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 3lwg_1_A DATA FIRST_RESID 10 DATA SEQUENCE EGLLVCTRLD QNLCAELISF GSGKATVCLT PKEFMLAEDD VVHAGFIVGA DATA SEQUENCE ASFAALCALN KKNSLISSMK VNLLAPIEIK QEIYFNATIT HTSSKKSTIR DATA SEQUENCE VEGEFMEIKV FEGDFEILVF 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.746 176.600 0.243 0.000 1.382 10 E CA 0.000 56.490 56.400 0.150 0.000 0.976 10 E CB 0.000 29.760 29.700 0.100 0.000 0.812 11 G N 1.392 110.310 108.800 0.197 0.000 2.241 11 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.244 11 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.244 11 G C -0.138 174.918 174.900 0.259 0.000 0.998 11 G CA 0.105 45.356 45.100 0.252 0.000 0.621 11 G HN 0.502 nan 8.290 nan 0.000 0.519 12 L N 1.911 123.207 121.223 0.121 0.000 2.313 12 L HA 0.654 4.986 4.340 -0.013 0.000 0.282 12 L C 1.332 178.152 176.870 -0.083 0.000 1.092 12 L CA -0.155 54.564 54.840 -0.203 0.000 0.831 12 L CB 0.831 42.650 42.059 -0.400 0.000 1.159 12 L HN 0.166 nan 8.230 nan 0.000 0.442 13 L N 6.011 127.192 121.223 -0.071 0.000 2.607 13 L HA 0.200 4.532 4.340 -0.013 0.000 0.228 13 L C 0.134 176.988 176.870 -0.026 0.000 1.123 13 L CA -0.171 54.656 54.840 -0.023 0.000 0.890 13 L CB -0.183 41.877 42.059 0.002 0.000 1.103 13 L HN 0.568 nan 8.230 nan 0.000 0.468 14 V N -5.881 114.001 119.914 -0.054 0.000 3.126 14 V HA 0.432 4.544 4.120 -0.013 0.000 0.314 14 V C 0.566 176.659 176.094 -0.002 0.000 1.138 14 V CA -1.362 60.925 62.300 -0.023 0.000 1.034 14 V CB 1.542 33.351 31.823 -0.023 0.000 1.075 14 V HN 0.153 nan 8.190 nan 0.000 0.442 15 C N 1.181 120.488 119.300 0.012 0.000 4.235 15 C HA -0.158 4.294 4.460 -0.013 0.000 0.301 15 C C 2.062 177.029 174.990 -0.037 0.000 1.409 15 C CA 1.409 60.421 59.018 -0.010 0.000 2.024 15 C CB -3.263 24.502 27.740 0.041 0.000 1.286 15 C HN 1.428 nan 8.230 nan 0.000 0.746 16 T N -2.868 111.670 114.554 -0.027 0.000 3.007 16 T HA -0.070 4.272 4.350 -0.013 0.000 0.270 16 T C 1.509 176.185 174.700 -0.039 0.000 1.107 16 T CA 1.168 63.253 62.100 -0.026 0.000 1.118 16 T CB -0.017 68.843 68.868 -0.014 0.000 0.889 16 T HN 0.657 nan 8.240 nan 0.000 0.506 17 R N -0.067 120.401 120.500 -0.054 0.000 2.397 17 R HA 0.403 4.735 4.340 -0.013 0.000 0.241 17 R C 0.123 176.367 176.300 -0.093 0.000 0.914 17 R CA -0.359 55.705 56.100 -0.061 0.000 1.071 17 R CB -0.401 29.870 30.300 -0.049 0.000 1.116 17 R HN 0.374 nan 8.270 nan 0.000 0.524 18 L N 2.958 124.098 121.223 -0.139 0.000 2.477 18 L HA 0.059 4.391 4.340 -0.013 0.000 0.272 18 L C -0.080 176.664 176.870 -0.209 0.000 1.157 18 L CA 0.139 54.846 54.840 -0.223 0.000 0.889 18 L CB 0.419 42.233 42.059 -0.409 0.000 1.158 18 L HN -0.097 nan 8.230 nan 0.000 0.473 19 D N 3.858 124.161 120.400 -0.161 0.000 2.352 19 D HA 0.050 4.682 4.640 -0.013 0.000 0.245 19 D C 0.854 177.075 176.300 -0.131 0.000 1.224 19 D CA 0.222 54.152 54.000 -0.116 0.000 0.879 19 D CB 0.930 41.685 40.800 -0.075 0.000 1.057 19 D HN 0.664 nan 8.370 nan 0.000 0.491 20 Q N 2.419 122.142 119.800 -0.128 0.000 2.181 20 Q HA -0.156 4.176 4.340 -0.013 0.000 0.205 20 Q C 1.203 177.205 176.000 0.004 0.000 0.980 20 Q CA 0.893 56.643 55.803 -0.088 0.000 0.862 20 Q CB 0.112 28.851 28.738 0.002 0.000 0.905 20 Q HN 0.492 nan 8.270 nan 0.000 0.429 21 N N 0.420 119.130 118.700 0.018 0.000 2.289 21 N HA -0.111 4.621 4.740 -0.013 0.000 0.184 21 N C 1.337 176.940 175.510 0.155 0.000 1.016 21 N CA 0.988 54.078 53.050 0.067 0.000 0.872 21 N CB 0.040 38.549 38.487 0.035 0.000 0.973 21 N HN 0.302 nan 8.380 nan 0.000 0.433 22 L N -1.148 120.149 121.223 0.123 0.000 2.607 22 L HA 0.156 4.488 4.340 -0.013 0.000 0.228 22 L C 1.786 178.840 176.870 0.308 0.000 1.123 22 L CA -0.131 54.869 54.840 0.266 0.000 0.890 22 L CB 0.247 42.397 42.059 0.151 0.000 1.103 22 L HN 0.203 nan 8.230 nan 0.000 0.468 23 C N -0.516 118.867 119.300 0.138 0.000 2.926 23 C HA 0.772 5.224 4.460 -0.013 0.000 0.272 23 C C 0.548 175.594 174.990 0.093 0.000 2.141 23 C CA 0.615 59.691 59.018 0.097 0.000 1.841 23 C CB 0.849 28.519 27.740 -0.118 0.000 1.421 23 C HN 0.395 nan 8.230 nan 0.000 0.756 24 A N 0.635 123.519 122.820 0.106 0.000 2.569 24 A HA 0.568 4.880 4.320 -0.013 0.000 0.292 24 A C -1.947 175.776 177.584 0.231 0.000 1.032 24 A CA -0.364 51.767 52.037 0.156 0.000 0.669 24 A CB 0.258 19.357 19.000 0.166 0.000 1.290 24 A HN 0.405 nan 8.150 nan 0.000 0.422 25 E N 0.760 121.053 120.200 0.155 0.000 2.259 25 E HA 0.369 4.711 4.350 -0.013 0.000 0.281 25 E C -0.673 176.018 176.600 0.152 0.000 1.027 25 E CA -0.607 55.889 56.400 0.160 0.000 0.838 25 E CB 1.649 31.401 29.700 0.087 0.000 1.066 25 E HN 0.585 nan 8.360 nan 0.000 0.401 26 L N 4.380 125.710 121.223 0.177 0.000 2.360 26 L HA 0.030 4.362 4.340 -0.013 0.000 0.276 26 L C 0.644 177.556 176.870 0.071 0.000 1.121 26 L CA 0.316 55.171 54.840 0.025 0.000 0.845 26 L CB 0.207 42.281 42.059 0.026 0.000 1.143 26 L HN 0.485 nan 8.230 nan 0.000 0.452 27 I N 2.213 122.819 120.570 0.060 0.000 2.810 27 I HA 0.191 4.353 4.170 -0.013 0.000 0.262 27 I C 0.703 176.873 176.117 0.089 0.000 1.131 27 I CA 0.904 62.260 61.300 0.094 0.000 1.453 27 I CB -0.792 37.288 38.000 0.134 0.000 1.161 27 I HN 0.771 nan 8.210 nan 0.000 0.444 28 S N 0.649 116.405 115.700 0.094 0.000 2.567 28 S HA 0.692 5.154 4.470 -0.013 0.000 0.270 28 S C -0.928 173.772 174.600 0.167 0.000 1.152 28 S CA -0.758 57.486 58.200 0.074 0.000 0.835 28 S CB 2.170 65.377 63.200 0.012 0.000 1.115 28 S HN 0.156 nan 8.310 nan 0.000 0.459 29 F N -1.771 118.154 119.950 -0.041 0.000 2.741 29 F HA 0.933 5.456 4.527 -0.006 0.000 0.311 29 F C -0.309 175.474 175.800 -0.029 0.000 1.149 29 F CA 0.128 58.098 58.000 -0.049 0.000 0.930 29 F CB 1.058 40.015 39.000 -0.071 0.000 1.312 29 F HN 1.584 nan 8.300 nan 0.000 0.450 30 G N 0.065 108.897 108.800 0.054 0.000 2.335 30 G HA2 0.445 4.397 3.960 -0.013 0.000 0.592 30 G HA3 0.445 4.397 3.960 -0.013 0.000 0.592 30 G C -0.383 174.518 174.900 0.003 0.000 1.442 30 G CA -0.379 44.696 45.100 -0.042 0.000 0.976 30 G HN 1.897 nan 8.290 nan 0.000 0.652 31 S N -1.044 114.660 115.700 0.006 0.000 3.641 31 S HA 0.114 4.576 4.470 -0.013 0.000 0.346 31 S C 2.288 176.898 174.600 0.018 0.000 1.074 31 S CA 2.378 60.580 58.200 0.004 0.000 1.026 31 S CB -1.266 61.926 63.200 -0.013 0.000 0.908 31 S HN 2.917 nan 8.310 nan 0.000 0.479 32 G N -0.412 108.409 108.800 0.036 0.000 2.160 32 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.251 32 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.251 32 G C -0.230 174.691 174.900 0.035 0.000 1.008 32 G CA 0.947 46.067 45.100 0.033 0.000 0.724 32 G HN 0.718 nan 8.290 nan 0.000 0.514 33 K N -0.998 119.429 120.400 0.044 0.000 2.509 33 K HA 0.879 5.191 4.320 -0.013 0.000 0.266 33 K C -0.335 176.300 176.600 0.058 0.000 0.987 33 K CA -0.193 56.118 56.287 0.040 0.000 0.868 33 K CB 2.362 34.879 32.500 0.028 0.000 1.421 33 K HN 1.087 nan 8.250 nan 0.000 0.444 34 A N 0.589 123.433 122.820 0.040 0.000 2.605 34 A HA 0.679 4.991 4.320 -0.013 0.000 0.294 34 A C -1.471 176.124 177.584 0.018 0.000 1.062 34 A CA -0.644 51.415 52.037 0.038 0.000 0.682 34 A CB 1.891 20.883 19.000 -0.013 0.000 1.278 34 A HN 0.438 nan 8.150 nan 0.000 0.410 35 T N 1.180 115.749 114.554 0.025 0.000 2.848 35 T HA 0.677 5.019 4.350 -0.013 0.000 0.285 35 T C -0.341 174.370 174.700 0.018 0.000 0.995 35 T CA -0.126 62.012 62.100 0.063 0.000 0.970 35 T CB 1.280 70.218 68.868 0.117 0.000 0.976 35 T HN 1.841 nan 8.240 nan 0.000 0.441 36 V N -0.307 119.628 119.914 0.034 0.000 3.074 36 V HA 0.903 5.015 4.120 -0.013 0.000 0.314 36 V C -0.693 175.453 176.094 0.087 0.000 1.117 36 V CA -1.019 61.281 62.300 0.000 0.000 1.014 36 V CB 1.669 33.413 31.823 -0.132 0.000 1.057 36 V HN 1.050 nan 8.190 nan 0.000 0.438 37 C N 4.801 124.107 119.300 0.009 0.000 2.397 37 C HA 0.772 5.224 4.460 -0.013 0.000 0.325 37 C C -0.707 174.248 174.990 -0.058 0.000 1.201 37 C CA -0.508 58.401 59.018 -0.182 0.000 1.377 37 C CB 0.279 27.754 27.740 -0.442 0.000 2.038 37 C HN 1.180 nan 8.230 nan 0.000 0.457 38 L N 6.349 127.580 121.223 0.013 0.000 2.264 38 L HA 0.574 4.906 4.340 -0.013 0.000 0.289 38 L C 0.190 177.034 176.870 -0.043 0.000 1.044 38 L CA 0.752 55.621 54.840 0.049 0.000 0.807 38 L CB 1.377 43.557 42.059 0.202 0.000 1.192 38 L HN 0.788 nan 8.230 nan 0.000 0.425 39 T N 7.355 121.873 114.554 -0.061 0.000 2.853 39 T HA 0.418 4.760 4.350 -0.013 0.000 0.317 39 T C -2.488 172.134 174.700 -0.130 0.000 1.059 39 T CA -0.992 61.059 62.100 -0.083 0.000 0.954 39 T CB 0.735 69.566 68.868 -0.061 0.000 0.994 39 T HN 0.463 nan 8.240 nan 0.000 0.479 40 P HA 0.271 nan 4.420 nan 0.000 0.268 40 P C -0.231 176.882 177.300 -0.311 0.000 1.205 40 P CA -0.325 62.627 63.100 -0.246 0.000 0.771 40 P CB 0.744 32.324 31.700 -0.200 0.000 0.858 41 K N 1.352 121.432 120.400 -0.534 0.000 2.238 41 K HA 0.265 4.577 4.320 -0.013 0.000 0.239 41 K C 1.128 177.367 176.600 -0.601 0.000 0.987 41 K CA -0.659 55.287 56.287 -0.569 0.000 0.857 41 K CB 1.262 33.288 32.500 -0.790 0.000 1.154 41 K HN 0.329 nan 8.250 nan 0.000 0.439 42 E N 0.702 120.692 120.200 -0.349 0.000 2.153 42 E HA -0.182 4.159 4.350 -0.013 0.000 0.194 42 E C 1.508 177.983 176.600 -0.208 0.000 0.988 42 E CA 1.476 57.748 56.400 -0.213 0.000 0.811 42 E CB -0.181 29.472 29.700 -0.079 0.000 0.746 42 E HN 0.578 nan 8.360 nan 0.000 0.466 43 F N -0.698 119.162 119.950 -0.149 0.000 2.408 43 F HA -0.026 4.494 4.527 -0.012 0.000 0.300 43 F C 1.884 177.535 175.800 -0.249 0.000 1.090 43 F CA 0.520 58.428 58.000 -0.152 0.000 1.427 43 F CB -0.419 38.503 39.000 -0.129 0.000 1.070 43 F HN -0.128 nan 8.300 nan 0.000 0.549 44 M N 0.844 119.992 119.600 -0.754 0.000 2.561 44 M HA 0.205 4.677 4.480 -0.013 0.000 0.238 44 M C 0.099 176.299 176.300 -0.167 0.000 1.131 44 M CA 0.200 55.014 55.300 -0.809 0.000 1.046 44 M CB -0.038 31.844 32.600 -1.196 0.000 1.532 44 M HN 0.090 nan 8.290 nan 0.000 0.497 45 L N 0.033 121.187 121.223 -0.114 0.000 2.380 45 L HA 0.187 4.519 4.340 -0.013 0.000 0.273 45 L C 1.329 178.238 176.870 0.064 0.000 1.138 45 L CA -0.528 54.306 54.840 -0.012 0.000 0.832 45 L CB 0.938 42.973 42.059 -0.040 0.000 1.124 45 L HN 0.160 nan 8.230 nan 0.000 0.454 46 A N 2.689 125.575 122.820 0.111 0.000 1.956 46 A HA 0.126 4.438 4.320 -0.013 0.000 0.212 46 A C 0.675 178.292 177.584 0.054 0.000 1.188 46 A CA 0.625 52.722 52.037 0.101 0.000 0.675 46 A CB 0.190 19.310 19.000 0.199 0.000 0.845 46 A HN 0.714 nan 8.150 nan 0.000 0.455 47 E N -0.967 119.261 120.200 0.046 0.000 2.423 47 E HA 0.220 4.562 4.350 -0.013 0.000 0.269 47 E C -0.781 175.826 176.600 0.011 0.000 0.948 47 E CA -0.718 55.698 56.400 0.026 0.000 0.802 47 E CB 0.333 30.051 29.700 0.029 0.000 1.339 47 E HN 0.024 nan 8.360 nan 0.000 0.445 48 D N 0.921 121.324 120.400 0.005 0.000 2.190 48 D HA -0.162 4.470 4.640 -0.013 0.000 0.200 48 D C 0.689 176.982 176.300 -0.011 0.000 0.992 48 D CA 1.607 55.604 54.000 -0.005 0.000 0.854 48 D CB 0.059 40.857 40.800 -0.004 0.000 0.936 48 D HN 0.427 nan 8.370 nan 0.000 0.462 49 D N -0.572 119.826 120.400 -0.004 0.000 2.501 49 D HA 0.115 4.747 4.640 -0.013 0.000 0.224 49 D C -0.071 176.226 176.300 -0.005 0.000 1.202 49 D CA -0.411 53.584 54.000 -0.008 0.000 0.829 49 D CB 0.244 41.043 40.800 -0.002 0.000 1.023 49 D HN -0.016 nan 8.370 nan 0.000 0.499 50 V N 0.410 120.327 119.914 0.005 0.000 2.789 50 V HA 0.294 4.406 4.120 -0.013 0.000 0.300 50 V C -1.054 175.065 176.094 0.042 0.000 1.184 50 V CA -0.811 61.502 62.300 0.022 0.000 0.930 50 V CB 2.133 33.980 31.823 0.040 0.000 1.041 50 V HN -0.052 nan 8.190 nan 0.000 0.430 51 V N 6.443 126.381 119.914 0.040 0.000 2.686 51 V HA 0.234 4.346 4.120 -0.013 0.000 0.295 51 V C 0.711 176.914 176.094 0.181 0.000 1.055 51 V CA -0.205 62.139 62.300 0.074 0.000 1.050 51 V CB 1.047 32.890 31.823 0.034 0.000 0.984 51 V HN 0.963 nan 8.190 nan 0.000 0.482 52 H N 3.576 122.747 119.070 0.168 0.000 2.897 52 H HA 0.075 4.622 4.556 -0.015 0.000 0.347 52 H C 1.191 176.630 175.328 0.186 0.000 1.068 52 H CA 0.158 56.324 56.048 0.196 0.000 1.426 52 H CB 1.355 31.290 29.762 0.288 0.000 1.410 52 H HN 0.809 nan 8.280 nan 0.000 0.597 53 A N 4.334 126.968 122.820 -0.310 0.000 2.024 53 A HA -0.154 4.158 4.320 -0.013 0.000 0.220 53 A C 2.435 179.835 177.584 -0.306 0.000 1.164 53 A CA 1.422 53.329 52.037 -0.216 0.000 0.643 53 A CB -0.933 17.977 19.000 -0.150 0.000 0.806 53 A HN 0.914 nan 8.150 nan 0.000 0.451 54 G N -1.205 107.166 108.800 -0.714 0.000 2.422 54 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.218 54 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.218 54 G C 1.265 175.952 174.900 -0.354 0.000 1.146 54 G CA 1.143 45.961 45.100 -0.469 0.000 0.769 54 G HN 0.481 nan 8.290 nan 0.000 0.547 55 F N 0.291 120.221 119.950 -0.034 0.000 2.416 55 F HA 0.277 4.794 4.527 -0.017 0.000 0.296 55 F C 2.461 178.210 175.800 -0.084 0.000 1.099 55 F CA 0.128 58.117 58.000 -0.019 0.000 1.427 55 F CB -0.076 38.937 39.000 0.021 0.000 1.079 55 F HN 0.056 nan 8.300 nan 0.000 0.536 56 I N -0.857 119.775 120.570 0.103 0.000 2.193 56 I HA -0.220 3.942 4.170 -0.013 0.000 0.240 56 I C 2.234 178.242 176.117 -0.182 0.000 1.084 56 I CA 0.878 62.200 61.300 0.038 0.000 1.365 56 I CB -0.553 37.555 38.000 0.180 0.000 1.064 56 I HN -0.136 nan 8.210 nan 0.000 0.410 57 V N 1.046 120.945 119.914 -0.025 0.000 2.515 57 V HA -0.186 3.926 4.120 -0.013 0.000 0.250 57 V C 2.511 178.564 176.094 -0.068 0.000 1.058 57 V CA 2.055 64.385 62.300 0.050 0.000 1.064 57 V CB -1.276 30.632 31.823 0.141 0.000 0.675 57 V HN 0.587 nan 8.190 nan 0.000 0.461 58 G N -0.406 108.319 108.800 -0.125 0.000 2.402 58 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.216 58 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.216 58 G C 1.763 176.549 174.900 -0.190 0.000 1.162 58 G CA 0.943 45.967 45.100 -0.127 0.000 0.777 58 G HN 0.587 nan 8.290 nan 0.000 0.539 59 A N 1.207 123.821 122.820 -0.343 0.000 1.898 59 A HA 0.298 4.610 4.320 -0.013 0.000 0.216 59 A C 2.808 179.920 177.584 -0.786 0.000 1.181 59 A CA 2.175 53.897 52.037 -0.524 0.000 0.620 59 A CB -0.773 17.744 19.000 -0.804 0.000 0.819 59 A HN 0.742 nan 8.150 nan 0.000 0.442 60 A N -0.561 121.609 122.820 -1.083 0.000 1.902 60 A HA -0.062 4.250 4.320 -0.013 0.000 0.217 60 A C 2.429 179.594 177.584 -0.698 0.000 1.181 60 A CA 2.058 53.569 52.037 -0.875 0.000 0.623 60 A CB -0.801 17.815 19.000 -0.640 0.000 0.818 60 A HN 0.448 nan 8.150 nan 0.000 0.443 61 S N -0.995 114.426 115.700 -0.465 0.000 2.383 61 S HA -0.088 4.374 4.470 -0.013 0.000 0.227 61 S C 1.652 176.138 174.600 -0.189 0.000 1.026 61 S CA 1.218 59.198 58.200 -0.366 0.000 0.981 61 S CB -0.467 62.716 63.200 -0.029 0.000 0.818 61 S HN 0.615 nan 8.310 nan 0.000 0.472 62 F N 3.051 122.827 119.950 -0.291 0.000 2.069 62 F HA -0.095 4.427 4.527 -0.008 0.000 0.298 62 F C 2.387 178.063 175.800 -0.208 0.000 1.113 62 F CA 0.864 58.737 58.000 -0.211 0.000 1.214 62 F CB -1.238 37.651 39.000 -0.186 0.000 0.978 62 F HN 0.176 nan 8.300 nan 0.000 0.474 63 A N 0.467 123.088 122.820 -0.333 0.000 1.908 63 A HA -0.103 4.209 4.320 -0.013 0.000 0.218 63 A C 2.488 179.915 177.584 -0.261 0.000 1.181 63 A CA 2.381 54.209 52.037 -0.348 0.000 0.627 63 A CB -1.599 17.270 19.000 -0.220 0.000 0.818 63 A HN 0.534 nan 8.150 nan 0.000 0.445 64 A N -0.513 122.119 122.820 -0.315 0.000 1.898 64 A HA 0.024 4.336 4.320 -0.013 0.000 0.216 64 A C 2.160 179.665 177.584 -0.132 0.000 1.181 64 A CA 1.409 53.292 52.037 -0.255 0.000 0.620 64 A CB -0.578 18.129 19.000 -0.488 0.000 0.819 64 A HN 0.464 nan 8.150 nan 0.000 0.442 65 L N -0.845 120.312 121.223 -0.111 0.000 2.131 65 L HA -0.231 4.101 4.340 -0.013 0.000 0.210 65 L C 2.563 179.390 176.870 -0.071 0.000 1.092 65 L CA 1.074 55.888 54.840 -0.043 0.000 0.759 65 L CB -0.539 41.529 42.059 0.014 0.000 0.903 65 L HN 0.483 nan 8.230 nan 0.000 0.435 66 C N -0.679 118.535 119.300 -0.144 0.000 2.450 66 C HA -0.002 4.450 4.460 -0.013 0.000 0.279 66 C C 3.095 178.036 174.990 -0.081 0.000 1.335 66 C CA 0.437 59.331 59.018 -0.206 0.000 1.749 66 C CB -0.905 26.611 27.740 -0.374 0.000 1.963 66 C HN 0.597 nan 8.230 nan 0.000 0.501 67 A N 0.267 123.055 122.820 -0.053 0.000 1.902 67 A HA -0.147 4.165 4.320 -0.013 0.000 0.217 67 A C 2.030 179.630 177.584 0.026 0.000 1.181 67 A CA 1.638 53.682 52.037 0.011 0.000 0.623 67 A CB -0.564 18.435 19.000 -0.001 0.000 0.818 67 A HN 0.490 nan 8.150 nan 0.000 0.443 68 L N -0.711 120.516 121.223 0.006 0.000 2.072 68 L HA 0.017 4.349 4.340 -0.013 0.000 0.205 68 L C 0.787 177.668 176.870 0.018 0.000 1.079 68 L CA 1.771 56.620 54.840 0.015 0.000 0.752 68 L CB -0.545 41.520 42.059 0.011 0.000 0.906 68 L HN 0.578 nan 8.230 nan 0.000 0.436 69 N N 0.360 119.059 118.700 -0.003 0.000 2.727 69 N HA -0.191 4.541 4.740 -0.013 0.000 0.251 69 N C -1.189 174.325 175.510 0.006 0.000 1.040 69 N CA 0.564 53.607 53.050 -0.012 0.000 0.712 69 N CB -0.844 37.664 38.487 0.035 0.000 0.912 69 N HN 0.280 nan 8.380 nan 0.000 0.545 70 K N 0.945 121.347 120.400 0.003 0.000 2.324 70 K HA 0.259 4.571 4.320 -0.013 0.000 0.253 70 K C 0.187 176.799 176.600 0.019 0.000 0.932 70 K CA -0.729 55.565 56.287 0.012 0.000 0.799 70 K CB 1.717 34.221 32.500 0.007 0.000 1.154 70 K HN 0.311 nan 8.250 nan 0.000 0.425 71 K N 2.158 122.573 120.400 0.025 0.000 2.414 71 K HA -0.044 4.268 4.320 -0.013 0.000 0.272 71 K C -0.122 176.514 176.600 0.060 0.000 0.993 71 K CA 0.379 56.687 56.287 0.036 0.000 0.964 71 K CB 0.227 32.748 32.500 0.034 0.000 0.925 71 K HN 0.547 nan 8.250 nan 0.000 0.487 72 N N 1.109 119.857 118.700 0.080 0.000 2.754 72 N HA -0.174 4.558 4.740 -0.013 0.000 0.248 72 N C -1.170 174.456 175.510 0.194 0.000 1.093 72 N CA 1.342 54.479 53.050 0.145 0.000 0.699 72 N CB -1.734 36.861 38.487 0.181 0.000 1.016 72 N HN 0.687 nan 8.380 nan 0.000 0.552 73 S N -0.669 115.103 115.700 0.119 0.000 2.651 73 S HA 0.879 5.341 4.470 -0.013 0.000 0.291 73 S C 0.098 174.777 174.600 0.133 0.000 1.141 73 S CA -0.796 57.465 58.200 0.102 0.000 1.027 73 S CB 2.644 65.869 63.200 0.041 0.000 1.043 73 S HN 0.245 nan 8.310 nan 0.000 0.530 74 L N 1.198 122.505 121.223 0.140 0.000 2.482 74 L HA 0.481 4.813 4.340 -0.013 0.000 0.263 74 L C -0.969 175.971 176.870 0.117 0.000 0.957 74 L CA -0.834 54.091 54.840 0.142 0.000 0.836 74 L CB 1.894 44.081 42.059 0.214 0.000 1.324 74 L HN 0.673 nan 8.230 nan 0.000 0.406 75 I N 1.613 122.251 120.570 0.113 0.000 2.517 75 I HA 0.003 4.165 4.170 -0.013 0.000 0.285 75 I C 1.170 177.353 176.117 0.111 0.000 1.106 75 I CA 0.398 61.778 61.300 0.134 0.000 1.402 75 I CB 1.388 39.496 38.000 0.180 0.000 1.399 75 I HN 0.802 nan 8.210 nan 0.000 0.535 76 S N 2.797 118.555 115.700 0.096 0.000 2.497 76 S HA 0.172 4.634 4.470 -0.013 0.000 0.218 76 S C 0.505 175.131 174.600 0.043 0.000 1.023 76 S CA 0.084 58.328 58.200 0.074 0.000 0.913 76 S CB 0.239 63.482 63.200 0.071 0.000 0.800 76 S HN 0.716 nan 8.310 nan 0.000 0.505 77 S N 0.942 116.662 115.700 0.033 0.000 2.567 77 S HA 0.723 5.185 4.470 -0.013 0.000 0.270 77 S C -1.060 173.491 174.600 -0.082 0.000 1.152 77 S CA -1.062 57.127 58.200 -0.018 0.000 0.835 77 S CB 1.395 64.582 63.200 -0.023 0.000 1.115 77 S HN 0.701 nan 8.310 nan 0.000 0.459 78 M N 0.515 120.019 119.600 -0.160 0.000 2.520 78 M HA 0.685 5.157 4.480 -0.013 0.000 0.280 78 M C -1.908 174.231 176.300 -0.268 0.000 1.232 78 M CA -0.779 54.310 55.300 -0.352 0.000 0.892 78 M CB 2.317 34.532 32.600 -0.642 0.000 1.728 78 M HN 0.603 nan 8.290 nan 0.000 0.475 79 K N 2.677 122.901 120.400 -0.293 0.000 2.502 79 K HA 0.670 4.982 4.320 -0.013 0.000 0.254 79 K C -2.339 174.113 176.600 -0.248 0.000 0.947 79 K CA -0.429 55.735 56.287 -0.206 0.000 0.834 79 K CB 2.105 34.523 32.500 -0.136 0.000 1.112 79 K HN 0.807 nan 8.250 nan 0.000 0.427 80 V N 4.228 124.007 119.914 -0.224 0.000 2.789 80 V HA 0.575 4.687 4.120 -0.013 0.000 0.311 80 V C -1.583 174.368 176.094 -0.239 0.000 1.073 80 V CA -0.785 61.346 62.300 -0.283 0.000 0.921 80 V CB 2.055 33.756 31.823 -0.204 0.000 1.009 80 V HN 0.763 nan 8.190 nan 0.000 0.426 81 N N 6.000 124.507 118.700 -0.322 0.000 2.392 81 N HA 0.517 5.249 4.740 -0.013 0.000 0.283 81 N C -1.004 174.360 175.510 -0.244 0.000 1.003 81 N CA -0.269 52.651 53.050 -0.217 0.000 0.892 81 N CB 2.122 40.515 38.487 -0.156 0.000 1.193 81 N HN 0.672 nan 8.380 nan 0.000 0.487 82 L N 3.094 124.270 121.223 -0.079 0.000 2.255 82 L HA 0.345 4.677 4.340 -0.013 0.000 0.289 82 L C 1.354 178.243 176.870 0.032 0.000 1.046 82 L CA -0.311 54.552 54.840 0.040 0.000 0.816 82 L CB 0.868 42.989 42.059 0.104 0.000 1.197 82 L HN 0.400 nan 8.230 nan 0.000 0.427 83 L N 3.015 124.265 121.223 0.045 0.000 2.446 83 L HA 0.328 4.660 4.340 -0.013 0.000 0.219 83 L C 0.832 177.731 176.870 0.049 0.000 1.116 83 L CA 0.255 55.114 54.840 0.032 0.000 0.844 83 L CB 0.053 42.129 42.059 0.029 0.000 0.970 83 L HN 0.714 nan 8.230 nan 0.000 0.457 84 A N -0.666 122.196 122.820 0.069 0.000 2.594 84 A HA 0.684 4.996 4.320 -0.013 0.000 0.295 84 A C -2.659 174.960 177.584 0.059 0.000 1.071 84 A CA -1.056 51.016 52.037 0.060 0.000 0.685 84 A CB 0.622 19.663 19.000 0.068 0.000 1.285 84 A HN -0.198 nan 8.150 nan 0.000 0.405 85 P HA 0.387 nan 4.420 nan 0.000 0.265 85 P C -0.852 176.449 177.300 0.000 0.000 1.193 85 P CA 0.431 63.548 63.100 0.030 0.000 0.765 85 P CB 0.236 31.947 31.700 0.018 0.000 0.823 86 I N 2.376 122.943 120.570 -0.005 0.000 2.412 86 I HA 0.246 4.408 4.170 -0.013 0.000 0.296 86 I C 0.854 176.916 176.117 -0.092 0.000 0.987 86 I CA -0.452 60.805 61.300 -0.072 0.000 1.180 86 I CB 1.287 39.270 38.000 -0.029 0.000 1.340 86 I HN 0.283 nan 8.210 nan 0.000 0.455 87 E N 4.564 124.664 120.200 -0.167 0.000 2.249 87 E HA 0.425 4.767 4.350 -0.013 0.000 0.263 87 E C -0.789 175.715 176.600 -0.159 0.000 0.950 87 E CA -1.249 55.068 56.400 -0.138 0.000 0.827 87 E CB 2.284 31.909 29.700 -0.125 0.000 1.220 87 E HN 0.287 nan 8.360 nan 0.000 0.411 88 I N 1.948 122.442 120.570 -0.126 0.000 2.845 88 I HA -0.164 3.998 4.170 -0.013 0.000 0.296 88 I C 0.312 176.353 176.117 -0.127 0.000 1.216 88 I CA 0.800 62.020 61.300 -0.133 0.000 1.438 88 I CB -0.201 37.733 38.000 -0.109 0.000 1.342 88 I HN 0.531 nan 8.210 nan 0.000 0.577 89 K N 3.739 124.061 120.400 -0.129 0.000 3.010 89 K HA -0.276 4.036 4.320 -0.013 0.000 0.255 89 K C -0.378 176.166 176.600 -0.093 0.000 0.929 89 K CA 0.686 56.914 56.287 -0.099 0.000 0.687 89 K CB -1.181 31.280 32.500 -0.065 0.000 1.304 89 K HN 0.618 nan 8.250 nan 0.000 0.479 90 Q N 1.055 120.728 119.800 -0.211 0.000 2.295 90 Q HA 0.106 4.438 4.340 -0.013 0.000 0.259 90 Q C -0.441 175.458 176.000 -0.168 0.000 0.976 90 Q CA -0.037 55.543 55.803 -0.372 0.000 0.923 90 Q CB 0.827 28.940 28.738 -1.041 0.000 1.185 90 Q HN 0.193 nan 8.270 nan 0.000 0.410 91 E N 2.955 123.199 120.200 0.074 0.000 2.223 91 E HA 0.174 4.516 4.350 -0.013 0.000 0.282 91 E C -0.466 176.165 176.600 0.052 0.000 1.046 91 E CA -0.266 56.144 56.400 0.017 0.000 0.857 91 E CB 0.780 30.503 29.700 0.039 0.000 1.055 91 E HN 0.359 nan 8.360 nan 0.000 0.409 92 I N 3.796 124.308 120.570 -0.097 0.000 2.339 92 I HA 0.188 4.350 4.170 -0.013 0.000 0.290 92 I C -0.395 175.552 176.117 -0.284 0.000 0.994 92 I CA -0.748 60.469 61.300 -0.139 0.000 1.191 92 I CB 0.019 37.883 38.000 -0.226 0.000 1.343 92 I HN 0.452 nan 8.210 nan 0.000 0.458 93 Y N 5.842 126.066 120.300 -0.128 0.000 2.327 93 Y HA 0.385 4.927 4.550 -0.013 0.000 0.336 93 Y C -0.178 175.598 175.900 -0.206 0.000 1.035 93 Y CA -0.109 57.953 58.100 -0.063 0.000 1.165 93 Y CB 0.971 39.420 38.460 -0.018 0.000 1.181 93 Y HN 0.312 nan 8.280 nan 0.000 0.494 94 F N 2.523 122.520 119.950 0.077 0.000 2.411 94 F HA 0.391 4.912 4.527 -0.010 0.000 0.352 94 F C -0.329 175.493 175.800 0.036 0.000 1.123 94 F CA -0.786 57.229 58.000 0.025 0.000 1.044 94 F CB 0.970 39.908 39.000 -0.103 0.000 1.135 94 F HN 0.438 nan 8.300 nan 0.000 0.461 95 N N 2.351 121.174 118.700 0.206 0.000 2.446 95 N HA 0.660 5.392 4.740 -0.013 0.000 0.265 95 N C -1.045 174.538 175.510 0.121 0.000 0.975 95 N CA -0.560 52.570 53.050 0.133 0.000 0.928 95 N CB 1.624 40.170 38.487 0.099 0.000 1.160 95 N HN 0.629 nan 8.380 nan 0.000 0.495 96 A N 1.964 124.828 122.820 0.073 0.000 2.324 96 A HA 0.794 5.106 4.320 -0.013 0.000 0.330 96 A C -0.469 177.146 177.584 0.051 0.000 1.165 96 A CA -0.381 51.687 52.037 0.052 0.000 0.813 96 A CB 0.884 19.870 19.000 -0.024 0.000 1.197 96 A HN 0.485 nan 8.150 nan 0.000 0.484 97 T N 2.415 117.008 114.554 0.065 0.000 2.991 97 T HA 0.386 4.728 4.350 -0.013 0.000 0.303 97 T C -0.207 174.530 174.700 0.063 0.000 1.015 97 T CA -0.246 61.888 62.100 0.056 0.000 1.007 97 T CB 0.802 69.703 68.868 0.056 0.000 1.034 97 T HN 0.509 nan 8.240 nan 0.000 0.446 98 I N 3.316 123.916 120.570 0.049 0.000 2.662 98 I HA 0.030 4.192 4.170 -0.013 0.000 0.285 98 I C 1.868 178.019 176.117 0.057 0.000 1.161 98 I CA 0.318 61.650 61.300 0.053 0.000 1.415 98 I CB 0.709 38.727 38.000 0.031 0.000 1.385 98 I HN 0.872 nan 8.210 nan 0.000 0.552 99 T N 1.569 116.173 114.554 0.084 0.000 3.023 99 T HA 0.068 4.410 4.350 -0.013 0.000 0.249 99 T C 0.490 175.264 174.700 0.124 0.000 1.050 99 T CA 0.278 62.432 62.100 0.090 0.000 1.088 99 T CB 0.202 69.129 68.868 0.100 0.000 0.946 99 T HN 0.612 nan 8.240 nan 0.000 0.480 100 H N -0.090 118.997 119.070 0.029 0.000 2.974 100 H HA 0.568 5.115 4.556 -0.014 0.000 0.366 100 H C -1.879 173.459 175.328 0.015 0.000 1.155 100 H CA -0.114 55.946 56.048 0.019 0.000 1.186 100 H CB 2.372 32.144 29.762 0.017 0.000 1.799 100 H HN 0.199 nan 8.280 nan 0.000 0.541 101 T N 1.660 116.046 114.554 -0.280 0.000 3.012 101 T HA 0.245 4.587 4.350 -0.013 0.000 0.330 101 T C -0.240 174.394 174.700 -0.111 0.000 1.321 101 T CA -0.050 62.021 62.100 -0.048 0.000 1.067 101 T CB 0.712 69.559 68.868 -0.035 0.000 1.235 101 T HN 0.577 nan 8.240 nan 0.000 0.479 102 S N 2.225 117.945 115.700 0.033 0.000 2.754 102 S HA 0.418 4.880 4.470 -0.013 0.000 0.247 102 S C 1.143 175.743 174.600 0.000 0.000 1.031 102 S CA 0.511 58.726 58.200 0.025 0.000 1.014 102 S CB -0.146 63.106 63.200 0.087 0.000 0.918 102 S HN 0.958 nan 8.310 nan 0.000 0.519 103 S N 1.765 117.458 115.700 -0.012 0.000 1.476 103 S HA -0.326 4.136 4.470 -0.013 0.000 0.242 103 S C 1.308 175.880 174.600 -0.047 0.000 0.711 103 S CA 2.053 60.238 58.200 -0.024 0.000 1.268 103 S CB -1.437 61.750 63.200 -0.021 0.000 1.523 103 S HN 0.692 nan 8.310 nan 0.000 0.510 104 K N 1.844 122.212 120.400 -0.053 0.000 2.057 104 K HA 0.129 4.441 4.320 -0.013 0.000 0.206 104 K C 0.880 177.408 176.600 -0.120 0.000 1.050 104 K CA 1.340 57.561 56.287 -0.110 0.000 0.935 104 K CB 0.060 32.509 32.500 -0.084 0.000 0.715 104 K HN 0.520 nan 8.250 nan 0.000 0.439 105 K N 0.475 120.848 120.400 -0.045 0.000 2.371 105 K HA 0.377 4.689 4.320 -0.013 0.000 0.251 105 K C -1.289 175.338 176.600 0.045 0.000 0.934 105 K CA -0.511 55.763 56.287 -0.021 0.000 0.798 105 K CB 1.896 34.390 32.500 -0.010 0.000 1.204 105 K HN -0.002 nan 8.250 nan 0.000 0.427 106 S N 0.968 116.698 115.700 0.050 0.000 2.546 106 S HA 0.431 4.893 4.470 -0.013 0.000 0.274 106 S C -1.382 173.279 174.600 0.103 0.000 1.121 106 S CA -0.730 57.527 58.200 0.094 0.000 0.887 106 S CB 2.105 65.340 63.200 0.058 0.000 1.094 106 S HN 0.599 nan 8.310 nan 0.000 0.474 107 T N 2.903 117.538 114.554 0.136 0.000 2.797 107 T HA 0.575 4.917 4.350 -0.013 0.000 0.279 107 T C -0.743 174.040 174.700 0.139 0.000 0.991 107 T CA -0.499 61.678 62.100 0.129 0.000 0.979 107 T CB 0.448 69.382 68.868 0.111 0.000 0.943 107 T HN 0.336 nan 8.240 nan 0.000 0.444 108 I N 2.761 123.434 120.570 0.171 0.000 2.436 108 I HA 0.469 4.631 4.170 -0.013 0.000 0.289 108 I C 0.158 176.413 176.117 0.229 0.000 1.010 108 I CA -1.057 60.341 61.300 0.163 0.000 1.098 108 I CB 1.716 39.791 38.000 0.126 0.000 1.266 108 I HN 0.495 nan 8.210 nan 0.000 0.434 109 R N 4.660 125.269 120.500 0.182 0.000 2.297 109 R HA 0.669 5.001 4.340 -0.013 0.000 0.308 109 R C -1.368 175.070 176.300 0.229 0.000 1.029 109 R CA -0.204 56.023 56.100 0.211 0.000 0.929 109 R CB 1.043 31.428 30.300 0.142 0.000 1.046 109 R HN 0.443 nan 8.270 nan 0.000 0.461 110 V N 4.368 124.488 119.914 0.344 0.000 2.588 110 V HA 0.399 4.511 4.120 -0.013 0.000 0.304 110 V C -0.664 175.705 176.094 0.458 0.000 1.042 110 V CA -0.776 61.741 62.300 0.361 0.000 0.877 110 V CB 1.873 33.927 31.823 0.386 0.000 0.996 110 V HN 0.830 nan 8.190 nan 0.000 0.425 111 E N 2.535 122.946 120.200 0.352 0.000 2.222 111 E HA 0.653 4.995 4.350 -0.013 0.000 0.267 111 E C -0.211 176.537 176.600 0.247 0.000 0.884 111 E CA -0.662 55.933 56.400 0.325 0.000 0.764 111 E CB 2.746 32.549 29.700 0.172 0.000 1.169 111 E HN 0.821 nan 8.360 nan 0.000 0.413 112 G N 2.191 111.112 108.800 0.202 0.000 2.415 112 G HA2 0.469 4.421 3.960 -0.013 0.000 0.327 112 G HA3 0.469 4.421 3.960 -0.013 0.000 0.327 112 G C -0.632 174.186 174.900 -0.136 0.000 1.182 112 G CA -0.338 44.561 45.100 -0.335 0.000 0.924 112 G HN 0.405 nan 8.290 nan 0.000 0.470 113 E N 0.532 120.654 120.200 -0.129 0.000 2.317 113 E HA 0.419 4.761 4.350 -0.013 0.000 0.270 113 E C -1.755 174.926 176.600 0.135 0.000 0.885 113 E CA -0.741 55.676 56.400 0.028 0.000 0.760 113 E CB 3.071 32.795 29.700 0.039 0.000 1.227 113 E HN 0.434 nan 8.360 nan 0.000 0.434 114 F N 4.338 124.283 119.950 -0.008 0.000 2.445 114 F HA 0.230 4.749 4.527 -0.014 0.000 0.348 114 F C -0.086 175.729 175.800 0.025 0.000 1.125 114 F CA -0.919 57.092 58.000 0.019 0.000 0.983 114 F CB 0.749 39.750 39.000 0.002 0.000 1.198 114 F HN 0.438 nan 8.300 nan 0.000 0.436 115 M N 6.053 125.479 119.600 -0.290 0.000 2.461 115 M HA -0.280 4.192 4.480 -0.013 0.000 0.203 115 M C 0.423 176.612 176.300 -0.184 0.000 0.428 115 M CA 1.171 56.265 55.300 -0.342 0.000 0.509 115 M CB -2.155 30.070 32.600 -0.624 0.000 1.851 115 M HN 0.889 nan 8.290 nan 0.000 0.834 116 E N -3.059 117.083 120.200 -0.095 0.000 4.028 116 E HA -0.209 4.133 4.350 -0.013 0.000 0.343 116 E C 0.030 176.608 176.600 -0.038 0.000 0.700 116 E CA 1.333 57.693 56.400 -0.067 0.000 1.288 116 E CB -1.614 28.036 29.700 -0.083 0.000 1.677 116 E HN 0.743 nan 8.360 nan 0.000 0.424 117 I N 1.575 122.127 120.570 -0.029 0.000 2.385 117 I HA 0.191 4.353 4.170 -0.013 0.000 0.294 117 I C 0.820 176.967 176.117 0.051 0.000 0.988 117 I CA -0.479 60.825 61.300 0.008 0.000 1.265 117 I CB 1.231 39.237 38.000 0.010 0.000 1.388 117 I HN -0.150 nan 8.210 nan 0.000 0.480 118 K N 5.204 125.632 120.400 0.045 0.000 2.383 118 K HA 0.171 4.483 4.320 -0.013 0.000 0.286 118 K C 0.627 177.274 176.600 0.078 0.000 1.051 118 K CA -0.123 56.199 56.287 0.059 0.000 0.974 118 K CB 0.798 33.326 32.500 0.047 0.000 0.968 118 K HN 0.645 nan 8.250 nan 0.000 0.475 119 V N 2.271 122.245 119.914 0.100 0.000 3.528 119 V HA 0.388 4.500 4.120 -0.013 0.000 0.294 119 V C -0.318 175.891 176.094 0.193 0.000 1.404 119 V CA -0.311 62.061 62.300 0.121 0.000 1.065 119 V CB -0.466 31.426 31.823 0.116 0.000 0.904 119 V HN 0.622 nan 8.190 nan 0.000 0.435 120 F N 1.908 121.875 119.950 0.028 0.000 2.615 120 F HA 0.712 5.232 4.527 -0.011 0.000 0.312 120 F C -1.304 174.562 175.800 0.109 0.000 1.119 120 F CA -0.534 57.523 58.000 0.094 0.000 0.979 120 F CB 1.851 40.949 39.000 0.163 0.000 1.266 120 F HN 0.356 nan 8.300 nan 0.000 0.444 121 E N 4.157 124.025 120.200 -0.553 0.000 2.308 121 E HA 0.790 5.131 4.350 -0.013 0.000 0.275 121 E C -1.319 174.973 176.600 -0.513 0.000 0.890 121 E CA -1.350 54.874 56.400 -0.294 0.000 0.754 121 E CB 2.391 32.035 29.700 -0.093 0.000 1.207 121 E HN 0.941 nan 8.360 nan 0.000 0.426 122 G N 1.501 110.246 108.800 -0.091 0.000 2.698 122 G HA2 0.403 4.355 3.960 -0.013 0.000 0.293 122 G HA3 0.403 4.355 3.960 -0.013 0.000 0.293 122 G C -1.731 173.262 174.900 0.155 0.000 1.437 122 G CA -0.725 44.346 45.100 -0.047 0.000 0.852 122 G HN 0.439 nan 8.290 nan 0.000 0.499 123 D N 0.037 120.424 120.400 -0.021 0.000 2.192 123 D HA 0.576 5.208 4.640 -0.013 0.000 0.246 123 D C -0.925 175.307 176.300 -0.115 0.000 1.042 123 D CA 0.180 54.221 54.000 0.068 0.000 0.847 123 D CB 1.838 42.648 40.800 0.016 0.000 1.186 123 D HN 0.135 nan 8.370 nan 0.000 0.461 124 F N 0.821 120.812 119.950 0.068 0.000 2.467 124 F HA 0.216 4.736 4.527 -0.012 0.000 0.336 124 F C 0.823 176.649 175.800 0.044 0.000 1.123 124 F CA -0.898 57.139 58.000 0.061 0.000 0.964 124 F CB 1.893 40.937 39.000 0.074 0.000 1.136 124 F HN 0.106 nan 8.300 nan 0.000 0.447 125 E N 4.764 125.049 120.200 0.142 0.000 2.174 125 E HA 0.537 4.879 4.350 -0.013 0.000 0.282 125 E C -1.242 175.424 176.600 0.109 0.000 0.992 125 E CA -0.357 56.101 56.400 0.097 0.000 0.803 125 E CB 1.014 30.737 29.700 0.038 0.000 1.090 125 E HN 0.598 nan 8.360 nan 0.000 0.396 126 I N 5.547 126.166 120.570 0.082 0.000 2.498 126 I HA 0.284 4.446 4.170 -0.013 0.000 0.290 126 I C -0.527 175.585 176.117 -0.008 0.000 1.032 126 I CA -0.807 60.528 61.300 0.059 0.000 1.073 126 I CB 1.557 39.594 38.000 0.062 0.000 1.251 126 I HN 0.428 nan 8.210 nan 0.000 0.426 127 L N 6.408 127.604 121.223 -0.045 0.000 2.322 127 L HA 0.657 4.989 4.340 -0.013 0.000 0.279 127 L C -0.670 175.988 176.870 -0.353 0.000 1.036 127 L CA -0.941 53.764 54.840 -0.225 0.000 0.807 127 L CB 1.950 43.866 42.059 -0.238 0.000 1.226 127 L HN 0.263 nan 8.230 nan 0.000 0.433 128 V N 2.673 122.274 119.914 -0.520 0.000 2.588 128 V HA 0.502 4.614 4.120 -0.013 0.000 0.304 128 V C -0.499 175.211 176.094 -0.641 0.000 1.042 128 V CA -0.464 61.588 62.300 -0.414 0.000 0.877 128 V CB 1.785 33.513 31.823 -0.159 0.000 0.996 128 V HN 0.426 nan 8.190 nan 0.000 0.425 129 F N 0.000 119.960 119.950 0.017 0.000 2.286 129 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 129 F CA 0.000 58.008 58.000 0.014 0.000 1.383 129 F CB 0.000 39.007 39.000 0.012 0.000 1.145 129 F HN 0.000 nan 8.300 nan 0.000 0.574