.230 0.000 2.531 121 V HA 0.310 4.423 4.120 -0.013 0.000 0.301 121 V C -0.231 176.098 176.094 0.391 0.000 1.034 121 V CA -0.416 62.037 62.300 0.255 0.000 0.865 121 V CB 1.527 33.480 31.823 0.216 0.000 0.995 121 V HN 0.807 nan 8.190 nan 0.000 0.424 122 S N 3.500 119.409 115.700 0.348 0.000 2.740 122 S HA 0.946 5.408 4.470 -0.013 0.000 0.300 122 S C -0.490 174.289 174.600 0.299 0.000 1.147 122 S CA -0.487 57.947 58.200 0.391 0.000 0.871 122 S CB 2.237 65.702 63.200 0.441 0.000 1.173 122 S HN 1.265 nan 8.310 nan 0.000 0.510 123 A N 1.030 123.985 122.820 0.225 0.000 2.267 123 A HA 0.731 5.043 4.320 -0.013 0.000 0.315 123 A C -0.987 176.726 177.584 0.215 0.000 1.297 123 A CA -0.611 51.551 52.037 0.210 0.000 0.865 123 A CB -0.267 18.758 19.000 0.042 0.000 1.165 123 A HN 0.916 nan 8.150 nan 0.000 0.513 124 F N 2.871 122.878 119.950 0.095 0.000 2.556 124 F HA 0.644 5.164 4.527 -0.011 0.000 0.327 124 F C 0.995 176.829 175.800 0.056 0.000 1.059 124 F CA 0.745 58.732 58.000 -0.022 0.000 0.953 124 F CB 1.418 40.205 39.000 -0.355 0.000 1.227 124 F HN 1.189 nan 8.300 nan 0.000 0.478 125 G N 2.766 110.633 108.800 -1.555 0.000 2.672 125 G HA2 -0.018 3.935 3.960 -0.013 0.000 0.324 125 G HA3 -0.018 3.935 3.960 -0.013 0.000 0.324 125 G C -0.214 174.467 174.900 -0.365 0.000 1.286 125 G CA 1.047 45.431 45.100 -1.194 0.000 1.004 125 G HN 2.070 nan 8.290 nan 0.000 0.548 126 S N -3.180 112.446 115.700 -0.124 0.000 2.671 126 S HA 0.488 4.950 4.470 -0.013 0.000 0.270 126 S C 0.461 175.205 174.600 0.240 0.000 1.166 126 S CA 0.547 58.793 58.200 0.077 0.000 0.868 126 S CB 0.814 63.997 63.200 -0.028 0.000 1.190 126 S HN 0.754 nan 8.310 nan 0.000 0.494 127 E N 0.431 120.793 120.200 0.269 0.000 2.153 127 E HA -0.084 4.259 4.350 -0.013 0.000 0.194 127 E C 2.157 178.804 176.600 0.080 0.000 0.988 127 E CA 1.332 57.861 56.400 0.214 0.000 0.811 127 E CB -0.362 29.471 29.700 0.222 0.000 0.746 127 E HN 0.645 nan 8.360 nan 0.000 0.466 128 A N 1.197 124.053 122.820 0.059 0.000 1.929 128 A HA -0.161 4.152 4.320 -0.013 0.000 0.216 128 A C 1.731 179.329 177.584 0.024 0.000 1.176 128 A CA 1.115 53.173 52.037 0.035 0.000 0.628 128 A CB -0.137 18.877 19.000 0.023 0.000 0.816 128 A HN 0.121 nan 8.150 nan 0.000 0.444 129 E N 0.111 120.310 120.200 -0.001 0.000 2.474 129 E HA 0.096 4.439 4.350 -0.013 0.000 0.194 129 E C 0.479 177.152 176.600 0.123 0.000 1.041 129 E CA -0.037 56.375 56.400 0.020 0.000 0.874 129 E CB 0.178 29.801 29.700 -0.129 0.000 0.914 129 E HN 0.376 nan 8.360 nan 0.000 0.498 130 S N 1.871 117.598 115.700 0.046 0.000 2.558 130 S HA -0.011 4.451 4.470 -0.013 0.000 0.293 130 S C -0.322 174.321 174.600 0.071 0.000 1.292 130 S CA -0.030 58.182 58.200 0.021 0.000 1.063 130 S CB 0.225 63.210 63.200 -0.358 0.000 0.831 130 S HN 0.243 nan 8.310 nan 0.000 0.499 131 D N 1.115 121.594 120.400 0.132 0.000 2.758 131 D HA 0.324 4.956 4.640 -0.013 0.000 0.279 131 D C 1.222 177.524 176.300 0.004 0.000 1.111 131 D CA -0.055 53.988 54.000 0.071 0.000 1.109 131 D CB -0.176 40.685 40.800 0.103 0.000 1.428 131 D HN 0.395 nan 8.370 nan 0.000 0.586 132 T N -3.640 110.888 114.554 -0.043 0.000 2.897 132 T HA -0.026 4.316 4.350 -0.013 0.000 0.271 132 T C 1.898 176.469 174.700 -0.215 0.000 1.084 132 T CA 1.178 63.204 62.100 -0.124 0.000 1.123 132 T CB -1.144 67.644 68.868 -0.133 0.000 0.865 132 T HN 0.581 nan 8.240 nan 0.000 0.496 133 G N 1.012 109.713 108.800 -0.166 0.000 2.559 133 G HA2 -0.069 3.883 3.960 -0.013 0.000 0.216 133 G HA3 -0.069 3.883 3.960 -0.013 0.000 0.216 133 G C 1.103 175.802 174.900 -0.335 0.000 1.126 133 G CA 0.541 45.428 45.100 -0.355 0.000 0.778 133 G HN 0.496 nan 8.290 nan 0.000 0.543 134 D N 0.544 120.902 120.400 -0.071 0.000 2.350 134 D HA 0.048 4.681 4.640 -0.013 0.000 0.213 134 D C -0.082 176.243 176.300 0.043 0.000 1.031 134 D CA 0.111 54.181 54.000 0.118 0.000 0.861 134 D CB 0.296 41.179 40.800 0.137 0.000 0.926 134 D HN 0.140 nan 8.370 nan 0.000 0.520 135 D N 0.374 120.651 120.400 -0.205 0.000 2.351 135 D HA 0.125 4.757 4.640 -0.013 0.000 0.251 135 D C -0.281 175.783 176.300 -0.394 0.000 1.137 135 D CA 0.113 53.999 54.000 -0.191 0.000 0.879 135 D CB 0.582 41.248 40.800 -0.223 0.000 1.181 135 D HN -0.000 nan 8.370 nan 0.000 0.448 136 W N 0.728 121.983 121.300 -0.074 0.000 2.739 136 W HA 0.247 4.905 4.660 -0.004 0.000 0.331 136 W C -0.024 176.438 176.519 -0.095 0.000 1.049 136 W CA -0.755 56.543 57.345 -0.079 0.000 1.234 136 W CB 1.235 30.656 29.460 -0.066 0.000 1.404 136 W HN -0.014 nan 8.180 nan 0.000 0.477 137 T N 2.758 117.365 114.554 0.088 0.000 2.780 137 T HA 0.307 4.649 4.350 -0.013 0.000 0.294 137 T C -0.099 174.610 174.700 0.015 0.000 0.949 137 T CA -0.457 61.652 62.100 0.015 0.000 1.074 137 T CB 0.564 69.413 68.868 -0.031 0.000 0.910 137 T HN 0.126 nan 8.240 nan 0.000 0.501 138 V N 5.609 125.471 119.914 -0.087 0.000 2.455 138 V HA 0.265 4.378 4.120 -0.013 0.000 0.273 138 V C 0.426 176.433 176.094 -0.145 0.000 1.045 138 V CA -0.368 61.785 62.300 -0.245 0.000 0.976 138 V CB 0.324 31.800 31.823 -0.579 0.000 0.993 138 V HN 0.780 nan 8.190 nan 0.000 0.475 139 I N 6.138 126.688 120.570 -0.034 0.000 2.361 139 I HA 0.340 4.502 4.170 -0.013 0.000 0.282 139 I C 0.190 176.334 176.117 0.046 0.000 1.075 139 I CA -0.107 61.217 61.300 0.040 0.000 1.205 139 I CB 0.280 38.367 38.000 0.144 0.000 1.406 139 I HN 0.748 nan 8.210 nan 0.000 0.481 140 c N 2.492 121.083 118.600 -0.015 0.000 2.848 140 c HA 0.610 5.173 4.570 -0.013 0.000 0.317 140 c C -0.078 174.042 174.090 0.051 0.000 1.260 140 c CA -1.093 55.258 56.329 0.036 0.000 1.656 140 c CB 1.378 43.880 42.510 -0.014 0.000 2.174 140 c HN 0.530 nan 8.230 nan 0.000 0.479 141 N N 0.510 119.256 118.700 0.077 0.000 2.515 141 N HA 0.609 5.342 4.740 -0.013 0.000 0.279 141 N C 0.676 176.227 175.510 0.068 0.000 1.164 141 N CA 1.461 54.550 53.050 0.065 0.000 0.982 141 N CB 1.356 39.882 38.487 0.065 0.000 1.170 141 N HN 1.558 nan 8.380 nan 0.000 0.474 142 G N 1.008 109.841 108.800 0.054 0.000 2.542 142 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.235 142 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.235 142 G C -0.847 174.083 174.900 0.049 0.000 1.286 142 G CA -0.138 44.995 45.100 0.055 0.000 0.904 142 G HN 0.635 nan 8.290 nan 0.000 0.577 143 D N 1.232 121.665 120.400 0.054 0.000 2.968 143 D HA 0.461 5.094 4.640 -0.013 0.000 0.301 143 D C -0.510 175.820 176.300 0.050 0.000 1.226 143 D CA 0.118 54.143 54.000 0.042 0.000 0.746 143 D CB -0.001 40.813 40.800 0.024 0.000 1.278 143 D HN 0.607 nan 8.370 nan 0.000 0.544 144 E N 1.161 121.414 120.200 0.090 0.000 3.140 144 E HA -0.011 4.331 4.350 -0.013 0.000 0.381 144 E C -1.204 175.539 176.600 0.238 0.000 0.989 144 E CA -0.623 55.848 56.400 0.119 0.000 0.728 144 E CB 0.497 30.257 29.700 0.101 0.000 1.403 144 E HN 0.096 nan 8.360 nan 0.000 0.435 145 W N 6.971 128.280 121.300 0.015 0.000 2.703 145 W HA 0.050 4.703 4.660 -0.012 0.000 0.356 145 W C -1.188 175.369 176.519 0.063 0.000 1.361 145 W CA 0.239 57.585 57.345 0.002 0.000 1.322 145 W CB -0.121 29.296 29.460 -0.072 0.000 1.402 145 W HN 0.424 nan 8.180 nan 0.000 0.579 146 L N 6.025 127.472 121.223 0.374 0.000 2.307 146 L HA 0.134 4.466 4.340 -0.013 0.000 0.282 146 L C 1.603 178.515 176.870 0.071 0.000 1.051 146 L CA -0.506 54.438 54.840 0.174 0.000 0.804 146 L CB 1.344 43.500 42.059 0.162 0.000 1.197 146 L HN 0.438 nan 8.230 nan 0.000 0.431 147 E N 0.989 121.147 120.200 -0.070 0.000 2.333 147 E HA -0.166 4.177 4.350 -0.013 0.000 0.198 147 E C 1.389 177.996 176.600 0.012 0.000 1.007 147 E CA 1.150 57.481 56.400 -0.114 0.000 0.845 147 E CB 0.346 29.953 29.700 -0.155 0.000 0.766 147 E HN 0.747 nan 8.360 nan 0.000 0.507 148 S N -0.242 115.489 115.700 0.052 0.000 2.556 148 S HA 0.011 4.474 4.470 -0.013 0.000 0.216 148 S C 0.347 175.022 174.600 0.125 0.000 0.970 148 S CA -0.464 57.779 58.200 0.071 0.000 0.912 148 S CB -0.093 63.133 63.200 0.043 0.000 0.790 148 S HN 0.345 nan 8.310 nan 0.000 0.504 149 E N 0.671 120.992 120.200 0.201 0.000 2.249 149 E HA 0.415 4.757 4.350 -0.013 0.000 0.263 149 E C -0.877 175.933 176.600 0.351 0.000 0.950 149 E CA -1.050 55.492 56.400 0.237 0.000 0.827 149 E CB 0.911 30.755 29.700 0.241 0.000 1.220 149 E HN 0.230 nan 8.360 nan 0.000 0.411 150 Q N 0.626 120.587 119.800 0.268 0.000 2.256 150 Q HA 0.451 4.783 4.340 -0.013 0.000 0.232 150 Q C -0.670 175.548 176.000 0.363 0.000 0.965 150 Q CA -0.527 55.425 55.803 0.248 0.000 0.908 150 Q CB 1.007 29.791 28.738 0.078 0.000 1.209 150 Q HN 0.557 nan 8.270 nan 0.000 0.489 151 F N -2.397 117.658 119.950 0.174 0.000 2.741 151 F HA 0.648 5.167 4.527 -0.014 0.000 0.313 151 F C -1.394 174.513 175.800 0.177 0.000 1.153 151 F CA -1.266 56.803 58.000 0.114 0.000 0.931 151 F CB 1.249 40.259 39.000 0.017 0.000 1.335 151 F HN 0.224 nan 8.300 nan 0.000 0.460 152 K N 1.019 121.572 120.400 0.255 0.000 2.350 152 K HA 0.796 5.108 4.320 -0.013 0.000 0.241 152 K C -1.746 175.057 176.600 0.339 0.000 0.994 152 K CA -0.989 55.451 56.287 0.255 0.000 0.839 152 K CB 2.724 35.360 32.500 0.226 0.000 1.244 152 K HN 0.664 nan 8.250 nan 0.000 0.443 153 L N 1.820 123.227 121.223 0.307 0.000 2.372 153 L HA 0.467 4.800 4.340 -0.013 0.000 0.274 153 L C -0.658 176.442 176.870 0.384 0.000 0.988 153 L CA -0.609 54.379 54.840 0.246 0.000 0.833 153 L CB 1.841 43.881 42.059 -0.031 0.000 1.236 153 L HN 0.449 nan 8.230 nan 0.000 0.410 154 R N 2.585 123.253 120.500 0.280 0.000 2.295 154 R HA 0.255 4.587 4.340 -0.013 0.000 0.324 154 R C -0.180 176.135 176.300 0.026 0.000 0.968 154 R CA -0.629 55.499 56.100 0.046 0.000 0.837 154 R CB 0.812 30.980 30.300 -0.219 0.000 1.133 154 R HN 0.603 nan 8.270 nan 0.000 0.450 155 H N 3.439 122.344 119.070 -0.274 0.000 3.107 155 H HA -0.049 4.501 4.556 -0.010 0.000 0.301 155 H C 0.724 175.743 175.328 -0.515 0.000 0.981 155 H CA 0.658 56.220 56.048 -0.811 0.000 1.443 155 H CB 1.259 30.438 29.762 -0.972 0.000 1.479 155 H HN 0.866 nan 8.280 nan 0.000 0.564 156 A N 4.974 127.334 122.820 -0.765 0.000 1.883 156 A HA -0.152 4.160 4.320 -0.013 0.000 0.217 156 A C 2.444 179.698 177.584 -0.549 0.000 1.186 156 A CA 1.580 53.294 52.037 -0.538 0.000 0.624 156 A CB -0.599 18.139 19.000 -0.438 0.000 0.822 156 A HN 0.579 nan 8.150 nan 0.000 0.444 157 V N 0.184 119.604 119.914 -0.823 0.000 2.379 157 V HA -0.172 3.940 4.120 -0.013 0.000 0.245 157 V C 2.820 178.712 176.094 -0.337 0.000 1.044 157 V CA 2.371 64.355 62.300 -0.526 0.000 1.036 157 V CB -0.970 30.544 31.823 -0.514 0.000 0.664 157 V HN 0.853 nan 8.190 nan 0.000 0.453 158 T N -3.833 110.556 114.554 -0.274 0.000 3.015 158 T HA 0.340 4.682 4.350 -0.013 0.000 0.250 158 T C 1.617 176.242 174.700 -0.125 0.000 1.057 158 T CA 1.032 63.050 62.100 -0.136 0.000 1.066 158 T CB 0.854 69.662 68.868 -0.101 0.000 0.959 158 T HN 0.905 nan 8.240 nan 0.000 0.488 159 G N 1.192 109.878 108.800 -0.190 0.000 2.176 159 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.253 159 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.253 159 G C 0.221 174.944 174.900 -0.296 0.000 0.979 159 G CA 0.110 45.071 45.100 -0.233 0.000 0.641 159 G HN 0.759 nan 8.290 nan 0.000 0.530 160 S N 0.211 115.811 115.700 -0.166 0.000 2.564 160 S HA 0.551 5.013 4.470 -0.013 0.000 0.278 160 S C -0.071 174.482 174.600 -0.079 0.000 1.333 160 S CA -0.222 57.924 58.200 -0.091 0.000 1.048 160 S CB 0.602 63.799 63.200 -0.005 0.000 0.900 160 S HN 0.301 nan 8.310 nan 0.000 0.505 161 Y N 1.288 121.666 120.300 0.130 0.000 2.304 161 Y HA 0.355 4.900 4.550 -0.009 0.000 0.328 161 Y C 0.307 176.336 175.900 0.215 0.000 1.123 161 Y CA -0.900 57.309 58.100 0.180 0.000 1.218 161 Y CB 0.497 39.024 38.460 0.112 0.000 1.207 161 Y HN 0.462 nan 8.280 nan 0.000 0.495 162 L N 3.462 124.934 121.223 0.415 0.000 2.418 162 L HA 0.325 4.657 4.340 -0.013 0.000 0.274 162 L C -0.481 176.625 176.870 0.393 0.000 1.135 162 L CA 0.722 55.703 54.840 0.234 0.000 0.870 162 L CB -0.422 41.498 42.059 -0.232 0.000 1.154 162 L HN 0.615 nan 8.230 nan 0.000 0.462 163 S N 4.718 120.589 115.700 0.285 0.000 2.556 163 S HA 0.568 5.030 4.470 -0.013 0.000 0.271 163 S C -0.892 173.784 174.600 0.127 0.000 1.135 163 S CA -0.852 57.466 58.200 0.196 0.000 0.858 163 S CB 1.427 64.646 63.200 0.032 0.000 1.114 163 S HN 0.523 nan 8.310 nan 0.000 0.468 164 L N 2.556 123.788 121.223 0.015 0.000 2.319 164 L HA 0.264 4.596 4.340 -0.013 0.000 0.280 164 L C 1.619 178.467 176.870 -0.037 0.000 1.099 164 L CA -0.343 54.495 54.840 -0.002 0.000 0.828 164 L CB 1.203 43.207 42.059 -0.093 0.000 1.150 164 L HN 0.996 nan 8.230 nan 0.000 0.442 165 S N 1.256 116.949 115.700 -0.011 0.000 2.453 165 S HA -0.023 4.439 4.470 -0.013 0.000 0.231 165 S C 1.387 175.987 174.600 0.000 0.000 1.005 165 S CA 0.564 58.771 58.200 0.012 0.000 0.949 165 S CB 0.085 63.327 63.200 0.070 0.000 0.774 165 S HN 1.078 nan 8.310 nan 0.000 0.510 166 G N -0.197 108.581 108.800 -0.037 0.000 2.195 166 G HA2 -0.171 3.781 3.960 -0.013 0.000 0.224 166 G HA3 -0.171 3.781 3.960 -0.013 0.000 0.224 166 G C -0.067 174.794 174.900 -0.064 0.000 0.990 166 G CA 0.013 45.084 45.100 -0.048 0.000 0.639 166 G HN 0.512 nan 8.290 nan 0.000 0.514 167 Q N 0.326 120.072 119.800 -0.089 0.000 2.221 167 Q HA 0.645 4.977 4.340 -0.013 0.000 0.242 167 Q C 0.215 176.084 176.000 -0.219 0.000 0.940 167 Q CA 0.019 55.736 55.803 -0.143 0.000 0.896 167 Q CB 1.151 29.788 28.738 -0.168 0.000 1.226 167 Q HN 0.638 nan 8.270 nan 0.000 0.463 168 Q N 0.616 120.279 119.800 -0.229 0.000 2.394 168 Q HA 0.485 4.818 4.340 -0.013 0.000 0.273 168 Q C -0.941 174.904 176.000 -0.259 0.000 1.089 168 Q CA -0.581 55.086 55.803 -0.227 0.000 0.812 168 Q CB 1.559 30.216 28.738 -0.135 0.000 1.353 168 Q HN 0.376 nan 8.270 nan 0.000 0.438 169 F N -0.244 119.701 119.950 -0.009 0.000 2.370 169 F HA 0.563 5.082 4.527 -0.013 0.000 0.319 169 F C 1.119 176.898 175.800 -0.035 0.000 1.129 169 F CA -0.008 58.001 58.000 0.014 0.000 1.109 169 F CB 0.714 39.750 39.000 0.060 0.000 1.262 169 F HN 0.587 nan 8.300 nan 0.000 0.534 170 G N -0.183 108.777 108.800 0.268 0.000 2.828 170 G HA2 0.460 4.412 3.960 -0.013 0.000 0.244 170 G HA3 0.460 4.412 3.960 -0.013 0.000 0.244 170 G C -0.652 174.378 174.900 0.216 0.000 1.365 170 G CA -0.936 44.285 45.100 0.201 0.000 1.041 170 G HN 0.577 nan 8.290 nan 0.000 0.560 171 R N 0.137 120.756 120.500 0.198 0.000 2.811 171 R HA 0.073 4.406 4.340 -0.013 0.000 0.265 171 R C -1.908 174.435 176.300 0.072 0.000 1.026 171 R CA -0.907 55.270 56.100 0.130 0.000 1.142 171 R CB -0.469 29.883 30.300 0.087 0.000 1.027 171 R HN 0.323 nan 8.270 nan 0.000 0.465 172 P HA 0.141 nan 4.420 nan 0.000 0.255 172 P C 0.229 177.537 177.300 0.014 0.000 1.301 172 P CA 0.341 63.446 63.100 0.007 0.000 0.817 172 P CB -0.084 31.593 31.700 -0.037 0.000 1.259 173 I N -3.785 116.810 120.570 0.041 0.000 2.944 173 I HA 0.308 4.470 4.170 -0.013 0.000 0.334 173 I C 0.210 176.427 176.117 0.167 0.000 1.420 173 I CA -1.041 60.304 61.300 0.075 0.000 0.856 173 I CB -0.358 37.645 38.000 0.004 0.000 2.091 173 I HN -0.170 nan 8.210 nan 0.000 0.571 174 H N 2.900 122.024 119.070 0.089 0.000 3.125 174 H HA 0.110 4.659 4.556 -0.012 0.000 0.310 174 H C 1.253 176.642 175.328 0.101 0.000 0.980 174 H CA 2.284 58.393 56.048 0.102 0.000 1.422 174 H CB 0.981 30.783 29.762 0.067 0.000 1.432 174 H HN 0.839 nan 8.280 nan 0.000 0.577 175 G N 4.136 112.675 108.800 -0.436 0.000 2.225 175 G HA2 -0.250 3.703 3.960 -0.013 0.000 0.254 175 G HA3 -0.250 3.703 3.960 -0.013 0.000 0.254 175 G C 0.227 175.110 174.900 -0.028 0.000 0.988 175 G CA 0.292 45.238 45.100 -0.257 0.000 0.625 175 G HN 0.679 nan 8.290 nan 0.000 0.527 176 Q N 0.476 120.331 119.800 0.091 0.000 2.314 176 Q HA 0.532 4.865 4.340 -0.013 0.000 0.258 176 Q C 0.370 176.496 176.000 0.211 0.000 0.954 176 Q CA -0.273 55.633 55.803 0.172 0.000 0.890 176 Q CB 0.589 29.476 28.738 0.247 0.000 1.210 176 Q HN 0.343 nan 8.270 nan 0.000 0.410 177 R N 1.467 122.051 120.500 0.139 0.000 2.441 177 R HA 0.082 4.414 4.340 -0.013 0.000 0.284 177 R C -0.155 176.213 176.300 0.112 0.000 1.070 177 R CA -0.274 55.860 56.100 0.058 0.000 1.047 177 R CB 0.406 30.728 30.300 0.037 0.000 1.016 177 R HN 0.517 nan 8.270 nan 0.000 0.477 178 E N 2.032 122.161 120.200 -0.117 0.000 2.344 178 E HA 0.135 4.477 4.350 -0.013 0.000 0.270 178 E C -0.945 175.729 176.600 0.124 0.000 1.021 178 E CA -0.323 56.043 56.400 -0.056 0.000 0.887 178 E CB 0.746 30.252 29.700 -0.324 0.000 0.997 178 E HN 0.205 nan 8.360 nan 0.000 0.429 179 V N 6.017 126.083 119.914 0.253 0.000 2.435 179 V HA 0.402 4.514 4.120 -0.013 0.000 0.290 179 V C 0.188 176.403 176.094 0.202 0.000 1.030 179 V CA -0.389 62.044 62.300 0.222 0.000 0.881 179 V CB 1.140 33.097 31.823 0.225 0.000 0.983 179 V HN 0.621 nan 8.190 nan 0.000 0.445 180 V N 2.032 122.030 119.914 0.141 0.000 3.103 180 V HA 1.014 5.126 4.120 -0.013 0.000 0.311 180 V C -0.016 176.135 176.094 0.094 0.000 1.322 180 V CA -0.593 61.778 62.300 0.119 0.000 1.063 180 V CB 1.894 33.773 31.823 0.094 0.000 1.090 180 V HN 0.904 nan 8.190 nan 0.000 0.462 181 G N 1.042 109.896 108.800 0.089 0.000 2.437 181 G HA2 0.617 4.570 3.960 -0.013 0.000 0.315 181 G HA3 0.617 4.570 3.960 -0.013 0.000 0.315 181 G C -0.174 174.748 174.900 0.038 0.000 1.210 181 G CA 0.123 45.279 45.100 0.094 0.000 0.943 181 G HN 1.348 nan 8.290 nan 0.000 0.471 182 T N -0.207 114.360 114.554 0.023 0.000 2.867 182 T HA 0.326 4.668 4.350 -0.013 0.000 0.282 182 T C 0.407 175.220 174.700 0.187 0.000 1.000 182 T CA -0.758 61.347 62.100 0.007 0.000 1.042 182 T CB 2.320 71.109 68.868 -0.131 0.000 0.973 182 T HN 0.262 nan 8.240 nan 0.000 0.465 183 D N 1.614 122.135 120.400 0.203 0.000 2.178 183 D HA -0.001 4.632 4.640 -0.013 0.000 0.201 183 D C 0.625 177.084 176.300 0.266 0.000 0.980 183 D CA 1.095 55.207 54.000 0.186 0.000 0.842 183 D CB 0.215 41.103 40.800 0.147 0.000 0.948 183 D HN 0.540 nan 8.370 nan 0.000 0.472 184 S N -0.624 115.218 115.700 0.236 0.000 2.638 184 S HA 0.470 4.932 4.470 -0.013 0.000 0.302 184 S C 0.206 174.816 174.600 0.017 0.000 1.096 184 S CA -0.762 57.544 58.200 0.176 0.000 0.953 184 S CB 2.246 65.498 63.200 0.087 0.000 1.107 184 S HN -0.027 nan 8.310 nan 0.000 0.503 185 I N 2.626 123.038 120.570 -0.263 0.000 2.556 185 I HA 0.189 4.351 4.170 -0.013 0.000 0.284 185 I C 0.980 176.981 176.117 -0.193 0.000 1.114 185 I CA 0.154 61.193 61.300 -0.434 0.000 1.418 185 I CB 0.537 38.216 38.000 -0.535 0.000 1.394 185 I HN 0.729 nan 8.210 nan 0.000 0.552 186 T N 1.215 115.673 114.554 -0.160 0.000 2.762 186 T HA 0.408 4.751 4.350 -0.013 0.000 0.272 186 T C 1.022 175.644 174.700 -0.130 0.000 0.982 186 T CA -0.283 61.752 62.100 -0.108 0.000 1.013 186 T CB 1.362 70.187 68.868 -0.073 0.000 1.309 186 T HN 0.596 nan 8.240 nan 0.000 0.572 187 G N -1.167 107.566 108.800 -0.111 0.000 2.776 187 G HA2 0.334 4.287 3.960 -0.013 0.000 0.209 187 G HA3 0.334 4.287 3.960 -0.013 0.000 0.209 187 G C 0.958 175.752 174.900 -0.176 0.000 1.145 187 G CA 0.186 45.209 45.100 -0.128 0.000 0.791 187 G HN 1.095 nan 8.290 nan 0.000 0.530 188 G N -0.459 108.229 108.800 -0.187 0.000 3.324 188 G HA2 0.258 4.211 3.960 -0.013 0.000 0.251 188 G HA3 0.258 4.211 3.960 -0.013 0.000 0.251 188 G C 1.224 175.923 174.900 -0.335 0.000 1.072 188 G CA 0.483 45.426 45.100 -0.262 0.000 0.787 188 G HN 0.263 nan 8.290 nan 0.000 0.537 189 S N 0.342 115.889 115.700 -0.255 0.000 2.528 189 S HA 0.371 4.834 4.470 -0.013 0.000 0.219 189 S C 1.330 175.772 174.600 -0.264 0.000 0.985 189 S CA 0.196 58.298 58.200 -0.164 0.000 0.914 189 S CB 0.456 63.580 63.200 -0.127 0.000 0.776 189 S HN 0.525 nan 8.310 nan 0.000 0.526 190 A N 1.277 123.850 122.820 -0.412 0.000 2.320 190 A HA 0.561 4.873 4.320 -0.013 0.000 0.287 190 A C -0.822 176.373 177.584 -0.648 0.000 1.181 190 A CA -0.370 51.441 52.037 -0.378 0.000 0.831 190 A CB 0.130 18.977 19.000 -0.255 0.000 1.102 190 A HN 0.459 nan 8.150 nan 0.000 0.513 191 W N 1.019 122.035 121.300 -0.474 0.000 2.820 191 W HA 0.688 5.341 4.660 -0.012 0.000 0.350 191 W C 0.200 176.374 176.519 -0.574 0.000 1.116 191 W CA -0.518 56.490 57.345 -0.562 0.000 1.146 191 W CB 1.773 30.777 29.460 -0.760 0.000 1.433 191 W HN 0.638 nan 8.180 nan 0.000 0.561 192 K N 0.940 121.397 120.400 0.095 0.000 2.464 192 K HA 0.658 4.971 4.320 -0.013 0.000 0.253 192 K C -1.634 175.197 176.600 0.386 0.000 0.933 192 K CA -0.594 55.866 56.287 0.288 0.000 0.801 192 K CB 2.193 34.780 32.500 0.146 0.000 1.271 192 K HN 0.371 nan 8.250 nan 0.000 0.430 193 V N 1.905 122.060 119.914 0.400 0.000 2.743 193 V HA 0.778 4.890 4.120 -0.013 0.000 0.301 193 V C -0.353 175.719 176.094 -0.037 0.000 1.057 193 V CA -0.298 62.017 62.300 0.026 0.000 1.006 193 V CB 1.400 33.094 31.823 -0.215 0.000 1.024 193 V HN 0.946 nan 8.190 nan 0.000 0.473 194 A N 2.780 125.532 122.820 -0.113 0.000 2.547 194 A HA 0.644 4.956 4.320 -0.013 0.000 0.297 194 A C -0.780 176.756 177.584 -0.080 0.000 1.056 194 A CA -0.654 51.345 52.037 -0.064 0.000 0.688 194 A CB 1.365 20.358 19.000 -0.012 0.000 1.282 194 A HN 0.837 nan 8.150 nan 0.000 0.400 195 E N 1.699 121.867 120.200 -0.053 0.000 2.129 195 E HA 0.436 4.778 4.350 -0.013 0.000 0.283 195 E C 1.197 177.815 176.600 0.029 0.000 1.080 195 E CA 0.519 56.904 56.400 -0.024 0.000 0.867 195 E CB 0.720 30.404 29.700 -0.026 0.000 1.056 195 E HN 0.731 nan 8.360 nan 0.000 0.404 196 G N 5.169 114.018 108.800 0.082 0.000 2.496 196 G HA2 0.064 4.016 3.960 -0.013 0.000 0.214 196 G HA3 0.064 4.016 3.960 -0.013 0.000 0.214 196 G C 0.456 175.491 174.900 0.225 0.000 1.234 196 G CA 0.730 45.960 45.100 0.216 0.000 0.807 196 G HN 0.576 nan 8.290 nan 0.000 0.543 197 I N 0.000 120.690 120.570 0.201 0.000 2.984 197 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 197 I CA 0.000 61.339 61.300 0.064 0.000 1.566 197 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 197 I HN 0.000 nan 8.210 nan 0.000 0.494