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 1lb1_1_H DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.590 177.584 0.010 0.000 1.274 3 A CA 0.000 52.041 52.037 0.006 0.000 0.836 3 A CB 0.000 19.001 19.000 0.002 0.000 0.831 4 I N 1.130 121.707 120.570 0.013 0.000 2.474 4 I HA 0.337 4.507 4.170 0.000 0.000 0.287 4 I C 0.634 176.763 176.117 0.020 0.000 1.048 4 I CA 0.185 61.495 61.300 0.016 0.000 1.383 4 I CB 0.718 38.729 38.000 0.017 0.000 1.412 4 I HN 0.647 nan 8.210 nan 0.000 0.531 5 R N 5.432 125.945 120.500 0.022 0.000 2.387 5 R HA 0.499 4.839 4.340 0.000 0.000 0.314 5 R C -0.651 175.670 176.300 0.036 0.000 0.958 5 R CA -0.850 55.269 56.100 0.032 0.000 0.846 5 R CB 1.879 32.199 30.300 0.033 0.000 1.147 5 R HN 0.399 nan 8.270 nan 0.000 0.447 6 K N 2.208 122.637 120.400 0.049 0.000 2.422 6 K HA 0.299 4.619 4.320 0.000 0.000 0.251 6 K C -0.982 175.663 176.600 0.075 0.000 0.933 6 K CA -0.821 55.492 56.287 0.044 0.000 0.798 6 K CB 2.678 35.196 32.500 0.030 0.000 1.238 6 K HN 0.373 nan 8.250 nan 0.000 0.428 7 K N 3.144 123.570 120.400 0.044 0.000 2.240 7 K HA 0.376 4.696 4.320 0.000 0.000 0.271 7 K C -0.967 175.639 176.600 0.011 0.000 1.018 7 K CA -0.530 55.782 56.287 0.042 0.000 0.874 7 K CB 0.848 33.292 32.500 -0.093 0.000 1.098 7 K HN 0.560 nan 8.250 nan 0.000 0.458 8 L N 5.378 126.668 121.223 0.111 0.000 2.313 8 L HA 0.464 4.804 4.340 0.000 0.000 0.283 8 L C -1.448 175.506 176.870 0.140 0.000 1.013 8 L CA -0.847 54.058 54.840 0.109 0.000 0.816 8 L CB 1.598 43.767 42.059 0.185 0.000 1.236 8 L HN 0.386 nan 8.230 nan 0.000 0.419 9 V N 6.677 126.627 119.914 0.061 0.000 2.409 9 V HA 0.369 4.489 4.120 0.000 0.000 0.291 9 V C -0.002 176.146 176.094 0.090 0.000 1.020 9 V CA -0.489 61.873 62.300 0.105 0.000 0.848 9 V CB 1.757 33.618 31.823 0.063 0.000 0.990 9 V HN 0.657 nan 8.190 nan 0.000 0.430 10 I N 7.160 127.792 120.570 0.103 0.000 2.315 10 I HA 0.618 4.788 4.170 0.000 0.000 0.291 10 I C -0.127 175.963 176.117 -0.046 0.000 1.006 10 I CA -0.211 61.098 61.300 0.014 0.000 1.265 10 I CB 1.094 39.105 38.000 0.019 0.000 1.387 10 I HN 0.598 nan 8.210 nan 0.000 0.475 11 V N 4.534 124.364 119.914 -0.141 0.000 3.166 11 V HA 1.118 5.238 4.120 0.000 0.000 0.317 11 V C -0.013 175.703 176.094 -0.631 0.000 1.136 11 V CA 0.100 62.189 62.300 -0.352 0.000 1.035 11 V CB 1.131 32.791 31.823 -0.271 0.000 1.110 11 V HN 1.111 nan 8.190 nan 0.000 0.450 12 G N 0.416 108.420 108.800 -1.326 0.000 2.340 12 G HA2 0.189 4.149 3.960 0.000 0.000 0.527 12 G HA3 0.189 4.149 3.960 0.000 0.000 0.527 12 G C -1.461 173.091 174.900 -0.581 0.000 1.381 12 G CA -0.501 43.840 45.100 -1.265 0.000 1.001 12 G HN 1.004 nan 8.290 nan 0.000 0.626 13 D N 0.014 120.470 120.400 0.093 0.000 2.478 13 D HA 0.440 5.080 4.640 0.000 0.000 0.234 13 D C 1.307 177.682 176.300 0.126 0.000 1.154 13 D CA 1.404 55.593 54.000 0.314 0.000 0.874 13 D CB 0.655 41.645 40.800 0.318 0.000 1.198 13 D HN 0.821 nan 8.370 nan 0.000 0.455 14 G N -0.145 108.741 108.800 0.143 0.000 2.569 14 G HA2 0.402 4.362 3.960 0.000 0.000 0.249 14 G HA3 0.402 4.362 3.960 0.000 0.000 0.249 14 G C 0.451 175.393 174.900 0.069 0.000 1.216 14 G CA 0.043 45.194 45.100 0.085 0.000 0.845 14 G HN 0.915 nan 8.290 nan 0.000 0.568 15 A N -1.178 121.670 122.820 0.047 0.000 2.872 15 A HA -0.235 4.085 4.320 0.000 0.000 0.273 15 A C 1.567 179.170 177.584 0.032 0.000 1.442 15 A CA 1.695 53.756 52.037 0.039 0.000 0.801 15 A CB -2.111 16.918 19.000 0.048 0.000 1.031 15 A HN 2.340 nan 8.150 nan 0.000 0.582 16 C N -3.334 115.977 119.300 0.018 0.000 3.104 16 C HA 0.642 5.102 4.460 0.000 0.000 0.284 16 C C 1.989 176.953 174.990 -0.043 0.000 1.326 16 C CA 0.666 59.684 59.018 -0.000 0.000 1.725 16 C CB -0.461 27.292 27.740 0.021 0.000 2.156 16 C HN 2.602 nan 8.230 nan 0.000 0.638 17 G N 1.636 110.419 108.800 -0.029 0.000 2.176 17 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 17 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 17 G C 0.942 175.814 174.900 -0.047 0.000 0.986 17 G CA 0.498 45.575 45.100 -0.037 0.000 0.643 17 G HN 0.556 nan 8.290 nan 0.000 0.522 18 K N -0.082 120.285 120.400 -0.055 0.000 2.015 18 K HA -0.187 4.133 4.320 0.000 0.000 0.220 18 K C 2.479 179.034 176.600 -0.076 0.000 1.055 18 K CA 2.232 58.480 56.287 -0.065 0.000 0.951 18 K CB -0.767 31.694 32.500 -0.066 0.000 0.725 18 K HN 0.387 nan 8.250 nan 0.000 0.449 19 T N 1.062 115.577 114.554 -0.064 0.000 2.759 19 T HA -0.196 4.154 4.350 0.000 0.000 0.269 19 T C 2.139 176.765 174.700 -0.122 0.000 1.042 19 T CA 1.289 63.330 62.100 -0.099 0.000 1.140 19 T CB -0.565 68.293 68.868 -0.017 0.000 0.864 19 T HN 0.376 nan 8.240 nan 0.000 0.455 20 C N 0.924 120.192 119.300 -0.053 0.000 2.446 20 C HA 0.074 4.534 4.460 0.000 0.000 0.277 20 C C 2.554 177.548 174.990 0.008 0.000 1.275 20 C CA 0.323 59.337 59.018 -0.005 0.000 1.727 20 C CB -1.394 26.381 27.740 0.057 0.000 2.010 20 C HN 0.511 nan 8.230 nan 0.000 0.486 21 L N 0.869 122.092 121.223 -0.001 0.000 2.012 21 L HA -0.078 4.262 4.340 0.000 0.000 0.210 21 L C 2.263 179.190 176.870 0.095 0.000 1.073 21 L CA 2.021 56.902 54.840 0.068 0.000 0.748 21 L CB -0.893 41.195 42.059 0.048 0.000 0.891 21 L HN 0.350 nan 8.230 nan 0.000 0.431 22 L N -1.086 120.078 121.223 -0.100 0.000 2.046 22 L HA -0.236 4.105 4.340 0.000 0.000 0.208 22 L C 2.547 179.186 176.870 -0.384 0.000 1.077 22 L CA 0.882 55.484 54.840 -0.396 0.000 0.747 22 L CB -0.646 40.737 42.059 -1.126 0.000 0.896 22 L HN 0.283 nan 8.230 nan 0.000 0.432 23 I N -0.438 119.969 120.570 -0.272 0.000 2.127 23 I HA -0.247 3.923 4.170 0.000 0.000 0.241 23 I C 2.615 178.722 176.117 -0.017 0.000 1.075 23 I CA 1.425 62.689 61.300 -0.061 0.000 1.334 23 I CB -0.930 37.056 38.000 -0.024 0.000 1.040 23 I HN 0.075 nan 8.210 nan 0.000 0.405 24 V N 1.045 120.984 119.914 0.042 0.000 2.287 24 V HA -0.308 3.812 4.120 0.000 0.000 0.248 24 V C 2.389 178.540 176.094 0.094 0.000 1.053 24 V CA 2.011 64.369 62.300 0.097 0.000 1.027 24 V CB -0.860 31.059 31.823 0.161 0.000 0.646 24 V HN 0.310 nan 8.190 nan 0.000 0.447 25 F N 2.318 122.229 119.950 -0.064 0.000 2.051 25 F HA -0.207 4.320 4.527 0.000 0.000 0.296 25 F C 2.776 178.485 175.800 -0.152 0.000 1.122 25 F CA 1.917 59.828 58.000 -0.148 0.000 1.201 25 F CB -0.846 37.840 39.000 -0.524 0.000 0.978 25 F HN 0.232 nan 8.300 nan 0.000 0.472 26 S N -0.539 114.895 115.700 -0.443 0.000 2.419 26 S HA -0.174 4.296 4.470 0.000 0.000 0.233 26 S C 1.757 176.165 174.600 -0.320 0.000 1.016 26 S CA 1.366 59.297 58.200 -0.449 0.000 0.974 26 S CB -0.571 62.487 63.200 -0.236 0.000 0.786 26 S HN 0.580 nan 8.310 nan 0.000 0.492 27 K N 0.198 120.473 120.400 -0.210 0.000 2.373 27 K HA 0.139 4.459 4.320 0.000 0.000 0.200 27 K C -0.174 176.372 176.600 -0.090 0.000 1.054 27 K CA 0.513 56.715 56.287 -0.142 0.000 1.065 27 K CB 0.218 32.653 32.500 -0.109 0.000 0.886 27 K HN 0.311 nan 8.250 nan 0.000 0.546 28 D N 2.747 123.100 120.400 -0.078 0.000 2.689 28 D HA -0.196 4.444 4.640 0.000 0.000 0.237 28 D C -1.114 175.197 176.300 0.019 0.000 1.148 28 D CA 1.247 55.238 54.000 -0.014 0.000 0.656 28 D CB -0.872 39.911 40.800 -0.030 0.000 1.050 28 D HN 0.502 nan 8.370 nan 0.000 0.426 29 Q N -0.540 119.282 119.800 0.037 0.000 2.507 29 Q HA 0.234 4.574 4.340 0.000 0.000 0.242 29 Q C -1.167 174.889 176.000 0.094 0.000 0.911 29 Q CA -1.061 54.779 55.803 0.062 0.000 1.019 29 Q CB -0.006 28.743 28.738 0.019 0.000 1.523 29 Q HN 0.107 nan 8.270 nan 0.000 0.459 30 F N 4.144 124.089 119.950 -0.009 0.000 2.504 30 F HA 0.472 4.999 4.527 0.000 0.000 0.369 30 F C -2.142 173.648 175.800 -0.015 0.000 1.082 30 F CA -1.680 56.312 58.000 -0.013 0.000 1.216 30 F CB 0.699 39.695 39.000 -0.007 0.000 1.108 30 F HN 0.457 nan 8.300 nan 0.000 0.554 31 P HA 0.081 nan 4.420 nan 0.000 0.268 31 P C -0.113 176.609 177.300 -0.964 0.000 1.205 31 P CA 0.118 62.822 63.100 -0.660 0.000 0.771 31 P CB 0.861 32.256 31.700 -0.509 0.000 0.858 32 E N 1.223 121.164 120.200 -0.431 0.000 2.152 32 E HA -0.062 4.288 4.350 0.000 0.000 0.195 32 E C 1.499 178.019 176.600 -0.133 0.000 0.934 32 E CA 0.408 56.657 56.400 -0.251 0.000 0.869 32 E CB 0.120 29.778 29.700 -0.070 0.000 0.842 32 E HN 0.259 nan 8.360 nan 0.000 0.472 33 V N -0.460 119.408 119.914 -0.077 0.000 2.249 33 V HA -0.029 4.091 4.120 0.000 0.000 0.239 33 V C 0.862 176.991 176.094 0.058 0.000 1.038 33 V CA 0.920 63.222 62.300 0.003 0.000 1.005 33 V CB -0.647 31.190 31.823 0.024 0.000 0.646 33 V HN 0.225 nan 8.190 nan 0.000 0.455 34 Y N 0.251 120.492 120.300 -0.099 0.000 2.364 34 Y HA 0.698 5.249 4.550 0.000 0.000 0.340 34 Y C -0.556 175.278 175.900 -0.110 0.000 0.975 34 Y CA -1.752 56.300 58.100 -0.080 0.000 1.089 34 Y CB 1.726 40.154 38.460 -0.055 0.000 1.192 34 Y HN 0.036 nan 8.280 nan 0.000 0.454 35 V N 9.367 128.925 119.914 -0.594 0.000 2.368 35 V HA 0.297 4.417 4.120 0.000 0.000 0.266 35 V C -1.990 173.599 176.094 -0.841 0.000 1.045 35 V CA -1.851 60.117 62.300 -0.553 0.000 0.899 35 V CB 0.620 32.273 31.823 -0.284 0.000 1.006 35 V HN 0.755 nan 8.190 nan 0.000 0.470 36 P HA 0.063 nan 4.420 nan 0.000 0.266 36 P C 0.781 177.939 177.300 -0.237 0.000 1.186 36 P CA 0.381 63.242 63.100 -0.397 0.000 0.767 36 P CB 0.564 32.182 31.700 -0.137 0.000 0.820 37 T N -0.117 114.377 114.554 -0.101 0.000 3.033 37 T HA 0.086 4.436 4.350 0.000 0.000 0.248 37 T C 0.620 175.345 174.700 0.042 0.000 1.040 37 T CA 0.355 62.449 62.100 -0.010 0.000 1.133 37 T CB 0.245 69.145 68.868 0.054 0.000 0.895 37 T HN 0.104 nan 8.240 nan 0.000 0.465 38 V N 2.381 122.327 119.914 0.053 0.000 2.439 38 V HA 0.501 4.621 4.120 0.000 0.000 0.282 38 V C -0.992 175.167 176.094 0.109 0.000 1.039 38 V CA -0.744 61.597 62.300 0.068 0.000 0.913 38 V CB 1.071 32.913 31.823 0.031 0.000 0.983 38 V HN 0.387 nan 8.190 nan 0.000 0.460 39 F N 3.937 123.869 119.950 -0.030 0.000 2.810 39 F HA 0.485 5.012 4.527 0.000 0.000 0.373 39 F C 0.282 176.061 175.800 -0.035 0.000 1.174 39 F CA -0.463 57.513 58.000 -0.040 0.000 1.141 39 F CB 0.890 39.875 39.000 -0.024 0.000 1.420 39 F HN 0.566 nan 8.300 nan 0.000 0.518 40 E N 2.313 122.305 120.200 -0.348 0.000 2.373 40 E HA 0.116 4.466 4.350 0.000 0.000 0.263 40 E C -0.246 176.111 176.600 -0.405 0.000 1.073 40 E CA -0.613 55.616 56.400 -0.284 0.000 0.894 40 E CB 0.390 29.953 29.700 -0.229 0.000 1.008 40 E HN 0.416 nan 8.360 nan 0.000 0.420 41 N N 1.897 120.402 118.700 -0.326 0.000 2.142 41 N HA -0.143 4.597 4.740 0.000 0.000 0.282 41 N C -1.348 174.020 175.510 -0.237 0.000 1.342 41 N CA 0.896 53.717 53.050 -0.382 0.000 0.831 41 N CB -0.202 37.871 38.487 -0.689 0.000 1.083 41 N HN 0.353 nan 8.380 nan 0.000 0.492 42 Y N 1.757 121.897 120.300 -0.267 0.000 2.462 42 Y HA 0.519 5.069 4.550 0.000 0.000 0.346 42 Y C -0.972 174.913 175.900 -0.025 0.000 0.976 42 Y CA -1.034 56.948 58.100 -0.197 0.000 1.044 42 Y CB 1.259 39.530 38.460 -0.314 0.000 1.230 42 Y HN 0.193 nan 8.280 nan 0.000 0.455 43 V N 5.951 125.444 119.914 -0.701 0.000 2.370 43 V HA 0.742 4.862 4.120 0.000 0.000 0.279 43 V C -0.131 175.499 176.094 -0.773 0.000 1.029 43 V CA -0.395 61.612 62.300 -0.488 0.000 0.870 43 V CB 0.726 32.373 31.823 -0.293 0.000 0.984 43 V HN 0.910 nan 8.190 nan 0.000 0.451 44 A N 3.859 126.487 122.820 -0.320 0.000 2.317 44 A HA 0.673 4.993 4.320 0.000 0.000 0.327 44 A C -0.516 177.032 177.584 -0.060 0.000 1.178 44 A CA -0.663 51.271 52.037 -0.172 0.000 0.817 44 A CB 0.613 19.640 19.000 0.046 0.000 1.189 44 A HN 0.723 nan 8.150 nan 0.000 0.489 45 D N 1.802 122.162 120.400 -0.066 0.000 2.313 45 D HA 0.438 5.078 4.640 0.000 0.000 0.239 45 D C -0.664 175.656 176.300 0.033 0.000 1.142 45 D CA 0.639 54.629 54.000 -0.017 0.000 0.847 45 D CB 1.261 42.042 40.800 -0.032 0.000 1.082 45 D HN 0.511 nan 8.370 nan 0.000 0.480 46 I N 0.835 121.454 120.570 0.081 0.000 2.828 46 I HA 0.330 4.500 4.170 0.000 0.000 0.302 46 I C -1.230 174.940 176.117 0.089 0.000 1.101 46 I CA -0.783 60.593 61.300 0.127 0.000 1.031 46 I CB 2.447 40.587 38.000 0.233 0.000 1.231 46 I HN 0.119 nan 8.210 nan 0.000 0.427 47 E N 6.583 126.833 120.200 0.084 0.000 2.241 47 E HA 0.565 4.915 4.350 0.000 0.000 0.263 47 E C -1.858 174.780 176.600 0.063 0.000 0.882 47 E CA -0.657 55.780 56.400 0.062 0.000 0.769 47 E CB 2.159 31.887 29.700 0.046 0.000 1.185 47 E HN 0.487 nan 8.360 nan 0.000 0.415 48 V N 0.906 120.853 119.914 0.055 0.000 2.876 48 V HA 0.495 4.615 4.120 0.000 0.000 0.312 48 V C -0.615 175.504 176.094 0.042 0.000 1.085 48 V CA -0.772 61.559 62.300 0.052 0.000 0.945 48 V CB 1.840 33.695 31.823 0.054 0.000 1.017 48 V HN 0.769 nan 8.190 nan 0.000 0.428 49 D N 2.651 123.075 120.400 0.040 0.000 2.708 49 D HA -0.143 4.497 4.640 0.000 0.000 0.236 49 D C 1.252 177.570 176.300 0.030 0.000 1.146 49 D CA 2.028 56.049 54.000 0.035 0.000 0.662 49 D CB -1.411 39.410 40.800 0.036 0.000 1.059 49 D HN 2.150 nan 8.370 nan 0.000 0.428 50 G N -0.200 108.618 108.800 0.030 0.000 2.321 50 G HA2 -0.371 3.589 3.960 0.000 0.000 0.287 50 G HA3 -0.371 3.589 3.960 0.000 0.000 0.287 50 G C 0.081 174.996 174.900 0.025 0.000 1.018 50 G CA 0.907 46.022 45.100 0.026 0.000 0.855 50 G HN 0.505 nan 8.290 nan 0.000 0.507 51 K N -0.131 120.286 120.400 0.028 0.000 2.463 51 K HA 0.318 4.638 4.320 0.000 0.000 0.255 51 K C -0.234 176.383 176.600 0.028 0.000 0.942 51 K CA -0.905 55.397 56.287 0.025 0.000 0.814 51 K CB 1.450 33.964 32.500 0.025 0.000 1.122 51 K HN 0.024 nan 8.250 nan 0.000 0.425 52 Q N 2.603 122.417 119.800 0.024 0.000 2.281 52 Q HA 0.188 4.528 4.340 0.000 0.000 0.267 52 Q C -0.566 175.449 176.000 0.025 0.000 1.053 52 Q CA 0.054 55.871 55.803 0.024 0.000 0.905 52 Q CB 1.146 29.893 28.738 0.016 0.000 1.195 52 Q HN 0.353 nan 8.270 nan 0.000 0.398 53 V N 3.337 123.271 119.914 0.033 0.000 2.680 53 V HA 0.317 4.438 4.120 0.000 0.000 0.309 53 V C -0.131 175.984 176.094 0.035 0.000 1.052 53 V CA -0.761 61.560 62.300 0.036 0.000 0.908 53 V CB 2.176 34.027 31.823 0.047 0.000 1.001 53 V HN 0.646 nan 8.190 nan 0.000 0.431 54 E N 3.375 123.591 120.200 0.026 0.000 2.103 54 E HA 0.310 4.660 4.350 0.000 0.000 0.254 54 E C -1.145 175.478 176.600 0.038 0.000 0.940 54 E CA -0.706 55.701 56.400 0.011 0.000 0.771 54 E CB 1.699 31.394 29.700 -0.008 0.000 1.153 54 E HN 0.370 nan 8.360 nan 0.000 0.428 55 L N 2.860 124.122 121.223 0.066 0.000 2.283 55 L HA 0.252 4.592 4.340 0.000 0.000 0.287 55 L C -0.207 176.745 176.870 0.135 0.000 1.073 55 L CA -0.116 54.797 54.840 0.120 0.000 0.822 55 L CB 0.590 42.757 42.059 0.180 0.000 1.186 55 L HN 0.444 nan 8.230 nan 0.000 0.436 56 A N 6.918 129.844 122.820 0.178 0.000 2.347 56 A HA 0.497 4.817 4.320 0.000 0.000 0.287 56 A C -0.453 177.383 177.584 0.420 0.000 1.199 56 A CA -0.389 51.800 52.037 0.253 0.000 0.851 56 A CB -0.326 18.891 19.000 0.361 0.000 1.118 56 A HN 0.709 nan 8.150 nan 0.000 0.525 57 L N 2.821 124.283 121.223 0.399 0.000 2.257 57 L HA 0.353 4.693 4.340 0.000 0.000 0.290 57 L C -1.082 176.117 176.870 0.549 0.000 1.044 57 L CA -0.328 54.819 54.840 0.512 0.000 0.810 57 L CB 0.754 43.146 42.059 0.556 0.000 1.193 57 L HN 0.727 nan 8.230 nan 0.000 0.425 58 W N 2.451 123.891 121.300 0.233 0.000 2.361 58 W HA 0.325 4.985 4.660 0.000 0.000 0.314 58 W C 0.197 176.826 176.519 0.183 0.000 1.041 58 W CA -0.616 56.845 57.345 0.194 0.000 1.241 58 W CB 0.966 30.498 29.460 0.120 0.000 1.279 58 W HN 0.333 nan 8.180 nan 0.000 0.436 59 D N 0.812 121.451 120.400 0.398 0.000 2.329 59 D HA 0.299 4.939 4.640 0.000 0.000 0.246 59 D C 0.979 177.401 176.300 0.205 0.000 1.111 59 D CA 0.080 54.239 54.000 0.265 0.000 0.941 59 D CB 1.467 42.449 40.800 0.303 0.000 1.169 59 D HN 0.396 nan 8.370 nan 0.000 0.441 60 T N -1.090 113.538 114.554 0.123 0.000 3.058 60 T HA 0.470 4.820 4.350 0.000 0.000 0.278 60 T C 0.615 175.362 174.700 0.078 0.000 0.974 60 T CA -0.133 62.022 62.100 0.092 0.000 0.893 60 T CB 0.021 68.915 68.868 0.044 0.000 1.138 60 T HN 0.438 nan 8.240 nan 0.000 0.529 61 A N 0.804 123.669 122.820 0.074 0.000 2.567 61 A HA 0.526 4.846 4.320 0.000 0.000 0.240 61 A C 1.724 179.368 177.584 0.100 0.000 1.053 61 A CA 0.635 52.715 52.037 0.072 0.000 0.755 61 A CB -1.023 18.014 19.000 0.063 0.000 0.978 61 A HN 1.609 nan 8.150 nan 0.000 0.507 62 G N 1.074 109.945 108.800 0.117 0.000 2.194 62 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 62 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 62 G C 0.523 175.568 174.900 0.241 0.000 0.987 62 G CA 0.595 45.788 45.100 0.155 0.000 0.635 62 G HN 1.461 nan 8.290 nan 0.000 0.520 63 Q N -0.256 119.680 119.800 0.225 0.000 2.171 63 Q HA 0.437 4.777 4.340 0.000 0.000 0.218 63 Q C 1.269 177.422 176.000 0.257 0.000 0.822 63 Q CA 0.461 56.463 55.803 0.332 0.000 0.987 63 Q CB 0.302 29.179 28.738 0.232 0.000 1.144 63 Q HN 0.325 nan 8.270 nan 0.000 0.494 64 E N 1.869 122.188 120.200 0.199 0.000 2.171 64 E HA -0.179 4.171 4.350 0.000 0.000 0.197 64 E C 0.640 177.276 176.600 0.061 0.000 0.997 64 E CA 1.569 58.136 56.400 0.278 0.000 0.810 64 E CB 0.045 29.927 29.700 0.303 0.000 0.738 64 E HN 0.378 nan 8.360 nan 0.000 0.467 65 D N -1.040 119.197 120.400 -0.271 0.000 2.340 65 D HA -0.010 4.630 4.640 0.000 0.000 0.220 65 D C -0.564 175.250 176.300 -0.809 0.000 1.039 65 D CA 0.308 53.962 54.000 -0.576 0.000 0.866 65 D CB 0.079 40.443 40.800 -0.726 0.000 0.913 65 D HN 0.292 nan 8.370 nan 0.000 0.523 66 Y N 0.958 121.302 120.300 0.073 0.000 2.555 66 Y HA 0.142 4.693 4.550 0.000 0.000 0.326 66 Y C 0.987 176.916 175.900 0.049 0.000 0.984 66 Y CA -1.165 56.964 58.100 0.048 0.000 1.298 66 Y CB 0.909 39.391 38.460 0.037 0.000 1.094 66 Y HN -0.226 nan 8.280 nan 0.000 0.500 67 D N 0.317 120.785 120.400 0.113 0.000 2.309 67 D HA -0.149 4.491 4.640 0.000 0.000 0.212 67 D C 1.393 177.754 176.300 0.102 0.000 0.968 67 D CA 1.072 55.132 54.000 0.100 0.000 0.882 67 D CB 0.282 41.121 40.800 0.064 0.000 0.918 67 D HN 0.292 nan 8.370 nan 0.000 0.503 68 R N -0.462 120.100 120.500 0.102 0.000 2.334 68 R HA 0.322 4.662 4.340 0.000 0.000 0.212 68 R C 1.814 178.130 176.300 0.025 0.000 0.897 68 R CA -0.026 56.112 56.100 0.064 0.000 1.056 68 R CB 0.365 30.707 30.300 0.070 0.000 1.046 68 R HN 0.318 nan 8.270 nan 0.000 0.513 69 L N -1.001 120.254 121.223 0.053 0.000 2.470 69 L HA 0.205 4.545 4.340 0.000 0.000 0.219 69 L C 2.274 179.121 176.870 -0.038 0.000 1.071 69 L CA 0.171 55.019 54.840 0.014 0.000 0.850 69 L CB -0.076 42.006 42.059 0.038 0.000 1.040 69 L HN -0.024 nan 8.230 nan 0.000 0.475 70 R N 0.885 121.372 120.500 -0.022 0.000 2.073 70 R HA -0.139 4.201 4.340 0.000 0.000 0.234 70 R C -0.547 175.446 176.300 -0.512 0.000 1.134 70 R CA 1.761 57.784 56.100 -0.128 0.000 0.952 70 R CB -0.953 29.378 30.300 0.052 0.000 0.850 70 R HN 0.218 nan 8.270 nan 0.000 0.433 71 P HA -0.119 nan 4.420 nan 0.000 0.222 71 P C 0.569 177.537 177.300 -0.553 0.000 1.147 71 P CA 0.766 63.391 63.100 -0.792 0.000 0.790 71 P CB 0.085 31.210 31.700 -0.959 0.000 0.780 72 L N -1.022 119.999 121.223 -0.336 0.000 2.349 72 L HA -0.105 4.235 4.340 0.000 0.000 0.220 72 L C 2.015 178.789 176.870 -0.160 0.000 1.130 72 L CA 1.721 56.456 54.840 -0.175 0.000 0.791 72 L CB -1.708 40.300 42.059 -0.085 0.000 0.918 72 L HN -0.044 nan 8.230 nan 0.000 0.444 73 S N -2.395 113.117 115.700 -0.313 0.000 2.486 73 S HA 0.010 4.480 4.470 0.000 0.000 0.220 73 S C 1.624 176.047 174.600 -0.294 0.000 1.011 73 S CA -0.087 57.975 58.200 -0.231 0.000 0.921 73 S CB -0.054 63.048 63.200 -0.162 0.000 0.785 73 S HN 0.341 nan 8.310 nan 0.000 0.517 74 Y N 1.604 121.805 120.300 -0.166 0.000 2.352 74 Y HA 0.127 4.677 4.550 0.000 0.000 0.292 74 Y C -1.750 174.054 175.900 -0.159 0.000 1.136 74 Y CA -1.406 56.603 58.100 -0.153 0.000 1.227 74 Y CB -2.335 36.082 38.460 -0.071 0.000 0.991 74 Y HN 0.164 nan 8.280 nan 0.000 0.545 75 P HA -0.084 nan 4.420 nan 0.000 0.263 75 P C -0.037 177.202 177.300 -0.102 0.000 1.175 75 P CA 0.928 64.010 63.100 -0.030 0.000 0.761 75 P CB 0.194 31.876 31.700 -0.029 0.000 0.794 76 D N -0.056 120.312 120.400 -0.053 0.000 2.686 76 D HA -0.145 4.495 4.640 0.000 0.000 0.235 76 D C -0.572 175.660 176.300 -0.113 0.000 1.160 76 D CA 1.035 54.995 54.000 -0.066 0.000 0.645 76 D CB -1.441 39.330 40.800 -0.049 0.000 1.039 76 D HN 0.327 nan 8.370 nan 0.000 0.423 77 T N 0.636 115.127 114.554 -0.106 0.000 2.771 77 T HA 0.140 4.490 4.350 0.000 0.000 0.291 77 T C 1.175 175.827 174.700 -0.079 0.000 0.954 77 T CA -0.633 61.391 62.100 -0.126 0.000 1.045 77 T CB 1.681 70.491 68.868 -0.097 0.000 0.917 77 T HN -0.018 nan 8.240 nan 0.000 0.484 78 D N 1.393 121.750 120.400 -0.072 0.000 2.240 78 D HA 0.105 4.745 4.640 0.000 0.000 0.206 78 D C 0.578 176.832 176.300 -0.077 0.000 0.963 78 D CA 0.686 54.651 54.000 -0.059 0.000 0.863 78 D CB 0.577 41.353 40.800 -0.041 0.000 0.973 78 D HN 0.313 nan 8.370 nan 0.000 0.501 79 V N 0.565 120.434 119.914 -0.076 0.000 2.969 79 V HA 0.376 4.496 4.120 0.000 0.000 0.304 79 V C -1.833 174.218 176.094 -0.072 0.000 1.192 79 V CA -0.797 61.444 62.300 -0.099 0.000 0.962 79 V CB 2.588 34.330 31.823 -0.136 0.000 1.045 79 V HN -0.146 nan 8.190 nan 0.000 0.428 80 I N 6.417 126.942 120.570 -0.075 0.000 2.389 80 I HA 0.415 4.585 4.170 0.000 0.000 0.288 80 I C -0.492 175.584 176.117 -0.068 0.000 0.999 80 I CA -0.567 60.701 61.300 -0.053 0.000 1.129 80 I CB 1.840 39.811 38.000 -0.049 0.000 1.288 80 I HN 0.438 nan 8.210 nan 0.000 0.444 81 L N 7.294 128.472 121.223 -0.075 0.000 2.328 81 L HA 0.381 4.721 4.340 0.000 0.000 0.280 81 L C 0.073 176.882 176.870 -0.101 0.000 1.111 81 L CA -0.034 54.733 54.840 -0.122 0.000 0.909 81 L CB 0.447 42.396 42.059 -0.184 0.000 1.277 81 L HN 0.599 nan 8.230 nan 0.000 0.433 82 M N 4.613 124.174 119.600 -0.065 0.000 2.120 82 M HA 0.364 4.845 4.480 0.000 0.000 0.354 82 M C -0.533 175.761 176.300 -0.010 0.000 1.287 82 M CA -0.245 55.022 55.300 -0.055 0.000 1.103 82 M CB 0.388 32.998 32.600 0.017 0.000 1.623 82 M HN 0.700 nan 8.290 nan 0.000 0.471 83 C N 3.528 122.802 119.300 -0.043 0.000 3.080 83 C HA 0.922 5.382 4.460 0.000 0.000 0.307 83 C C -0.749 174.331 174.990 0.149 0.000 1.311 83 C CA -1.140 57.909 59.018 0.053 0.000 1.533 83 C CB 1.026 28.708 27.740 -0.095 0.000 1.970 83 C HN 0.908 nan 8.230 nan 0.000 0.467 84 F N -0.618 119.325 119.950 -0.012 0.000 2.664 84 F HA 0.837 5.364 4.527 0.000 0.000 0.329 84 F C -0.305 175.505 175.800 0.015 0.000 1.090 84 F CA -1.337 56.680 58.000 0.028 0.000 0.978 84 F CB 1.005 40.050 39.000 0.074 0.000 1.378 84 F HN 0.691 nan 8.300 nan 0.000 0.495 85 S N 1.624 117.284 115.700 -0.066 0.000 2.457 85 S HA 0.415 4.885 4.470 0.000 0.000 0.289 85 S C 1.203 175.709 174.600 -0.158 0.000 1.163 85 S CA -0.746 57.350 58.200 -0.175 0.000 1.078 85 S CB 0.239 63.421 63.200 -0.030 0.000 0.987 85 S HN 0.614 nan 8.310 nan 0.000 0.482 86 I N 3.301 123.710 120.570 -0.268 0.000 2.248 86 I HA -0.134 4.036 4.170 0.000 0.000 0.248 86 I C 1.738 177.871 176.117 0.027 0.000 1.107 86 I CA 1.447 62.688 61.300 -0.100 0.000 1.373 86 I CB -0.843 37.096 38.000 -0.102 0.000 1.055 86 I HN 0.750 nan 8.210 nan 0.000 0.418 87 D N -0.106 120.292 120.400 -0.002 0.000 2.690 87 D HA 0.002 4.643 4.640 0.000 0.000 0.236 87 D C 0.238 176.560 176.300 0.037 0.000 1.218 87 D CA 0.128 54.136 54.000 0.013 0.000 0.829 87 D CB 0.156 40.947 40.800 -0.015 0.000 1.009 87 D HN 0.086 nan 8.370 nan 0.000 0.482 88 S N 1.210 116.962 115.700 0.087 0.000 2.397 88 S HA 0.231 4.701 4.470 0.000 0.000 0.190 88 S C -2.226 172.466 174.600 0.154 0.000 1.100 88 S CA -0.827 57.434 58.200 0.102 0.000 1.150 88 S CB 1.461 64.721 63.200 0.099 0.000 1.302 88 S HN -0.084 nan 8.310 nan 0.000 0.417 89 P HA -0.048 nan 4.420 nan 0.000 0.228 89 P C 0.516 177.857 177.300 0.068 0.000 1.151 89 P CA 0.869 64.024 63.100 0.092 0.000 0.770 89 P CB 0.232 31.962 31.700 0.050 0.000 0.786 90 D N 0.395 120.841 120.400 0.077 0.000 2.091 90 D HA -0.116 4.524 4.640 0.000 0.000 0.199 90 D C 2.328 178.685 176.300 0.095 0.000 0.980 90 D CA 1.909 55.948 54.000 0.064 0.000 0.831 90 D CB -0.733 40.102 40.800 0.058 0.000 0.987 90 D HN 0.226 nan 8.370 nan 0.000 0.460 91 S N 0.550 116.341 115.700 0.152 0.000 2.400 91 S HA -0.167 4.303 4.470 0.000 0.000 0.232 91 S C 2.130 176.865 174.600 0.224 0.000 1.025 91 S CA 0.724 59.057 58.200 0.222 0.000 0.993 91 S CB -0.717 62.640 63.200 0.262 0.000 0.808 91 S HN 0.354 nan 8.310 nan 0.000 0.478 92 L N 1.097 122.403 121.223 0.139 0.000 2.093 92 L HA -0.028 4.312 4.340 0.000 0.000 0.208 92 L C 2.667 179.475 176.870 -0.104 0.000 1.085 92 L CA 2.044 56.782 54.840 -0.169 0.000 0.755 92 L CB -0.458 41.372 42.059 -0.382 0.000 0.904 92 L HN 0.253 nan 8.230 nan 0.000 0.435 93 E N 0.457 120.636 120.200 -0.034 0.000 2.204 93 E HA -0.220 4.130 4.350 0.000 0.000 0.195 93 E C 1.804 178.394 176.600 -0.017 0.000 0.990 93 E CA 1.160 57.539 56.400 -0.034 0.000 0.821 93 E CB -0.203 29.484 29.700 -0.021 0.000 0.750 93 E HN 0.504 nan 8.360 nan 0.000 0.477 94 N N -0.011 118.709 118.700 0.033 0.000 2.354 94 N HA -0.061 4.679 4.740 0.000 0.000 0.179 94 N C 1.547 177.105 175.510 0.081 0.000 1.021 94 N CA 0.487 53.544 53.050 0.012 0.000 0.887 94 N CB -0.022 38.496 38.487 0.052 0.000 0.974 94 N HN 0.214 nan 8.380 nan 0.000 0.437 95 I N 2.124 122.800 120.570 0.176 0.000 2.113 95 I HA -0.221 3.949 4.170 0.000 0.000 0.242 95 I C -0.574 175.606 176.117 0.106 0.000 1.064 95 I CA 1.753 63.177 61.300 0.207 0.000 1.320 95 I CB -2.224 35.812 38.000 0.061 0.000 1.028 95 I HN 0.131 nan 8.210 nan 0.000 0.406 96 P HA -0.065 nan 4.420 nan 0.000 0.224 96 P C 1.475 178.760 177.300 -0.025 0.000 1.159 96 P CA 1.115 64.213 63.100 -0.003 0.000 0.824 96 P CB 0.228 31.911 31.700 -0.029 0.000 0.833 97 E N 0.515 120.685 120.200 -0.049 0.000 2.107 97 E HA -0.118 4.232 4.350 0.000 0.000 0.191 97 E C 2.099 178.621 176.600 -0.130 0.000 0.982 97 E CA 1.319 57.670 56.400 -0.080 0.000 0.809 97 E CB -0.120 29.530 29.700 -0.083 0.000 0.756 97 E HN 0.097 nan 8.360 nan 0.000 0.459 98 K N -1.667 118.612 120.400 -0.202 0.000 2.401 98 K HA 0.053 4.373 4.320 0.000 0.000 0.230 98 K C 1.946 178.364 176.600 -0.303 0.000 1.183 98 K CA 0.242 56.303 56.287 -0.378 0.000 0.798 98 K CB -0.602 31.456 32.500 -0.737 0.000 1.455 98 K HN 0.079 nan 8.250 nan 0.000 0.430 99 W N 1.845 123.171 121.300 0.044 0.000 2.315 99 W HA -0.194 4.466 4.660 0.000 0.000 0.323 99 W C 2.305 178.845 176.519 0.035 0.000 1.233 99 W CA 1.499 58.878 57.345 0.058 0.000 1.267 99 W CB -0.872 28.626 29.460 0.063 0.000 1.160 99 W HN 0.199 nan 8.180 nan 0.000 0.474 100 T N 0.498 115.192 114.554 0.233 0.000 2.635 100 T HA -0.200 4.150 4.350 0.000 0.000 0.267 100 T C -0.627 174.119 174.700 0.077 0.000 1.040 100 T CA 2.164 64.340 62.100 0.126 0.000 1.156 100 T CB -1.751 67.165 68.868 0.080 0.000 0.863 100 T HN -0.017 nan 8.240 nan 0.000 0.430 101 P HA -0.090 nan 4.420 nan 0.000 0.216 101 P C 1.443 178.767 177.300 0.039 0.000 1.150 101 P CA 1.172 64.282 63.100 0.017 0.000 0.843 101 P CB 0.014 31.701 31.700 -0.022 0.000 0.787 102 E N -0.482 119.770 120.200 0.087 0.000 2.028 102 E HA -0.121 4.230 4.350 0.000 0.000 0.190 102 E C 1.894 178.595 176.600 0.168 0.000 0.984 102 E CA 0.926 57.437 56.400 0.184 0.000 0.800 102 E CB -0.536 29.344 29.700 0.299 0.000 0.758 102 E HN -0.132 nan 8.360 nan 0.000 0.448 103 V N 1.480 121.444 119.914 0.082 0.000 2.469 103 V HA -0.262 3.858 4.120 0.000 0.000 0.251 103 V C 2.150 178.209 176.094 -0.059 0.000 1.064 103 V CA 2.008 64.251 62.300 -0.095 0.000 1.066 103 V CB -0.363 31.441 31.823 -0.032 0.000 0.667 103 V HN 0.259 nan 8.190 nan 0.000 0.461 104 K N -1.428 118.973 120.400 0.001 0.000 2.296 104 K HA -0.085 4.235 4.320 0.000 0.000 0.200 104 K C 2.117 178.699 176.600 -0.030 0.000 1.048 104 K CA 0.654 56.934 56.287 -0.012 0.000 0.966 104 K CB -0.161 32.341 32.500 0.003 0.000 0.754 104 K HN 0.562 nan 8.250 nan 0.000 0.466 105 H N -0.485 118.496 119.070 -0.147 0.000 2.415 105 H HA 0.007 4.563 4.556 0.000 0.000 0.297 105 H C 1.157 176.270 175.328 -0.357 0.000 1.048 105 H CA 1.241 57.116 56.048 -0.289 0.000 1.365 105 H CB 0.324 29.826 29.762 -0.434 0.000 1.421 105 H HN 0.080 nan 8.280 nan 0.000 0.533 106 F N -0.354 119.608 119.950 0.021 0.000 2.656 106 F HA 0.134 4.661 4.527 0.000 0.000 0.291 106 F C 1.527 177.279 175.800 -0.080 0.000 1.122 106 F CA 0.200 58.200 58.000 -0.000 0.000 1.427 106 F CB 0.350 39.432 39.000 0.136 0.000 1.125 106 F HN 0.081 nan 8.300 nan 0.000 0.583 107 C N 2.501 121.810 119.300 0.014 0.000 2.987 107 C HA 0.329 4.789 4.460 0.000 0.000 0.262 107 C C -2.130 172.832 174.990 -0.048 0.000 1.531 107 C CA -1.713 57.285 59.018 -0.034 0.000 1.571 107 C CB -1.276 26.406 27.740 -0.097 0.000 2.381 107 C HN 0.004 nan 8.230 nan 0.000 0.519 108 P HA 0.013 nan 4.420 nan 0.000 0.265 108 P C 0.252 177.531 177.300 -0.035 0.000 1.187 108 P CA 1.167 64.234 63.100 -0.055 0.000 0.766 108 P CB 0.422 32.075 31.700 -0.077 0.000 0.820 109 N N -1.250 117.436 118.700 -0.023 0.000 2.708 109 N HA -0.128 4.613 4.740 0.000 0.000 0.251 109 N C -0.459 175.045 175.510 -0.009 0.000 1.123 109 N CA 0.688 53.732 53.050 -0.009 0.000 0.739 109 N CB -1.802 36.680 38.487 -0.009 0.000 1.113 109 N HN 0.249 nan 8.380 nan 0.000 0.561 110 V N 2.399 122.301 119.914 -0.021 0.000 2.383 110 V HA 0.288 4.408 4.120 0.000 0.000 0.275 110 V C -1.472 174.606 176.094 -0.028 0.000 1.036 110 V CA -1.276 61.004 62.300 -0.033 0.000 0.889 110 V CB 1.495 33.289 31.823 -0.048 0.000 0.985 110 V HN 0.002 nan 8.190 nan 0.000 0.459 111 P HA 0.150 nan 4.420 nan 0.000 0.264 111 P C -0.750 176.521 177.300 -0.048 0.000 1.183 111 P CA 0.324 63.401 63.100 -0.039 0.000 0.763 111 P CB 0.889 32.463 31.700 -0.211 0.000 0.807 112 I N 3.783 124.371 120.570 0.030 0.000 2.433 112 I HA 0.314 4.484 4.170 0.000 0.000 0.292 112 I C 0.177 176.332 176.117 0.063 0.000 1.001 112 I CA -0.978 60.337 61.300 0.024 0.000 1.119 112 I CB 1.808 39.835 38.000 0.045 0.000 1.289 112 I HN 0.113 nan 8.210 nan 0.000 0.438 113 I N 7.005 127.577 120.570 0.004 0.000 2.371 113 I HA 0.216 4.386 4.170 0.000 0.000 0.282 113 I C -0.176 175.943 176.117 0.003 0.000 1.031 113 I CA -0.689 60.618 61.300 0.013 0.000 1.180 113 I CB 1.091 39.041 38.000 -0.083 0.000 1.336 113 I HN 0.361 nan 8.210 nan 0.000 0.467 114 L N 8.439 129.710 121.223 0.080 0.000 2.453 114 L HA 0.310 4.650 4.340 0.000 0.000 0.272 114 L C -0.278 176.615 176.870 0.039 0.000 1.182 114 L CA 0.627 55.551 54.840 0.140 0.000 0.858 114 L CB 0.862 43.093 42.059 0.288 0.000 1.120 114 L HN 0.296 nan 8.230 nan 0.000 0.474 115 V N 3.913 123.852 119.914 0.041 0.000 2.789 115 V HA 0.683 4.803 4.120 0.000 0.000 0.311 115 V C 0.272 176.219 176.094 -0.245 0.000 1.073 115 V CA -0.422 61.776 62.300 -0.171 0.000 0.921 115 V CB 1.744 33.425 31.823 -0.237 0.000 1.009 115 V HN 0.904 nan 8.190 nan 0.000 0.426 116 G N 2.581 111.101 108.800 -0.467 0.000 2.522 116 G HA2 0.431 4.391 3.960 0.000 0.000 0.318 116 G HA3 0.431 4.391 3.960 0.000 0.000 0.318 116 G C -0.478 174.113 174.900 -0.515 0.000 1.192 116 G CA -0.467 44.143 45.100 -0.816 0.000 0.988 116 G HN 0.540 nan 8.290 nan 0.000 0.480 117 N N 1.226 119.638 118.700 -0.481 0.000 2.463 117 N HA 0.232 4.972 4.740 0.000 0.000 0.270 117 N C 0.227 175.597 175.510 -0.233 0.000 1.205 117 N CA -0.152 52.727 53.050 -0.285 0.000 0.974 117 N CB 0.960 39.320 38.487 -0.212 0.000 1.197 117 N HN 0.558 nan 8.380 nan 0.000 0.504 118 K N -0.254 120.046 120.400 -0.167 0.000 3.150 118 K HA -0.229 4.091 4.320 0.000 0.000 0.267 118 K C 0.917 177.446 176.600 -0.119 0.000 1.028 118 K CA 0.635 56.842 56.287 -0.132 0.000 0.753 118 K CB -1.063 31.374 32.500 -0.105 0.000 1.288 118 K HN 0.676 nan 8.250 nan 0.000 0.473 119 K N 0.431 120.758 120.400 -0.121 0.000 2.147 119 K HA -0.193 4.127 4.320 0.000 0.000 0.205 119 K C 1.290 177.853 176.600 -0.062 0.000 1.049 119 K CA 1.855 58.091 56.287 -0.086 0.000 0.936 119 K CB -0.071 32.382 32.500 -0.080 0.000 0.722 119 K HN 0.448 nan 8.250 nan 0.000 0.446 120 D N 1.361 121.716 120.400 -0.075 0.000 2.265 120 D HA -0.179 4.461 4.640 0.000 0.000 0.208 120 D C 1.507 177.780 176.300 -0.044 0.000 0.977 120 D CA 0.804 54.766 54.000 -0.063 0.000 0.871 120 D CB -0.111 40.636 40.800 -0.089 0.000 0.925 120 D HN 0.237 nan 8.370 nan 0.000 0.485 121 L N 0.367 121.563 121.223 -0.045 0.000 2.591 121 L HA 0.147 4.487 4.340 0.000 0.000 0.228 121 L C 2.436 179.296 176.870 -0.017 0.000 1.133 121 L CA 0.229 55.053 54.840 -0.026 0.000 0.880 121 L CB -0.638 41.403 42.059 -0.030 0.000 1.033 121 L HN -0.024 nan 8.230 nan 0.000 0.450 122 R N 0.775 121.266 120.500 -0.016 0.000 2.090 122 R HA -0.121 4.219 4.340 0.000 0.000 0.228 122 R C 1.577 177.878 176.300 0.002 0.000 1.110 122 R CA 1.642 57.741 56.100 -0.002 0.000 0.973 122 R CB 0.066 30.368 30.300 0.004 0.000 0.869 122 R HN 0.572 nan 8.270 nan 0.000 0.440 123 N N -0.395 118.304 118.700 -0.001 0.000 2.336 123 N HA -0.064 4.676 4.740 0.000 0.000 0.189 123 N C -0.522 174.993 175.510 0.009 0.000 1.113 123 N CA -0.036 53.016 53.050 0.004 0.000 0.858 123 N CB 0.099 38.587 38.487 0.002 0.000 0.970 123 N HN 0.120 nan 8.380 nan 0.000 0.471 124 D N 1.040 121.445 120.400 0.009 0.000 2.358 124 D HA -0.036 4.604 4.640 0.000 0.000 0.258 124 D C 1.215 177.536 176.300 0.034 0.000 1.223 124 D CA -0.235 53.780 54.000 0.026 0.000 0.886 124 D CB 0.823 41.642 40.800 0.032 0.000 1.120 124 D HN 0.435 nan 8.370 nan 0.000 0.482 125 E N 2.907 123.136 120.200 0.048 0.000 2.110 125 E HA -0.345 4.006 4.350 0.000 0.000 0.193 125 E C 1.399 178.045 176.600 0.076 0.000 0.988 125 E CA 0.956 57.386 56.400 0.050 0.000 0.804 125 E CB -0.317 29.413 29.700 0.049 0.000 0.745 125 E HN 0.686 nan 8.360 nan 0.000 0.458 126 H N 1.791 120.865 119.070 0.006 0.000 2.319 126 H HA -0.141 4.415 4.556 0.000 0.000 0.297 126 H C 2.171 177.505 175.328 0.010 0.000 1.097 126 H CA 3.129 59.182 56.048 0.009 0.000 1.285 126 H CB -0.656 29.111 29.762 0.009 0.000 1.368 126 H HN 0.380 nan 8.280 nan 0.000 0.495 127 T N -1.613 112.820 114.554 -0.203 0.000 2.904 127 T HA -0.060 4.290 4.350 0.000 0.000 0.267 127 T C 2.117 176.740 174.700 -0.128 0.000 1.059 127 T CA 1.019 62.973 62.100 -0.243 0.000 1.137 127 T CB -0.169 68.629 68.868 -0.116 0.000 0.879 127 T HN 0.331 nan 8.240 nan 0.000 0.467 128 R N 0.703 121.167 120.500 -0.061 0.000 2.096 128 R HA 0.044 4.384 4.340 0.000 0.000 0.235 128 R C 2.831 179.112 176.300 -0.031 0.000 1.127 128 R CA 1.375 57.457 56.100 -0.029 0.000 0.968 128 R CB -0.314 29.983 30.300 -0.005 0.000 0.861 128 R HN 0.445 nan 8.270 nan 0.000 0.440 129 R N 1.088 121.568 120.500 -0.034 0.000 2.061 129 R HA -0.128 4.212 4.340 0.000 0.000 0.230 129 R C 1.911 178.188 176.300 -0.038 0.000 1.140 129 R CA 1.378 57.469 56.100 -0.015 0.000 0.940 129 R CB -0.034 30.281 30.300 0.026 0.000 0.839 129 R HN 0.054 nan 8.270 nan 0.000 0.429 130 E N 0.899 121.042 120.200 -0.096 0.000 2.097 130 E HA -0.232 4.118 4.350 0.000 0.000 0.196 130 E C 2.115 178.681 176.600 -0.056 0.000 1.000 130 E CA 1.291 57.636 56.400 -0.092 0.000 0.804 130 E CB -0.268 29.320 29.700 -0.187 0.000 0.740 130 E HN 0.426 nan 8.360 nan 0.000 0.454 131 L N 0.287 121.474 121.223 -0.059 0.000 2.017 131 L HA -0.189 4.151 4.340 0.000 0.000 0.208 131 L C 2.572 179.432 176.870 -0.016 0.000 1.073 131 L CA 1.149 55.971 54.840 -0.030 0.000 0.745 131 L CB -0.531 41.513 42.059 -0.024 0.000 0.894 131 L HN 0.075 nan 8.230 nan 0.000 0.432 132 A N 0.319 123.130 122.820 -0.015 0.000 1.903 132 A HA -0.301 4.019 4.320 0.000 0.000 0.219 132 A C 2.268 179.850 177.584 -0.003 0.000 1.191 132 A CA 2.222 54.255 52.037 -0.006 0.000 0.638 132 A CB -0.523 18.475 19.000 -0.003 0.000 0.823 132 A HN 0.381 nan 8.150 nan 0.000 0.451 133 K N -1.231 119.166 120.400 -0.004 0.000 2.113 133 K HA -0.125 4.195 4.320 0.000 0.000 0.208 133 K C 1.472 178.072 176.600 0.001 0.000 1.047 133 K CA 1.519 57.806 56.287 0.001 0.000 0.928 133 K CB -0.253 32.248 32.500 0.002 0.000 0.716 133 K HN 0.379 nan 8.250 nan 0.000 0.446 134 M N 0.818 120.417 119.600 -0.001 0.000 2.628 134 M HA 0.051 4.531 4.480 0.000 0.000 0.232 134 M C -0.249 176.052 176.300 0.001 0.000 1.128 134 M CA 0.568 55.869 55.300 0.001 0.000 1.040 134 M CB -0.180 32.420 32.600 0.001 0.000 1.608 134 M HN 0.012 nan 8.290 nan 0.000 0.507 135 K N 1.276 121.676 120.400 0.000 0.000 3.161 135 K HA -0.163 4.157 4.320 0.000 0.000 0.270 135 K C -0.493 176.108 176.600 0.001 0.000 1.115 135 K CA 0.522 56.809 56.287 0.001 0.000 0.789 135 K CB -1.750 30.750 32.500 0.001 0.000 1.256 135 K HN 0.571 nan 8.250 nan 0.000 0.492 136 Q N -0.237 119.564 119.800 0.001 0.000 2.553 136 Q HA 0.534 4.874 4.340 0.000 0.000 0.293 136 Q C -0.518 175.484 176.000 0.003 0.000 1.038 136 Q CA -1.042 54.764 55.803 0.004 0.000 0.777 136 Q CB 2.546 31.289 28.738 0.008 0.000 1.487 136 Q HN 0.336 nan 8.270 nan 0.000 0.426 137 E N -0.671 119.535 120.200 0.009 0.000 2.408 137 E HA 0.585 4.935 4.350 0.000 0.000 0.275 137 E C -2.802 173.811 176.600 0.021 0.000 0.935 137 E CA -2.221 54.185 56.400 0.009 0.000 0.775 137 E CB 1.620 31.325 29.700 0.008 0.000 1.277 137 E HN 0.136 nan 8.360 nan 0.000 0.455 138 P HA -0.092 nan 4.420 nan 0.000 0.270 138 P C -0.629 176.707 177.300 0.060 0.000 1.216 138 P CA -0.192 62.930 63.100 0.037 0.000 0.788 138 P CB 0.376 32.091 31.700 0.024 0.000 0.883 139 V N 2.414 122.389 119.914 0.102 0.000 2.488 139 V HA 0.100 4.220 4.120 0.000 0.000 0.277 139 V C 0.690 176.854 176.094 0.118 0.000 1.046 139 V CA 0.036 62.420 62.300 0.141 0.000 0.986 139 V CB 0.352 32.362 31.823 0.310 0.000 0.989 139 V HN 0.413 nan 8.190 nan 0.000 0.475 140 K N 6.044 126.489 120.400 0.075 0.000 2.205 140 K HA 0.287 4.607 4.320 0.000 0.000 0.279 140 K C -1.701 174.929 176.600 0.051 0.000 1.027 140 K CA -1.509 54.810 56.287 0.052 0.000 0.932 140 K CB 1.229 33.741 32.500 0.020 0.000 1.032 140 K HN 0.309 nan 8.250 nan 0.000 0.466 141 P HA -0.282 nan 4.420 nan 0.000 0.218 141 P C 0.344 177.598 177.300 -0.076 0.000 1.154 141 P CA 1.537 64.676 63.100 0.065 0.000 0.872 141 P CB 0.218 31.970 31.700 0.088 0.000 0.790 142 E N -0.390 119.777 120.200 -0.055 0.000 2.097 142 E HA -0.240 4.110 4.350 0.000 0.000 0.196 142 E C 1.940 178.457 176.600 -0.138 0.000 1.000 142 E CA 1.234 57.581 56.400 -0.087 0.000 0.804 142 E CB -0.482 29.188 29.700 -0.050 0.000 0.740 142 E HN 0.499 nan 8.360 nan 0.000 0.454 143 E N 0.174 120.305 120.200 -0.115 0.000 2.106 143 E HA -0.119 4.232 4.350 0.000 0.000 0.192 143 E C 2.235 178.689 176.600 -0.244 0.000 0.984 143 E CA 0.796 57.115 56.400 -0.136 0.000 0.806 143 E CB -0.182 29.473 29.700 -0.074 0.000 0.750 143 E HN 0.328 nan 8.360 nan 0.000 0.458 144 G N 1.646 110.240 108.800 -0.342 0.000 2.453 144 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 144 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 144 G C 1.530 175.818 174.900 -1.021 0.000 1.201 144 G CA 0.534 45.187 45.100 -0.745 0.000 0.784 144 G HN 0.084 nan 8.290 nan 0.000 0.545 145 R N 0.483 120.391 120.500 -0.987 0.000 2.103 145 R HA -0.082 4.259 4.340 0.000 0.000 0.242 145 R C 2.209 178.353 176.300 -0.260 0.000 1.142 145 R CA 1.482 57.283 56.100 -0.497 0.000 0.960 145 R CB -0.388 29.758 30.300 -0.257 0.000 0.858 145 R HN 0.314 nan 8.270 nan 0.000 0.439 146 D N 0.625 120.886 120.400 -0.233 0.000 2.092 146 D HA -0.189 4.451 4.640 0.000 0.000 0.193 146 D C 1.826 178.047 176.300 -0.133 0.000 0.994 146 D CA 1.307 55.219 54.000 -0.147 0.000 0.828 146 D CB -0.159 40.564 40.800 -0.128 0.000 0.963 146 D HN 0.055 nan 8.370 nan 0.000 0.450 147 M N 1.341 120.840 119.600 -0.170 0.000 2.080 147 M HA -0.092 4.388 4.480 0.000 0.000 0.260 147 M C 2.019 178.276 176.300 -0.072 0.000 1.068 147 M CA 1.396 56.615 55.300 -0.135 0.000 1.109 147 M CB -0.632 31.846 32.600 -0.204 0.000 1.342 147 M HN -0.006 nan 8.290 nan 0.000 0.405 148 A N -0.292 122.493 122.820 -0.059 0.000 1.917 148 A HA -0.236 4.084 4.320 0.000 0.000 0.219 148 A C 1.990 179.584 177.584 0.018 0.000 1.182 148 A CA 2.445 54.509 52.037 0.045 0.000 0.633 148 A CB -1.133 17.945 19.000 0.129 0.000 0.819 148 A HN 0.669 nan 8.150 nan 0.000 0.448 149 N N -1.421 117.266 118.700 -0.023 0.000 2.333 149 N HA -0.021 4.720 4.740 0.000 0.000 0.178 149 N C 1.770 177.266 175.510 -0.023 0.000 1.018 149 N CA 0.968 54.005 53.050 -0.022 0.000 0.882 149 N CB -0.255 38.210 38.487 -0.036 0.000 0.984 149 N HN 0.586 nan 8.380 nan 0.000 0.434 150 R N 1.279 121.758 120.500 -0.035 0.000 2.091 150 R HA -0.074 4.266 4.340 0.000 0.000 0.238 150 R C 1.814 178.103 176.300 -0.018 0.000 1.136 150 R CA 1.415 57.495 56.100 -0.033 0.000 0.959 150 R CB -0.292 29.979 30.300 -0.047 0.000 0.856 150 R HN 0.404 nan 8.270 nan 0.000 0.437 151 I N -3.412 117.154 120.570 -0.007 0.000 3.059 151 I HA 0.306 4.476 4.170 0.000 0.000 0.270 151 I C 0.886 177.013 176.117 0.018 0.000 1.238 151 I CA 0.782 62.088 61.300 0.009 0.000 1.478 151 I CB 0.269 38.284 38.000 0.025 0.000 1.097 151 I HN 0.330 nan 8.210 nan 0.000 0.455 152 G N 1.840 110.649 108.800 0.016 0.000 2.165 152 G HA2 -0.139 3.821 3.960 0.000 0.000 0.226 152 G HA3 -0.139 3.821 3.960 0.000 0.000 0.226 152 G C 0.382 175.310 174.900 0.047 0.000 1.035 152 G CA -0.010 45.102 45.100 0.021 0.000 0.744 152 G HN 0.915 nan 8.290 nan 0.000 0.501 153 A N -0.641 122.217 122.820 0.063 0.000 2.455 153 A HA 0.573 4.893 4.320 0.000 0.000 0.244 153 A C 0.907 178.571 177.584 0.133 0.000 1.099 153 A CA 0.925 53.026 52.037 0.107 0.000 0.786 153 A CB 0.226 19.300 19.000 0.123 0.000 1.051 153 A HN 1.351 nan 8.150 nan 0.000 0.508 154 F N -0.148 119.807 119.950 0.010 0.000 2.797 154 F HA 0.438 4.965 4.527 0.000 0.000 0.302 154 F C 0.922 176.727 175.800 0.009 0.000 1.130 154 F CA 0.996 58.997 58.000 0.003 0.000 1.387 154 F CB -0.171 38.823 39.000 -0.009 0.000 1.107 154 F HN 0.931 nan 8.300 nan 0.000 0.577 155 G N -0.403 108.494 108.800 0.162 0.000 2.352 155 G HA2 0.170 4.130 3.960 0.000 0.000 0.303 155 G HA3 0.170 4.130 3.960 0.000 0.000 0.303 155 G C -2.404 172.595 174.900 0.166 0.000 1.593 155 G CA -0.893 44.277 45.100 0.118 0.000 0.963 155 G HN 0.079 nan 8.290 nan 0.000 0.685 156 Y N 1.804 122.123 120.300 0.032 0.000 2.419 156 Y HA 0.903 5.453 4.550 0.000 0.000 0.328 156 Y C 0.120 176.034 175.900 0.023 0.000 1.162 156 Y CA -1.169 56.955 58.100 0.041 0.000 1.174 156 Y CB 1.561 40.046 38.460 0.042 0.000 1.228 156 Y HN 0.658 nan 8.280 nan 0.000 0.473 157 M N 3.908 122.978 119.600 -0.883 0.000 2.490 157 M HA 0.246 4.726 4.480 0.000 0.000 0.286 157 M C -1.750 174.118 176.300 -0.721 0.000 1.185 157 M CA -0.512 54.418 55.300 -0.616 0.000 0.912 157 M CB 2.796 35.207 32.600 -0.315 0.000 1.744 157 M HN 0.731 nan 8.290 nan 0.000 0.494 158 E N 0.999 120.939 120.200 -0.434 0.000 2.299 158 E HA 0.804 5.154 4.350 0.000 0.000 0.265 158 E C -1.246 175.228 176.600 -0.209 0.000 0.911 158 E CA -0.736 55.476 56.400 -0.313 0.000 0.789 158 E CB 2.926 32.519 29.700 -0.178 0.000 1.246 158 E HN 0.869 nan 8.360 nan 0.000 0.427 159 C N -0.973 118.215 119.300 -0.186 0.000 3.295 159 C HA 0.793 5.253 4.460 0.000 0.000 0.341 159 C C -0.974 173.939 174.990 -0.129 0.000 1.418 159 C CA -0.941 57.995 59.018 -0.137 0.000 1.240 159 C CB 1.187 28.848 27.740 -0.133 0.000 1.562 159 C HN 0.607 nan 8.230 nan 0.000 0.457 160 S N -0.279 115.357 115.700 -0.106 0.000 2.672 160 S HA 0.668 5.138 4.470 0.000 0.000 0.291 160 S C 0.627 175.147 174.600 -0.133 0.000 1.145 160 S CA 0.328 58.451 58.200 -0.129 0.000 1.013 160 S CB 1.488 64.611 63.200 -0.129 0.000 1.017 160 S HN 2.086 nan 8.310 nan 0.000 0.487 161 A N 5.241 127.967 122.820 -0.158 0.000 1.969 161 A HA 0.035 4.356 4.320 0.000 0.000 0.218 161 A C 1.912 179.271 177.584 -0.375 0.000 1.169 161 A CA 1.160 53.122 52.037 -0.125 0.000 0.635 161 A CB -0.332 18.653 19.000 -0.025 0.000 0.810 161 A HN 0.861 nan 8.150 nan 0.000 0.445 162 K N -0.480 119.501 120.400 -0.698 0.000 2.001 162 K HA -0.097 4.223 4.320 0.000 0.000 0.208 162 K C 1.984 178.342 176.600 -0.403 0.000 1.048 162 K CA 1.812 57.472 56.287 -1.045 0.000 0.932 162 K CB -0.379 31.670 32.500 -0.751 0.000 0.715 162 K HN 0.643 nan 8.250 nan 0.000 0.437 163 T N -1.543 112.873 114.554 -0.230 0.000 3.107 163 T HA 0.149 4.500 4.350 0.000 0.000 0.249 163 T C 0.473 175.145 174.700 -0.047 0.000 1.096 163 T CA -0.120 61.919 62.100 -0.102 0.000 1.012 163 T CB -0.064 68.755 68.868 -0.082 0.000 0.977 163 T HN 0.170 nan 8.240 nan 0.000 0.527 164 K N 0.310 120.684 120.400 -0.044 0.000 3.426 164 K HA -0.192 4.128 4.320 0.000 0.000 0.315 164 K C -0.302 176.305 176.600 0.012 0.000 1.293 164 K CA 1.105 57.402 56.287 0.017 0.000 0.955 164 K CB -1.915 30.616 32.500 0.052 0.000 1.238 164 K HN 0.566 nan 8.250 nan 0.000 0.441 165 D N 0.787 121.175 120.400 -0.021 0.000 2.363 165 D HA 0.232 4.872 4.640 0.000 0.000 0.263 165 D C 1.290 177.573 176.300 -0.030 0.000 1.258 165 D CA 1.902 55.889 54.000 -0.022 0.000 0.907 165 D CB 0.206 40.984 40.800 -0.037 0.000 1.107 165 D HN 0.389 nan 8.370 nan 0.000 0.495 166 G N 2.279 111.070 108.800 -0.015 0.000 2.217 166 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 166 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 166 G C 1.228 176.110 174.900 -0.030 0.000 0.990 166 G CA 0.213 45.291 45.100 -0.037 0.000 0.627 166 G HN 0.510 nan 8.290 nan 0.000 0.522 167 V N 1.610 121.538 119.914 0.025 0.000 2.214 167 V HA -0.221 3.899 4.120 0.000 0.000 0.245 167 V C 2.805 178.994 176.094 0.159 0.000 1.047 167 V CA 3.100 65.462 62.300 0.103 0.000 0.998 167 V CB -0.627 31.312 31.823 0.192 0.000 0.633 167 V HN 0.601 nan 8.190 nan 0.000 0.446 168 R N 0.844 121.468 120.500 0.207 0.000 2.113 168 R HA -0.249 4.091 4.340 0.000 0.000 0.244 168 R C 1.973 178.338 176.300 0.107 0.000 1.142 168 R CA 2.270 58.511 56.100 0.235 0.000 0.953 168 R CB -0.793 29.622 30.300 0.192 0.000 0.860 168 R HN 0.563 nan 8.270 nan 0.000 0.438 169 E N -0.394 119.828 120.200 0.037 0.000 2.118 169 E HA -0.131 4.219 4.350 0.000 0.000 0.195 169 E C 1.970 178.516 176.600 -0.090 0.000 0.992 169 E CA 1.608 57.999 56.400 -0.015 0.000 0.804 169 E CB -0.262 29.421 29.700 -0.029 0.000 0.741 169 E HN 0.225 nan 8.360 nan 0.000 0.458 170 V N 0.038 119.840 119.914 -0.186 0.000 2.261 170 V HA -0.223 3.897 4.120 0.000 0.000 0.246 170 V C 1.819 177.620 176.094 -0.488 0.000 1.047 170 V CA 1.739 63.810 62.300 -0.381 0.000 1.015 170 V CB -0.541 30.932 31.823 -0.584 0.000 0.642 170 V HN 0.200 nan 8.190 nan 0.000 0.446 171 F N 0.286 120.019 119.950 -0.362 0.000 2.407 171 F HA -0.035 4.492 4.527 0.000 0.000 0.299 171 F C 2.406 178.059 175.800 -0.244 0.000 1.097 171 F CA 1.460 59.172 58.000 -0.480 0.000 1.422 171 F CB -0.288 37.960 39.000 -1.254 0.000 1.067 171 F HN 0.202 nan 8.300 nan 0.000 0.539 172 E N 0.258 120.456 120.200 -0.005 0.000 2.076 172 E HA -0.202 4.148 4.350 0.000 0.000 0.190 172 E C 2.306 178.910 176.600 0.006 0.000 0.979 172 E CA 0.828 57.252 56.400 0.040 0.000 0.807 172 E CB -0.103 29.633 29.700 0.060 0.000 0.761 172 E HN 0.385 nan 8.360 nan 0.000 0.454 173 M N 0.042 119.626 119.600 -0.027 0.000 2.200 173 M HA -0.065 4.415 4.480 0.000 0.000 0.265 173 M C 2.111 178.369 176.300 -0.070 0.000 1.066 173 M CA 1.536 56.838 55.300 0.003 0.000 1.127 173 M CB 0.029 32.638 32.600 0.015 0.000 1.379 173 M HN 0.208 nan 8.290 nan 0.000 0.420 174 A N -0.521 122.212 122.820 -0.145 0.000 1.968 174 A HA -0.096 4.225 4.320 0.000 0.000 0.217 174 A C 1.986 179.469 177.584 -0.167 0.000 1.169 174 A CA 1.957 53.870 52.037 -0.207 0.000 0.638 174 A CB -1.031 17.840 19.000 -0.216 0.000 0.812 174 A HN 0.533 nan 8.150 nan 0.000 0.446 175 T N -0.790 113.720 114.554 -0.073 0.000 2.821 175 T HA -0.112 4.238 4.350 0.000 0.000 0.267 175 T C 2.057 176.724 174.700 -0.056 0.000 1.046 175 T CA 1.469 63.553 62.100 -0.027 0.000 1.139 175 T CB -0.172 68.719 68.868 0.039 0.000 0.871 175 T HN 0.545 nan 8.240 nan 0.000 0.454 176 R N 0.863 121.328 120.500 -0.058 0.000 2.066 176 R HA 0.018 4.358 4.340 0.000 0.000 0.232 176 R C 2.626 178.847 176.300 -0.131 0.000 1.131 176 R CA 1.335 57.417 56.100 -0.030 0.000 0.955 176 R CB -0.444 29.889 30.300 0.054 0.000 0.851 176 R HN 0.347 nan 8.270 nan 0.000 0.432 177 A N 0.399 122.961 122.820 -0.429 0.000 2.024 177 A HA -0.109 4.211 4.320 0.000 0.000 0.220 177 A C 2.221 179.550 177.584 -0.425 0.000 1.164 177 A CA 1.674 53.154 52.037 -0.928 0.000 0.643 177 A CB -0.588 17.284 19.000 -1.879 0.000 0.806 177 A HN 0.541 nan 8.150 nan 0.000 0.451 178 A N -0.453 122.210 122.820 -0.261 0.000 1.968 178 A HA 0.120 4.441 4.320 0.000 0.000 0.217 178 A C 1.982 179.520 177.584 -0.078 0.000 1.169 178 A CA 1.119 53.071 52.037 -0.141 0.000 0.638 178 A CB -0.436 18.510 19.000 -0.090 0.000 0.812 178 A HN 0.452 nan 8.150 nan 0.000 0.446 179 L N -0.377 120.811 121.223 -0.058 0.000 2.465 179 L HA -0.053 4.287 4.340 0.000 0.000 0.224 179 L C 1.751 178.619 176.870 -0.004 0.000 1.145 179 L CA 0.287 55.117 54.840 -0.017 0.000 0.834 179 L CB -0.302 41.757 42.059 0.001 0.000 0.944 179 L HN 0.579 nan 8.230 nan 0.000 0.451 180 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 180 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 180 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 180 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481