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 2qoz_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.655 174.600 0.092 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.020 63.200 -0.300 0.000 0.593 2 R N -0.097 120.451 120.500 0.080 0.000 1.804 2 R HA -0.297 4.043 4.340 -0.000 0.000 0.082 2 R C 1.693 178.047 176.300 0.090 0.000 0.945 2 R CA 2.637 58.776 56.100 0.065 0.000 1.841 2 R CB -2.414 27.897 30.300 0.017 0.000 0.352 2 R HN 1.264 nan 8.270 nan 0.000 0.703 3 V N -1.813 118.142 119.914 0.067 0.000 2.720 3 V HA -0.034 4.086 4.120 -0.000 0.000 0.256 3 V C 1.992 178.126 176.094 0.065 0.000 1.082 3 V CA 2.376 64.705 62.300 0.048 0.000 1.101 3 V CB -0.735 31.098 31.823 0.017 0.000 0.693 3 V HN 0.603 nan 8.190 nan 0.000 0.479 4 A N 0.688 123.589 122.820 0.136 0.000 1.970 4 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 4 A C 2.015 179.718 177.584 0.197 0.000 1.170 4 A CA 1.183 53.320 52.037 0.166 0.000 0.645 4 A CB -0.385 18.801 19.000 0.310 0.000 0.816 4 A HN 0.650 nan 8.150 nan 0.000 0.447 5 K N 0.669 121.206 120.400 0.227 0.000 2.745 5 K HA 0.417 4.737 4.320 -0.000 0.000 0.223 5 K C 0.148 176.830 176.600 0.137 0.000 1.057 5 K CA 0.086 56.490 56.287 0.194 0.000 1.217 5 K CB -0.004 32.625 32.500 0.215 0.000 0.993 5 K HN 0.391 nan 8.250 nan 0.000 0.478 6 A N 1.686 124.588 122.820 0.136 0.000 2.354 6 A HA 0.299 4.619 4.320 -0.000 0.000 0.269 6 A C -1.679 175.984 177.584 0.132 0.000 1.109 6 A CA -1.361 50.743 52.037 0.112 0.000 0.800 6 A CB 0.472 19.522 19.000 0.084 0.000 1.045 6 A HN 0.021 nan 8.150 nan 0.000 0.489 7 P HA -0.021 nan 4.420 nan 0.000 0.214 7 P C 0.949 178.307 177.300 0.097 0.000 1.162 7 P CA 2.038 65.186 63.100 0.079 0.000 0.879 7 P CB 0.030 31.763 31.700 0.055 0.000 0.786 8 V N -5.076 114.899 119.914 0.101 0.000 0.568 8 V HA -0.293 3.827 4.120 -0.000 0.000 0.092 8 V C 0.587 176.724 176.094 0.071 0.000 1.963 8 V CA 1.129 63.497 62.300 0.113 0.000 3.453 8 V CB -2.245 29.699 31.823 0.201 0.000 0.745 8 V HN 0.002 nan 8.190 nan 0.000 0.773 9 V N -1.268 118.680 119.914 0.056 0.000 3.501 9 V HA -0.145 3.975 4.120 -0.000 0.000 0.501 9 V C -0.262 175.857 176.094 0.042 0.000 0.682 9 V CA 0.620 62.946 62.300 0.042 0.000 2.051 9 V CB -0.404 31.440 31.823 0.034 0.000 2.483 9 V HN 1.348 nan 8.190 nan 0.000 0.508 10 V N 6.293 126.237 119.914 0.049 0.000 2.225 10 V HA 0.276 4.396 4.120 -0.000 0.000 0.264 10 V C -1.277 174.846 176.094 0.047 0.000 1.067 10 V CA -0.986 61.350 62.300 0.060 0.000 0.903 10 V CB 0.781 32.678 31.823 0.124 0.000 1.136 10 V HN 0.848 nan 8.190 nan 0.000 0.456 11 P HA 0.099 nan 4.420 nan 0.000 0.314 11 P C 0.218 177.527 177.300 0.015 0.000 1.376 11 P CA 0.265 63.376 63.100 0.017 0.000 0.821 11 P CB 0.449 32.154 31.700 0.008 0.000 1.691 12 A N -1.571 121.252 122.820 0.006 0.000 2.286 12 A HA 0.523 4.843 4.320 -0.000 0.000 0.286 12 A C 1.371 178.956 177.584 0.002 0.000 1.097 12 A CA 0.207 52.246 52.037 0.003 0.000 0.821 12 A CB -0.493 18.505 19.000 -0.002 0.000 1.076 12 A HN 0.757 nan 8.150 nan 0.000 0.490 13 G N -0.591 108.210 108.800 0.002 0.000 2.480 13 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 13 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 13 G C 0.732 175.636 174.900 0.007 0.000 1.073 13 G CA 1.082 46.182 45.100 0.001 0.000 0.643 13 G HN 2.302 nan 8.290 nan 0.000 0.525 14 V N -0.930 118.992 119.914 0.013 0.000 2.439 14 V HA 0.673 4.793 4.120 -0.000 0.000 0.271 14 V C 0.808 176.928 176.094 0.043 0.000 1.040 14 V CA 0.687 63.001 62.300 0.024 0.000 1.002 14 V CB 1.289 33.127 31.823 0.025 0.000 1.000 14 V HN 0.151 nan 8.190 nan 0.000 0.477 15 D N 2.966 123.393 120.400 0.045 0.000 2.414 15 D HA 0.213 4.853 4.640 -0.000 0.000 0.237 15 D C 0.384 176.751 176.300 0.111 0.000 0.975 15 D CA 1.136 55.175 54.000 0.065 0.000 0.917 15 D CB 0.175 41.000 40.800 0.042 0.000 1.061 15 D HN 0.616 nan 8.370 nan 0.000 0.480 16 V N 0.930 120.886 119.914 0.069 0.000 3.699 16 V HA -0.209 3.911 4.120 -0.000 0.000 0.464 16 V C -0.036 176.102 176.094 0.072 0.000 0.681 16 V CA 0.070 62.397 62.300 0.045 0.000 1.940 16 V CB -0.854 30.954 31.823 -0.025 0.000 2.368 16 V HN 0.221 nan 8.190 nan 0.000 0.496 17 K N 5.284 125.709 120.400 0.042 0.000 2.518 17 K HA 0.426 4.746 4.320 -0.000 0.000 0.244 17 K C 0.084 176.698 176.600 0.025 0.000 1.232 17 K CA -0.239 56.073 56.287 0.041 0.000 1.189 17 K CB 0.414 32.931 32.500 0.029 0.000 1.737 17 K HN 0.692 nan 8.250 nan 0.000 0.333 18 I N 2.308 122.890 120.570 0.021 0.000 2.406 18 I HA 0.134 4.304 4.170 -0.000 0.000 0.293 18 I C -1.179 174.943 176.117 0.008 0.000 1.101 18 I CA -0.235 61.061 61.300 -0.008 0.000 1.334 18 I CB 0.164 38.124 38.000 -0.067 0.000 1.421 18 I HN 0.422 nan 8.210 nan 0.000 0.513 19 N N 6.175 124.876 118.700 0.003 0.000 2.623 19 N HA 0.562 5.302 4.740 -0.000 0.000 0.256 19 N C 0.282 175.790 175.510 -0.003 0.000 1.045 19 N CA 0.370 53.422 53.050 0.004 0.000 0.863 19 N CB 1.762 40.254 38.487 0.007 0.000 1.182 19 N HN 0.909 nan 8.380 nan 0.000 0.523 20 G N 1.301 110.096 108.800 -0.009 0.000 2.779 20 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.284 20 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.284 20 G C 0.233 175.122 174.900 -0.018 0.000 1.326 20 G CA -0.167 44.926 45.100 -0.012 0.000 0.983 20 G HN 0.428 nan 8.290 nan 0.000 0.555 21 Q N 0.409 120.202 119.800 -0.012 0.000 2.159 21 Q HA 0.470 4.810 4.340 -0.000 0.000 0.217 21 Q C 0.289 176.288 176.000 -0.002 0.000 0.818 21 Q CA 0.430 56.225 55.803 -0.012 0.000 1.008 21 Q CB 1.512 30.243 28.738 -0.012 0.000 1.148 21 Q HN 0.561 nan 8.270 nan 0.000 0.491 22 V N 1.046 120.959 119.914 -0.001 0.000 2.628 22 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 22 V C -0.333 175.763 176.094 0.004 0.000 1.045 22 V CA -0.827 61.476 62.300 0.006 0.000 0.905 22 V CB 2.096 33.923 31.823 0.007 0.000 0.997 22 V HN -0.010 nan 8.190 nan 0.000 0.436 23 I N 2.036 122.612 120.570 0.011 0.000 2.548 23 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 23 I C -0.192 175.935 176.117 0.016 0.000 1.103 23 I CA -0.015 61.290 61.300 0.008 0.000 1.049 23 I CB 2.468 40.473 38.000 0.008 0.000 1.232 23 I HN 0.567 nan 8.210 nan 0.000 0.429 24 T N 6.681 121.245 114.554 0.016 0.000 3.053 24 T HA 0.506 4.856 4.350 -0.000 0.000 0.363 24 T C 0.013 174.727 174.700 0.023 0.000 1.239 24 T CA -0.322 61.791 62.100 0.021 0.000 1.071 24 T CB -0.239 68.640 68.868 0.019 0.000 1.089 24 T HN 0.134 nan 8.240 nan 0.000 0.527 25 I N 3.717 124.302 120.570 0.025 0.000 2.587 25 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 25 I C 0.710 176.842 176.117 0.024 0.000 1.134 25 I CA 0.150 61.466 61.300 0.026 0.000 1.410 25 I CB 0.211 38.228 38.000 0.029 0.000 1.392 25 I HN 0.240 nan 8.210 nan 0.000 0.545 26 K N 5.445 125.859 120.400 0.023 0.000 2.123 26 K HA 0.862 5.182 4.320 -0.000 0.000 0.259 26 K C -0.421 176.186 176.600 0.012 0.000 0.960 26 K CA -0.470 55.827 56.287 0.017 0.000 0.872 26 K CB 1.757 34.268 32.500 0.018 0.000 1.079 26 K HN 0.793 nan 8.250 nan 0.000 0.440 27 G N 2.407 111.210 108.800 0.005 0.000 2.361 27 G HA2 0.084 4.044 3.960 -0.000 0.000 0.299 27 G HA3 0.084 4.044 3.960 -0.000 0.000 0.299 27 G C -1.428 173.467 174.900 -0.008 0.000 1.544 27 G CA -0.827 44.271 45.100 -0.002 0.000 0.860 27 G HN 0.765 nan 8.290 nan 0.000 0.610 28 K N 0.518 120.910 120.400 -0.012 0.000 2.402 28 K HA 0.280 4.600 4.320 -0.000 0.000 0.265 28 K C 1.133 177.721 176.600 -0.020 0.000 0.978 28 K CA 1.016 57.294 56.287 -0.014 0.000 0.913 28 K CB 0.497 32.987 32.500 -0.017 0.000 0.954 28 K HN 1.199 nan 8.250 nan 0.000 0.511 29 N N -0.067 118.622 118.700 -0.018 0.000 3.078 29 N HA -0.212 4.528 4.740 -0.000 0.000 0.221 29 N C 0.092 175.596 175.510 -0.010 0.000 0.163 29 N CA 2.456 55.494 53.050 -0.020 0.000 3.866 29 N CB -1.781 36.682 38.487 -0.039 0.000 1.005 29 N HN 0.910 nan 8.380 nan 0.000 0.246 30 G N 0.449 109.241 108.800 -0.014 0.000 2.519 30 G HA2 0.347 4.306 3.960 -0.000 0.000 0.306 30 G HA3 0.347 4.306 3.960 -0.000 0.000 0.306 30 G C -0.497 174.409 174.900 0.010 0.000 0.965 30 G CA -0.113 44.989 45.100 0.005 0.000 1.291 30 G HN 0.438 nan 8.290 nan 0.000 0.450 31 E N 2.187 122.395 120.200 0.013 0.000 2.127 31 E HA 0.265 4.615 4.350 -0.000 0.000 0.295 31 E C 0.880 177.490 176.600 0.017 0.000 1.155 31 E CA 0.182 56.589 56.400 0.012 0.000 1.201 31 E CB -0.757 28.949 29.700 0.011 0.000 1.083 31 E HN 0.539 nan 8.360 nan 0.000 0.472 32 L N 0.187 121.420 121.223 0.017 0.000 0.586 32 L HA -0.244 4.096 4.340 -0.000 0.000 0.356 32 L C -0.377 176.510 176.870 0.027 0.000 1.004 32 L CA 0.871 55.723 54.840 0.020 0.000 1.223 32 L CB -0.774 41.296 42.059 0.017 0.000 0.012 32 L HN 0.505 nan 8.230 nan 0.000 0.092 33 T N -0.468 114.103 114.554 0.029 0.000 3.293 33 T HA 0.684 5.034 4.350 -0.000 0.000 0.320 33 T C -0.925 173.792 174.700 0.029 0.000 0.995 33 T CA -1.296 60.825 62.100 0.034 0.000 1.041 33 T CB 1.904 70.801 68.868 0.047 0.000 1.058 33 T HN 0.678 nan 8.240 nan 0.000 0.453 34 R N 1.817 122.332 120.500 0.025 0.000 2.589 34 R HA 0.891 5.231 4.340 -0.000 0.000 0.293 34 R C -0.897 175.415 176.300 0.020 0.000 0.963 34 R CA -0.737 55.376 56.100 0.021 0.000 0.905 34 R CB 1.060 31.370 30.300 0.017 0.000 1.144 34 R HN 0.688 nan 8.270 nan 0.000 0.459 35 T N 1.826 116.392 114.554 0.020 0.000 2.843 35 T HA 0.525 4.875 4.350 -0.000 0.000 0.302 35 T C -0.777 173.932 174.700 0.016 0.000 1.232 35 T CA -0.760 61.351 62.100 0.017 0.000 1.009 35 T CB 1.582 70.462 68.868 0.019 0.000 1.254 35 T HN 0.200 nan 8.240 nan 0.000 0.504 36 L N 1.973 123.202 121.223 0.011 0.000 2.303 36 L HA 0.676 5.016 4.340 -0.000 0.000 0.266 36 L C 0.199 177.072 176.870 0.004 0.000 1.011 36 L CA -0.821 54.024 54.840 0.008 0.000 0.818 36 L CB 1.708 43.771 42.059 0.007 0.000 1.326 36 L HN 0.655 nan 8.230 nan 0.000 0.435 37 N N 0.261 118.959 118.700 -0.002 0.000 3.364 37 N HA 0.460 5.200 4.740 -0.000 0.000 0.337 37 N C -0.139 175.352 175.510 -0.032 0.000 1.448 37 N CA -0.049 52.990 53.050 -0.017 0.000 0.645 37 N CB 1.317 39.794 38.487 -0.017 0.000 1.938 37 N HN 0.721 nan 8.380 nan 0.000 0.541 38 D N -2.353 117.999 120.400 -0.080 0.000 1.068 38 D HA 0.034 4.674 4.640 -0.000 0.000 0.853 38 D C 0.088 176.182 176.300 -0.343 0.000 0.459 38 D CA 0.243 54.181 54.000 -0.103 0.000 1.343 38 D CB -0.020 40.763 40.800 -0.028 0.000 1.269 38 D HN 0.400 nan 8.370 nan 0.000 0.405 39 A N 1.072 123.638 122.820 -0.424 0.000 2.653 39 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 39 A C 0.313 177.683 177.584 -0.356 0.000 1.211 39 A CA 0.078 51.684 52.037 -0.718 0.000 0.991 39 A CB 0.766 19.164 19.000 -1.002 0.000 1.252 39 A HN 0.090 nan 8.150 nan 0.000 0.593 40 V N 0.708 120.506 119.914 -0.194 0.000 2.775 40 V HA 0.259 4.379 4.120 -0.000 0.000 0.299 40 V C 0.549 176.600 176.094 -0.072 0.000 1.062 40 V CA -0.004 62.251 62.300 -0.076 0.000 1.063 40 V CB 1.247 33.094 31.823 0.040 0.000 0.994 40 V HN 0.433 nan 8.190 nan 0.000 0.483 41 E N 2.199 122.364 120.200 -0.057 0.000 2.674 41 E HA 0.254 4.604 4.350 -0.000 0.000 0.240 41 E C -0.467 176.025 176.600 -0.180 0.000 1.213 41 E CA -0.192 56.140 56.400 -0.112 0.000 1.357 41 E CB 0.965 30.581 29.700 -0.140 0.000 1.467 41 E HN 0.541 nan 8.360 nan 0.000 0.448 42 V N 2.543 122.346 119.914 -0.186 0.000 2.493 42 V HA 0.127 4.247 4.120 -0.000 0.000 0.292 42 V C -0.484 175.375 176.094 -0.392 0.000 1.016 42 V CA 0.631 62.636 62.300 -0.492 0.000 1.097 42 V CB 0.159 31.840 31.823 -0.235 0.000 0.947 42 V HN 0.357 nan 8.190 nan 0.000 0.479 43 K N 4.957 125.068 120.400 -0.482 0.000 2.466 43 K HA 0.459 4.779 4.320 -0.000 0.000 0.260 43 K C 0.062 176.498 176.600 -0.274 0.000 1.011 43 K CA -0.993 55.126 56.287 -0.279 0.000 0.871 43 K CB 1.717 34.105 32.500 -0.187 0.000 1.404 43 K HN 0.627 nan 8.250 nan 0.000 0.450 44 H N 0.370 119.350 119.070 -0.149 0.000 2.355 44 H HA 0.113 4.669 4.556 -0.000 0.000 0.312 44 H C 1.245 176.519 175.328 -0.090 0.000 1.051 44 H CA 1.917 57.898 56.048 -0.110 0.000 1.389 44 H CB 0.673 30.389 29.762 -0.076 0.000 1.455 44 H HN 0.843 nan 8.280 nan 0.000 0.575 45 A N 0.365 123.232 122.820 0.077 0.000 1.260 45 A HA -0.394 3.926 4.320 -0.000 0.000 0.276 45 A C 1.025 178.619 177.584 0.016 0.000 1.132 45 A CA 2.938 54.986 52.037 0.020 0.000 1.094 45 A CB -1.748 17.250 19.000 -0.003 0.000 1.471 45 A HN 0.602 nan 8.150 nan 0.000 0.723 46 D N -2.079 118.342 120.400 0.034 0.000 3.612 46 D HA 0.387 5.027 4.640 -0.000 0.000 0.152 46 D C 0.246 176.570 176.300 0.040 0.000 1.365 46 D CA 0.223 54.229 54.000 0.010 0.000 1.440 46 D CB -0.598 40.205 40.800 0.004 0.000 1.533 46 D HN 0.758 nan 8.370 nan 0.000 0.347 47 N N -0.257 118.465 118.700 0.036 0.000 2.378 47 N HA 0.246 4.986 4.740 -0.000 0.000 0.243 47 N C -0.603 174.947 175.510 0.066 0.000 1.137 47 N CA -0.200 52.881 53.050 0.051 0.000 0.862 47 N CB 0.263 38.764 38.487 0.023 0.000 1.116 47 N HN 0.516 nan 8.380 nan 0.000 0.499 48 T N -3.681 110.920 114.554 0.077 0.000 2.716 48 T HA 0.610 4.960 4.350 -0.000 0.000 0.286 48 T C -1.180 173.518 174.700 -0.004 0.000 1.052 48 T CA -0.964 61.160 62.100 0.041 0.000 1.024 48 T CB 1.298 70.182 68.868 0.025 0.000 1.349 48 T HN -0.018 nan 8.240 nan 0.000 0.525 49 L N 1.164 122.353 121.223 -0.057 0.000 2.385 49 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 49 L C -0.167 176.525 176.870 -0.297 0.000 0.990 49 L CA -0.050 54.655 54.840 -0.225 0.000 0.821 49 L CB 2.130 44.083 42.059 -0.176 0.000 1.279 49 L HN 1.052 nan 8.230 nan 0.000 0.412 50 T N 3.352 117.612 114.554 -0.489 0.000 2.943 50 T HA 0.706 5.056 4.350 -0.000 0.000 0.284 50 T C -1.086 173.124 174.700 -0.816 0.000 1.015 50 T CA -0.179 61.674 62.100 -0.411 0.000 1.042 50 T CB 0.946 69.669 68.868 -0.242 0.000 1.055 50 T HN 0.215 nan 8.240 nan 0.000 0.500 51 F N 0.282 120.186 119.950 -0.077 0.000 2.630 51 F HA 0.611 5.138 4.527 -0.000 0.000 0.325 51 F C 0.381 176.083 175.800 -0.163 0.000 1.184 51 F CA -0.650 57.287 58.000 -0.104 0.000 1.011 51 F CB 2.131 41.087 39.000 -0.073 0.000 1.268 51 F HN 0.891 nan 8.300 nan 0.000 0.480 52 G N 2.440 111.199 108.800 -0.068 0.000 2.690 52 G HA2 0.734 4.694 3.960 -0.000 0.000 0.291 52 G HA3 0.734 4.694 3.960 -0.000 0.000 0.291 52 G C -3.431 171.266 174.900 -0.339 0.000 1.403 52 G CA -2.027 42.904 45.100 -0.281 0.000 0.864 52 G HN 0.173 nan 8.290 nan 0.000 0.480 53 P HA 0.242 nan 4.420 nan 0.000 0.272 53 P C -0.418 176.726 177.300 -0.261 0.000 1.223 53 P CA -0.334 62.500 63.100 -0.442 0.000 0.784 53 P CB 0.574 31.862 31.700 -0.687 0.000 0.923 54 R N 2.383 122.758 120.500 -0.207 0.000 2.265 54 R HA 0.175 4.515 4.340 -0.000 0.000 0.319 54 R C -0.457 175.882 176.300 0.066 0.000 1.006 54 R CA -0.430 55.587 56.100 -0.138 0.000 0.880 54 R CB 0.355 30.424 30.300 -0.385 0.000 1.077 54 R HN 0.500 nan 8.270 nan 0.000 0.454 55 D N 1.846 122.283 120.400 0.063 0.000 2.479 55 D HA 0.044 4.684 4.640 -0.000 0.000 0.257 55 D C 1.017 177.422 176.300 0.175 0.000 1.230 55 D CA 1.169 55.227 54.000 0.096 0.000 0.912 55 D CB 0.518 41.351 40.800 0.054 0.000 1.130 55 D HN 0.825 nan 8.370 nan 0.000 0.515 56 G N 2.477 111.370 108.800 0.155 0.000 2.173 56 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.174 56 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.174 56 G C -0.627 174.265 174.900 -0.014 0.000 1.025 56 G CA -0.622 44.520 45.100 0.069 0.000 0.706 56 G HN 0.438 nan 8.290 nan 0.000 0.499 57 Y N -0.530 119.780 120.300 0.017 0.000 2.349 57 Y HA 0.584 5.134 4.550 -0.000 0.000 0.324 57 Y C 1.240 177.166 175.900 0.044 0.000 1.005 57 Y CA -0.012 58.102 58.100 0.023 0.000 1.240 57 Y CB 1.474 39.941 38.460 0.011 0.000 1.117 57 Y HN 0.266 nan 8.280 nan 0.000 0.463 58 A N 1.591 124.478 122.820 0.112 0.000 1.940 58 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 58 A C 1.724 179.393 177.584 0.140 0.000 1.176 58 A CA 2.114 54.213 52.037 0.104 0.000 0.631 58 A CB -0.289 18.742 19.000 0.051 0.000 0.814 58 A HN 0.799 nan 8.150 nan 0.000 0.446 59 D N -0.043 120.456 120.400 0.165 0.000 2.324 59 D HA 0.141 4.781 4.640 -0.000 0.000 0.235 59 D C 0.958 177.362 176.300 0.173 0.000 1.095 59 D CA 0.538 54.631 54.000 0.156 0.000 0.871 59 D CB -0.878 40.010 40.800 0.147 0.000 0.906 59 D HN 0.300 nan 8.370 nan 0.000 0.522 60 G N -0.628 108.295 108.800 0.206 0.000 2.744 60 G HA2 0.093 4.053 3.960 -0.000 0.000 0.257 60 G HA3 0.093 4.053 3.960 -0.000 0.000 0.257 60 G C 0.131 175.174 174.900 0.238 0.000 1.244 60 G CA 0.193 45.384 45.100 0.151 0.000 0.916 60 G HN 0.332 nan 8.290 nan 0.000 0.564 61 W N -1.633 119.682 121.300 0.025 0.000 1.739 61 W HA -0.371 4.289 4.660 -0.000 0.000 0.293 61 W C 2.593 179.115 176.519 0.005 0.000 1.858 61 W CA 2.903 60.259 57.345 0.018 0.000 2.194 61 W CB -1.623 27.850 29.460 0.021 0.000 0.951 61 W HN 0.836 nan 8.180 nan 0.000 0.448 62 A N -1.071 121.934 122.820 0.309 0.000 1.997 62 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 62 A C 1.591 179.228 177.584 0.089 0.000 1.172 62 A CA 2.670 54.803 52.037 0.159 0.000 0.645 62 A CB -0.806 18.262 19.000 0.113 0.000 0.813 62 A HN 0.566 nan 8.150 nan 0.000 0.454 63 Q N -0.791 119.054 119.800 0.075 0.000 2.167 63 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 63 Q C 2.155 178.143 176.000 -0.021 0.000 0.970 63 Q CA 1.646 57.459 55.803 0.017 0.000 0.855 63 Q CB -0.526 28.213 28.738 0.002 0.000 0.911 63 Q HN 0.637 nan 8.270 nan 0.000 0.438 64 A N -0.675 122.137 122.820 -0.014 0.000 1.854 64 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 64 A C 2.247 179.781 177.584 -0.084 0.000 1.192 64 A CA 1.377 53.391 52.037 -0.039 0.000 0.611 64 A CB -1.286 17.684 19.000 -0.050 0.000 0.832 64 A HN 0.468 nan 8.150 nan 0.000 0.442 65 G N -1.165 107.635 108.800 -0.000 0.000 2.476 65 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 65 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 65 G C 1.688 176.532 174.900 -0.093 0.000 1.164 65 G CA 1.866 46.952 45.100 -0.025 0.000 0.768 65 G HN 0.492 nan 8.290 nan 0.000 0.560 66 T N 0.549 115.068 114.554 -0.059 0.000 2.929 66 T HA 0.129 4.479 4.350 -0.000 0.000 0.271 66 T C 2.316 176.943 174.700 -0.121 0.000 1.085 66 T CA 1.926 63.985 62.100 -0.069 0.000 1.125 66 T CB -0.294 68.554 68.868 -0.034 0.000 0.874 66 T HN 0.334 nan 8.240 nan 0.000 0.494 67 A N 0.295 123.009 122.820 -0.177 0.000 2.220 67 A HA 0.322 4.642 4.320 -0.000 0.000 0.211 67 A C 2.279 179.531 177.584 -0.554 0.000 1.176 67 A CA -0.006 51.884 52.037 -0.245 0.000 0.834 67 A CB -0.261 18.645 19.000 -0.156 0.000 0.868 67 A HN 0.234 nan 8.150 nan 0.000 0.488 68 R N 0.574 120.682 120.500 -0.653 0.000 2.078 68 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 68 R C 2.307 178.286 176.300 -0.535 0.000 1.149 68 R CA 1.774 57.275 56.100 -0.998 0.000 0.916 68 R CB -1.023 28.971 30.300 -0.509 0.000 0.821 68 R HN 0.381 nan 8.270 nan 0.000 0.434 69 A N 2.200 124.861 122.820 -0.265 0.000 1.978 69 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 69 A C 2.248 179.767 177.584 -0.109 0.000 1.170 69 A CA 1.202 53.161 52.037 -0.131 0.000 0.636 69 A CB -0.683 18.271 19.000 -0.076 0.000 0.810 69 A HN 0.383 nan 8.150 nan 0.000 0.448 70 L N -0.520 120.614 121.223 -0.148 0.000 2.013 70 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 70 L C 2.306 179.141 176.870 -0.057 0.000 1.073 70 L CA 1.878 56.661 54.840 -0.095 0.000 0.753 70 L CB -0.788 41.207 42.059 -0.108 0.000 0.890 70 L HN 0.318 nan 8.230 nan 0.000 0.432 71 L N -0.090 121.073 121.223 -0.101 0.000 2.044 71 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 71 L C 2.446 179.345 176.870 0.048 0.000 1.075 71 L CA 1.709 56.559 54.840 0.018 0.000 0.747 71 L CB -1.547 40.610 42.059 0.162 0.000 0.903 71 L HN 0.487 nan 8.230 nan 0.000 0.435 72 N N 0.431 119.141 118.700 0.018 0.000 2.104 72 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 72 N C 1.893 177.443 175.510 0.067 0.000 1.024 72 N CA 2.070 55.148 53.050 0.047 0.000 0.853 72 N CB 0.153 38.655 38.487 0.025 0.000 1.008 72 N HN 0.419 nan 8.380 nan 0.000 0.424 73 S N 0.671 116.422 115.700 0.085 0.000 2.383 73 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 73 S C 2.274 177.029 174.600 0.258 0.000 1.030 73 S CA 1.349 59.672 58.200 0.205 0.000 1.002 73 S CB -0.521 62.771 63.200 0.154 0.000 0.829 73 S HN 0.358 nan 8.310 nan 0.000 0.467 74 M N 1.088 120.778 119.600 0.149 0.000 2.080 74 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 74 M C 2.357 178.699 176.300 0.071 0.000 1.068 74 M CA 1.633 57.009 55.300 0.126 0.000 1.109 74 M CB -0.945 31.703 32.600 0.080 0.000 1.342 74 M HN 0.232 nan 8.290 nan 0.000 0.405 75 V N 1.052 120.993 119.914 0.045 0.000 2.287 75 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 75 V C 2.384 178.443 176.094 -0.059 0.000 1.053 75 V CA 1.610 63.913 62.300 0.004 0.000 1.027 75 V CB -0.802 31.030 31.823 0.016 0.000 0.646 75 V HN 0.411 nan 8.190 nan 0.000 0.447 76 I N 1.211 121.732 120.570 -0.081 0.000 2.335 76 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 76 I C 2.556 178.369 176.117 -0.505 0.000 1.129 76 I CA 1.987 63.140 61.300 -0.244 0.000 1.402 76 I CB -2.172 35.698 38.000 -0.216 0.000 1.069 76 I HN 0.391 nan 8.210 nan 0.000 0.424 77 G N 1.479 110.030 108.800 -0.416 0.000 2.394 77 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 77 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 77 G C 1.544 176.336 174.900 -0.181 0.000 1.176 77 G CA 1.094 45.967 45.100 -0.378 0.000 0.786 77 G HN 0.410 nan 8.290 nan 0.000 0.533 78 V N -1.157 118.702 119.914 -0.090 0.000 3.592 78 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 78 V C 1.398 177.449 176.094 -0.073 0.000 1.228 78 V CA 1.377 63.644 62.300 -0.055 0.000 1.173 78 V CB -0.660 31.152 31.823 -0.018 0.000 0.873 78 V HN 0.204 nan 8.190 nan 0.000 0.476 79 T N -0.498 113.983 114.554 -0.122 0.000 2.638 79 T HA 0.215 4.564 4.350 -0.000 0.000 0.169 79 T C 1.317 175.938 174.700 -0.131 0.000 0.790 79 T CA 0.234 62.270 62.100 -0.107 0.000 1.151 79 T CB 0.080 68.887 68.868 -0.101 0.000 2.581 79 T HN 0.271 nan 8.240 nan 0.000 0.391 80 E N 1.007 121.107 120.200 -0.167 0.000 2.274 80 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 80 E C 1.287 177.763 176.600 -0.206 0.000 0.996 80 E CA 0.973 57.278 56.400 -0.158 0.000 0.840 80 E CB -0.360 29.253 29.700 -0.145 0.000 0.772 80 E HN 0.711 nan 8.360 nan 0.000 0.491 81 G N 0.271 108.860 108.800 -0.351 0.000 2.484 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 81 G C -0.716 173.785 174.900 -0.665 0.000 1.250 81 G CA -0.334 44.533 45.100 -0.389 0.000 0.926 81 G HN 0.104 nan 8.290 nan 0.000 0.581 82 F N 0.661 120.600 119.950 -0.018 0.000 2.613 82 F HA 0.671 5.198 4.527 -0.000 0.000 0.310 82 F C 1.171 176.954 175.800 -0.028 0.000 1.085 82 F CA 0.150 58.135 58.000 -0.024 0.000 0.945 82 F CB 1.855 40.839 39.000 -0.027 0.000 1.298 82 F HN 0.976 nan 8.300 nan 0.000 0.455 83 T N -0.827 113.848 114.554 0.202 0.000 2.885 83 T HA 0.460 4.810 4.350 -0.000 0.000 0.356 83 T C 0.342 175.070 174.700 0.046 0.000 1.137 83 T CA 0.442 62.592 62.100 0.083 0.000 1.014 83 T CB 1.006 69.903 68.868 0.047 0.000 1.410 83 T HN 0.787 nan 8.240 nan 0.000 0.532 84 K N -1.304 119.099 120.400 0.005 0.000 3.108 84 K HA 0.029 4.349 4.320 -0.000 0.000 0.270 84 K C -0.815 175.775 176.600 -0.017 0.000 2.640 84 K CA 0.046 56.324 56.287 -0.016 0.000 1.551 84 K CB -0.878 31.631 32.500 0.014 0.000 2.885 84 K HN 0.860 nan 8.250 nan 0.000 0.433 85 K N 3.248 123.656 120.400 0.014 0.000 5.167 85 K HA -0.199 4.121 4.320 -0.000 0.000 0.510 85 K C -0.840 175.802 176.600 0.071 0.000 1.254 85 K CA 0.814 57.120 56.287 0.031 0.000 1.209 85 K CB -1.421 31.090 32.500 0.019 0.000 1.889 85 K HN 0.488 nan 8.250 nan 0.000 0.302 86 L N 3.302 124.580 121.223 0.092 0.000 2.504 86 L HA 0.191 4.531 4.340 -0.000 0.000 0.265 86 L C -0.103 176.822 176.870 0.092 0.000 0.975 86 L CA -0.544 54.384 54.840 0.146 0.000 0.864 86 L CB 1.498 43.672 42.059 0.191 0.000 1.212 86 L HN 0.790 nan 8.230 nan 0.000 0.416 87 Q N 4.173 124.023 119.800 0.084 0.000 2.245 87 Q HA 0.695 5.035 4.340 -0.000 0.000 0.256 87 Q C -1.209 174.822 176.000 0.051 0.000 0.942 87 Q CA -0.959 54.877 55.803 0.055 0.000 0.896 87 Q CB 2.585 31.348 28.738 0.043 0.000 1.272 87 Q HN 0.530 nan 8.270 nan 0.000 0.442 88 L N -0.068 121.183 121.223 0.046 0.000 2.319 88 L HA 0.805 5.145 4.340 -0.000 0.000 0.267 88 L C -0.508 176.375 176.870 0.021 0.000 1.011 88 L CA -0.787 54.089 54.840 0.060 0.000 0.818 88 L CB 1.381 43.502 42.059 0.103 0.000 1.316 88 L HN 0.568 nan 8.230 nan 0.000 0.432 89 V N -0.152 119.758 119.914 -0.007 0.000 6.597 89 V HA 0.917 5.037 4.120 -0.000 0.000 0.271 89 V C 1.155 176.978 176.094 -0.452 0.000 1.646 89 V CA 0.044 62.262 62.300 -0.136 0.000 0.583 89 V CB -0.233 31.531 31.823 -0.099 0.000 1.516 89 V HN 1.400 nan 8.190 nan 0.000 0.369 90 G N -0.500 107.894 108.800 -0.676 0.000 2.692 90 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.248 90 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.248 90 G C 0.265 174.655 174.900 -0.849 0.000 1.340 90 G CA 0.673 44.913 45.100 -1.433 0.000 0.896 90 G HN 1.571 nan 8.290 nan 0.000 0.570 91 V N -2.255 117.265 119.914 -0.657 0.000 3.613 91 V HA 0.717 4.837 4.120 -0.000 0.000 0.181 91 V C 2.647 178.768 176.094 0.045 0.000 1.225 91 V CA 1.591 63.803 62.300 -0.146 0.000 1.450 91 V CB -0.727 31.095 31.823 -0.002 0.000 1.447 91 V HN 2.208 nan 8.190 nan 0.000 0.460 92 G N -1.612 107.297 108.800 0.182 0.000 3.079 92 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.205 92 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.205 92 G C 0.881 175.947 174.900 0.277 0.000 1.203 92 G CA 0.320 45.530 45.100 0.184 0.000 0.929 92 G HN 0.707 nan 8.290 nan 0.000 0.498 93 Y N 0.832 121.144 120.300 0.020 0.000 2.114 93 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 93 Y C 2.197 178.093 175.900 -0.007 0.000 1.143 93 Y CA 0.563 58.670 58.100 0.012 0.000 1.135 93 Y CB -0.084 38.385 38.460 0.016 0.000 0.980 93 Y HN 0.322 nan 8.280 nan 0.000 0.499 94 R N 0.217 120.823 120.500 0.177 0.000 3.349 94 R HA -0.239 4.101 4.340 -0.000 0.000 0.642 94 R C -0.218 176.112 176.300 0.050 0.000 0.241 94 R CA 0.848 56.997 56.100 0.082 0.000 1.971 94 R CB -1.581 28.752 30.300 0.056 0.000 0.807 94 R HN 0.314 nan 8.270 nan 0.000 0.642 95 A N -1.302 121.530 122.820 0.019 0.000 4.208 95 A HA 0.906 5.226 4.320 -0.000 0.000 0.243 95 A C -0.236 177.339 177.584 -0.016 0.000 0.946 95 A CA 0.392 52.425 52.037 -0.007 0.000 0.652 95 A CB 0.463 19.460 19.000 -0.005 0.000 1.617 95 A HN 1.549 nan 8.150 nan 0.000 0.824 96 A N -2.989 119.817 122.820 -0.022 0.000 2.597 96 A HA 0.530 4.850 4.320 -0.000 0.000 0.117 96 A C -0.230 177.340 177.584 -0.023 0.000 1.465 96 A CA 0.929 52.953 52.037 -0.022 0.000 2.326 96 A CB -0.730 18.253 19.000 -0.029 0.000 2.358 96 A HN 2.144 nan 8.150 nan 0.000 1.040 97 V N 1.151 121.044 119.914 -0.034 0.000 3.677 97 V HA -0.140 3.980 4.120 -0.000 0.000 0.479 97 V C -0.385 175.692 176.094 -0.027 0.000 0.682 97 V CA 1.684 63.962 62.300 -0.035 0.000 1.977 97 V CB -1.658 30.148 31.823 -0.029 0.000 2.402 97 V HN 0.735 nan 8.190 nan 0.000 0.501 98 K N 3.198 123.580 120.400 -0.029 0.000 3.271 98 K HA 0.570 4.890 4.320 -0.000 0.000 0.192 98 K C 0.995 177.581 176.600 -0.023 0.000 1.108 98 K CA 0.171 56.445 56.287 -0.021 0.000 0.902 98 K CB 1.296 33.785 32.500 -0.017 0.000 0.889 98 K HN 1.258 nan 8.250 nan 0.000 0.520 99 G N 1.929 110.714 108.800 -0.026 0.000 2.604 99 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.205 99 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.205 99 G C 0.458 175.336 174.900 -0.036 0.000 1.186 99 G CA 0.338 45.423 45.100 -0.025 0.000 0.753 99 G HN 0.479 nan 8.290 nan 0.000 0.526 100 N N -1.061 117.611 118.700 -0.047 0.000 1.848 100 N HA 0.056 4.796 4.740 -0.000 0.000 0.236 100 N C 0.347 175.800 175.510 -0.094 0.000 1.427 100 N CA 1.125 54.132 53.050 -0.071 0.000 0.732 100 N CB -0.184 38.267 38.487 -0.060 0.000 1.067 100 N HN 1.383 nan 8.380 nan 0.000 0.540 101 V N 1.129 121.003 119.914 -0.066 0.000 2.240 101 V HA 0.558 4.677 4.120 -0.000 0.000 0.265 101 V C 0.501 176.560 176.094 -0.058 0.000 1.073 101 V CA -0.913 61.351 62.300 -0.060 0.000 0.857 101 V CB -0.218 31.587 31.823 -0.029 0.000 1.114 101 V HN 0.082 nan 8.190 nan 0.000 0.469 102 I N 3.811 124.331 120.570 -0.082 0.000 2.705 102 I HA 0.021 4.191 4.170 -0.000 0.000 0.291 102 I C 1.186 177.256 176.117 -0.078 0.000 1.146 102 I CA 0.422 61.675 61.300 -0.078 0.000 1.383 102 I CB -0.246 37.697 38.000 -0.096 0.000 1.454 102 I HN 0.663 nan 8.210 nan 0.000 0.581 103 N N 8.622 127.288 118.700 -0.057 0.000 2.454 103 N HA 0.078 4.818 4.740 -0.000 0.000 0.285 103 N C -0.632 174.833 175.510 -0.076 0.000 1.233 103 N CA 0.052 53.070 53.050 -0.054 0.000 1.036 103 N CB 0.285 38.755 38.487 -0.029 0.000 1.423 103 N HN 0.551 nan 8.380 nan 0.000 0.495 104 L N 1.508 122.654 121.223 -0.127 0.000 2.357 104 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 104 L C 0.398 177.167 176.870 -0.169 0.000 1.080 104 L CA -0.514 54.230 54.840 -0.159 0.000 0.803 104 L CB 1.519 43.421 42.059 -0.263 0.000 1.174 104 L HN 0.295 nan 8.230 nan 0.000 0.443 105 S N 3.182 118.799 115.700 -0.139 0.000 2.385 105 S HA 0.397 4.867 4.470 -0.000 0.000 0.191 105 S C -0.656 173.865 174.600 -0.132 0.000 1.196 105 S CA -0.575 57.549 58.200 -0.127 0.000 1.178 105 S CB 0.409 63.582 63.200 -0.046 0.000 1.258 105 S HN 0.423 nan 8.310 nan 0.000 0.430 106 L N 1.069 122.122 121.223 -0.284 0.000 2.321 106 L HA 0.770 5.110 4.340 -0.000 0.000 0.272 106 L C 1.290 177.884 176.870 -0.462 0.000 1.050 106 L CA -0.766 53.662 54.840 -0.686 0.000 0.893 106 L CB 0.040 41.557 42.059 -0.903 0.000 1.272 106 L HN 0.659 nan 8.230 nan 0.000 0.435 107 G N 1.494 110.153 108.800 -0.234 0.000 2.674 107 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.236 107 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.236 107 G C 0.277 175.226 174.900 0.081 0.000 1.178 107 G CA 0.136 45.234 45.100 -0.003 0.000 0.721 107 G HN 0.405 nan 8.290 nan 0.000 0.515 108 F N 2.398 122.253 119.950 -0.159 0.000 2.642 108 F HA 0.272 4.799 4.527 -0.000 0.000 0.371 108 F C 2.016 177.803 175.800 -0.022 0.000 1.120 108 F CA 0.593 58.528 58.000 -0.108 0.000 1.331 108 F CB 0.665 39.501 39.000 -0.273 0.000 1.044 108 F HN 0.336 nan 8.300 nan 0.000 0.594 109 S N 2.797 118.642 115.700 0.241 0.000 2.881 109 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 109 S C -0.133 174.680 174.600 0.355 0.000 0.965 109 S CA 0.406 58.744 58.200 0.230 0.000 0.998 109 S CB -1.316 61.972 63.200 0.147 0.000 0.795 109 S HN 0.804 nan 8.310 nan 0.000 0.518 110 H N -3.512 115.635 119.070 0.129 0.000 2.935 110 H HA 0.454 5.010 4.556 -0.000 0.000 0.297 110 H C -3.657 171.726 175.328 0.092 0.000 1.423 110 H CA -1.670 54.437 56.048 0.098 0.000 1.161 110 H CB -0.336 29.481 29.762 0.091 0.000 1.841 110 H HN -0.031 nan 8.280 nan 0.000 0.506 111 P HA 0.154 nan 4.420 nan 0.000 0.302 111 P C 0.403 177.610 177.300 -0.155 0.000 1.301 111 P CA 0.131 63.196 63.100 -0.058 0.000 0.770 111 P CB 0.719 32.430 31.700 0.019 0.000 1.458 112 V N -3.119 116.740 119.914 -0.092 0.000 4.732 112 V HA 0.079 4.199 4.120 -0.000 0.000 0.145 112 V C -0.808 175.277 176.094 -0.015 0.000 1.249 112 V CA 0.275 62.527 62.300 -0.080 0.000 1.164 112 V CB -0.600 31.102 31.823 -0.200 0.000 1.415 112 V HN 0.493 nan 8.190 nan 0.000 0.617 113 D N 1.604 121.977 120.400 -0.046 0.000 2.778 113 D HA -0.190 4.450 4.640 -0.000 0.000 0.246 113 D C 0.109 176.427 176.300 0.030 0.000 1.107 113 D CA 0.897 54.889 54.000 -0.014 0.000 0.732 113 D CB -1.219 39.587 40.800 0.009 0.000 1.055 113 D HN 0.819 nan 8.370 nan 0.000 0.429 114 H N 1.296 120.282 119.070 -0.140 0.000 2.975 114 H HA 0.091 4.647 4.556 -0.000 0.000 0.303 114 H C 0.916 176.200 175.328 -0.073 0.000 1.023 114 H CA -0.335 55.640 56.048 -0.121 0.000 1.473 114 H CB 0.822 30.425 29.762 -0.264 0.000 1.498 114 H HN 0.116 nan 8.280 nan 0.000 0.549 115 Q N 5.119 124.892 119.800 -0.046 0.000 2.293 115 Q HA 0.165 4.505 4.340 -0.000 0.000 0.251 115 Q C -1.298 174.499 176.000 -0.338 0.000 0.930 115 Q CA -0.680 55.033 55.803 -0.149 0.000 0.893 115 Q CB 1.588 30.310 28.738 -0.027 0.000 1.215 115 Q HN 0.489 nan 8.270 nan 0.000 0.425 116 L N 4.468 125.541 121.223 -0.250 0.000 2.343 116 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 116 L C -1.456 175.352 176.870 -0.103 0.000 1.056 116 L CA -1.524 53.184 54.840 -0.220 0.000 0.804 116 L CB 0.788 42.748 42.059 -0.165 0.000 1.203 116 L HN 0.575 nan 8.230 nan 0.000 0.440 117 P HA -0.101 nan 4.420 nan 0.000 0.199 117 P C 0.112 177.400 177.300 -0.021 0.000 1.085 117 P CA 1.947 65.032 63.100 -0.025 0.000 0.924 117 P CB 0.340 32.035 31.700 -0.008 0.000 0.736 118 A N -3.723 119.088 122.820 -0.015 0.000 2.511 118 A HA 0.265 4.585 4.320 -0.000 0.000 0.201 118 A C 1.719 179.302 177.584 -0.001 0.000 1.628 118 A CA 0.413 52.445 52.037 -0.009 0.000 1.578 118 A CB -1.190 17.808 19.000 -0.003 0.000 1.443 118 A HN 0.251 nan 8.150 nan 0.000 0.514 119 G N 0.275 109.080 108.800 0.007 0.000 3.135 119 G HA2 0.382 4.342 3.960 -0.000 0.000 0.208 119 G HA3 0.382 4.342 3.960 -0.000 0.000 0.208 119 G C 0.243 175.158 174.900 0.026 0.000 1.212 119 G CA 1.254 46.365 45.100 0.019 0.000 0.928 119 G HN 0.996 nan 8.290 nan 0.000 0.500 120 I N -0.230 120.347 120.570 0.012 0.000 2.735 120 I HA 0.326 4.495 4.170 -0.000 0.000 0.287 120 I C -1.523 174.590 176.117 -0.008 0.000 1.452 120 I CA -0.177 61.131 61.300 0.013 0.000 1.061 120 I CB 1.545 39.554 38.000 0.015 0.000 1.383 120 I HN -0.097 nan 8.210 nan 0.000 0.425 121 T N 6.012 120.563 114.554 -0.005 0.000 2.916 121 T HA 0.953 5.303 4.350 -0.000 0.000 0.292 121 T C -0.181 174.511 174.700 -0.014 0.000 1.055 121 T CA -0.318 61.771 62.100 -0.018 0.000 1.009 121 T CB 2.032 70.891 68.868 -0.014 0.000 1.118 121 T HN 0.840 nan 8.240 nan 0.000 0.497 122 A N 0.994 123.800 122.820 -0.023 0.000 2.486 122 A HA 0.985 5.305 4.320 -0.000 0.000 0.277 122 A C -1.111 176.463 177.584 -0.016 0.000 1.282 122 A CA -0.557 51.471 52.037 -0.016 0.000 0.784 122 A CB 1.751 20.739 19.000 -0.020 0.000 1.350 122 A HN 0.753 nan 8.150 nan 0.000 0.454 123 E N -1.191 119.002 120.200 -0.011 0.000 2.392 123 E HA 0.310 4.660 4.350 -0.000 0.000 0.281 123 E C -1.770 174.827 176.600 -0.005 0.000 1.088 123 E CA -0.352 56.042 56.400 -0.010 0.000 0.850 123 E CB 1.268 30.964 29.700 -0.007 0.000 1.267 123 E HN 1.268 nan 8.360 nan 0.000 0.438 124 C N 2.518 121.815 119.300 -0.006 0.000 2.206 124 C HA 0.574 5.034 4.460 -0.000 0.000 0.324 124 C C -1.438 173.553 174.990 0.002 0.000 1.120 124 C CA -1.633 57.384 59.018 -0.001 0.000 1.546 124 C CB -0.108 27.630 27.740 -0.003 0.000 2.023 124 C HN 0.509 nan 8.230 nan 0.000 0.448 125 P HA -0.036 nan 4.420 nan 0.000 0.214 125 P C 0.702 178.005 177.300 0.005 0.000 1.163 125 P CA 1.752 64.854 63.100 0.004 0.000 0.883 125 P CB 0.189 31.893 31.700 0.006 0.000 0.788 126 T N -2.043 112.515 114.554 0.007 0.000 2.940 126 T HA 0.155 4.505 4.350 -0.000 0.000 0.288 126 T C 0.775 175.480 174.700 0.008 0.000 1.045 126 T CA -0.658 61.446 62.100 0.007 0.000 1.018 126 T CB 1.536 70.408 68.868 0.007 0.000 1.151 126 T HN -0.010 nan 8.240 nan 0.000 0.529 127 Q N 0.916 120.722 119.800 0.009 0.000 1.998 127 Q HA -0.161 4.179 4.340 -0.000 0.000 0.209 127 Q C 1.064 177.074 176.000 0.017 0.000 1.002 127 Q CA 2.110 57.920 55.803 0.012 0.000 0.858 127 Q CB -0.433 28.313 28.738 0.013 0.000 0.932 127 Q HN 0.820 nan 8.270 nan 0.000 0.416 128 T N -1.022 113.542 114.554 0.017 0.000 3.591 128 T HA 0.411 4.761 4.350 -0.000 0.000 0.232 128 T C -0.543 174.170 174.700 0.021 0.000 1.116 128 T CA -0.385 61.729 62.100 0.023 0.000 1.063 128 T CB 0.294 69.169 68.868 0.013 0.000 1.227 128 T HN 0.251 nan 8.240 nan 0.000 0.685 129 E N 1.088 121.300 120.200 0.020 0.000 2.304 129 E HA 0.645 4.995 4.350 -0.000 0.000 0.277 129 E C -1.630 174.981 176.600 0.018 0.000 0.898 129 E CA -0.860 55.552 56.400 0.020 0.000 0.764 129 E CB 1.714 31.423 29.700 0.016 0.000 1.216 129 E HN 0.481 nan 8.360 nan 0.000 0.419 130 I N 4.026 124.611 120.570 0.025 0.000 2.644 130 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 130 I C -1.210 174.925 176.117 0.031 0.000 1.180 130 I CA -1.060 60.253 61.300 0.021 0.000 1.040 130 I CB 2.138 40.149 38.000 0.018 0.000 1.255 130 I HN 0.348 nan 8.210 nan 0.000 0.422 131 V N 4.873 124.800 119.914 0.021 0.000 2.668 131 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 131 V C -0.773 175.330 176.094 0.015 0.000 1.071 131 V CA -0.812 61.502 62.300 0.023 0.000 0.894 131 V CB 1.644 33.478 31.823 0.019 0.000 1.008 131 V HN 0.606 nan 8.190 nan 0.000 0.425 132 L N 1.175 122.410 121.223 0.019 0.000 2.294 132 L HA 0.739 5.079 4.340 -0.000 0.000 0.283 132 L C -0.168 176.717 176.870 0.025 0.000 1.015 132 L CA -0.726 54.123 54.840 0.014 0.000 0.831 132 L CB 1.078 43.144 42.059 0.012 0.000 1.217 132 L HN 0.585 nan 8.230 nan 0.000 0.420 133 K N 3.094 123.508 120.400 0.023 0.000 2.258 133 K HA 0.738 5.058 4.320 -0.000 0.000 0.284 133 K C 0.267 176.897 176.600 0.050 0.000 1.051 133 K CA -0.209 56.099 56.287 0.036 0.000 0.923 133 K CB 1.657 34.169 32.500 0.019 0.000 1.046 133 K HN 0.881 nan 8.250 nan 0.000 0.474 134 G N 0.156 109.014 108.800 0.097 0.000 2.766 134 G HA2 0.565 4.525 3.960 -0.000 0.000 0.288 134 G HA3 0.565 4.525 3.960 -0.000 0.000 0.288 134 G C -0.759 174.264 174.900 0.206 0.000 1.408 134 G CA -0.650 44.524 45.100 0.123 0.000 0.852 134 G HN 0.500 nan 8.290 nan 0.000 0.487 135 A N -0.921 122.032 122.820 0.221 0.000 2.551 135 A HA 0.484 4.804 4.320 -0.000 0.000 0.252 135 A C 0.059 177.897 177.584 0.423 0.000 1.199 135 A CA 0.280 52.470 52.037 0.255 0.000 0.972 135 A CB 0.491 19.547 19.000 0.094 0.000 1.153 135 A HN 0.397 nan 8.150 nan 0.000 0.559 136 D N 0.320 120.903 120.400 0.304 0.000 2.408 136 D HA 0.219 4.859 4.640 -0.000 0.000 0.261 136 D C 0.857 177.032 176.300 -0.208 0.000 1.190 136 D CA -0.268 53.793 54.000 0.102 0.000 0.910 136 D CB 1.192 42.018 40.800 0.043 0.000 1.097 136 D HN 0.190 nan 8.370 nan 0.000 0.522 137 K N 2.446 122.361 120.400 -0.808 0.000 2.034 137 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 137 K C 1.664 177.998 176.600 -0.443 0.000 1.051 137 K CA 1.537 57.181 56.287 -1.072 0.000 0.931 137 K CB 0.156 31.810 32.500 -1.410 0.000 0.715 137 K HN 0.351 nan 8.250 nan 0.000 0.446 138 Q N 0.608 120.237 119.800 -0.285 0.000 1.985 138 Q HA -0.183 4.157 4.340 -0.000 0.000 0.207 138 Q C 2.104 178.039 176.000 -0.107 0.000 0.996 138 Q CA 2.480 58.190 55.803 -0.155 0.000 0.851 138 Q CB -0.453 28.226 28.738 -0.098 0.000 0.921 138 Q HN 0.300 nan 8.270 nan 0.000 0.418 139 V N 1.995 121.861 119.914 -0.079 0.000 2.231 139 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 139 V C 2.632 178.704 176.094 -0.036 0.000 1.054 139 V CA 2.256 64.533 62.300 -0.037 0.000 1.015 139 V CB -1.106 30.707 31.823 -0.017 0.000 0.638 139 V HN 0.639 nan 8.190 nan 0.000 0.444 140 I N 0.554 121.087 120.570 -0.062 0.000 2.264 140 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 140 I C 2.302 178.386 176.117 -0.056 0.000 1.111 140 I CA 2.252 63.524 61.300 -0.047 0.000 1.382 140 I CB -1.406 36.563 38.000 -0.050 0.000 1.060 140 I HN 0.145 nan 8.210 nan 0.000 0.418 141 G N -0.151 108.585 108.800 -0.107 0.000 2.443 141 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 141 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 141 G C 1.601 176.500 174.900 -0.002 0.000 1.131 141 G CA 0.992 46.034 45.100 -0.098 0.000 0.775 141 G HN 0.528 nan 8.290 nan 0.000 0.547 142 Q N 0.712 120.517 119.800 0.008 0.000 2.033 142 Q HA -0.047 4.293 4.340 -0.000 0.000 0.196 142 Q C 2.675 178.731 176.000 0.093 0.000 0.970 142 Q CA 1.966 57.798 55.803 0.050 0.000 0.828 142 Q CB -0.638 28.117 28.738 0.029 0.000 0.895 142 Q HN 0.419 nan 8.270 nan 0.000 0.440 143 V N -0.827 119.138 119.914 0.084 0.000 2.660 143 V HA -0.125 3.995 4.120 -0.000 0.000 0.257 143 V C 1.997 178.194 176.094 0.172 0.000 1.088 143 V CA 1.980 64.358 62.300 0.129 0.000 1.106 143 V CB -1.463 30.398 31.823 0.064 0.000 0.686 143 V HN 0.374 nan 8.190 nan 0.000 0.481 144 A N 0.047 122.963 122.820 0.160 0.000 2.021 144 A HA 0.449 4.769 4.320 -0.000 0.000 0.216 144 A C 2.421 180.209 177.584 0.340 0.000 1.163 144 A CA 1.386 53.577 52.037 0.257 0.000 0.676 144 A CB -0.637 18.499 19.000 0.226 0.000 0.818 144 A HN 0.878 nan 8.150 nan 0.000 0.453 145 A N 1.506 124.492 122.820 0.277 0.000 1.845 145 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 145 A C 1.763 179.401 177.584 0.090 0.000 1.195 145 A CA 1.785 53.938 52.037 0.195 0.000 0.616 145 A CB -0.766 18.320 19.000 0.143 0.000 0.832 145 A HN 0.579 nan 8.150 nan 0.000 0.443 146 D N 0.627 121.090 120.400 0.104 0.000 2.126 146 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 146 D C 1.973 178.366 176.300 0.154 0.000 1.001 146 D CA 1.661 55.715 54.000 0.090 0.000 0.841 146 D CB -0.817 39.996 40.800 0.022 0.000 0.949 146 D HN 0.475 nan 8.370 nan 0.000 0.446 147 L N 0.601 121.880 121.223 0.094 0.000 2.051 147 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 147 L C 2.704 179.578 176.870 0.007 0.000 1.076 147 L CA 1.984 56.832 54.840 0.013 0.000 0.758 147 L CB -0.451 41.648 42.059 0.068 0.000 0.890 147 L HN 0.117 nan 8.230 nan 0.000 0.433 148 R N 0.183 120.648 120.500 -0.059 0.000 2.240 148 R HA 0.110 4.450 4.340 -0.000 0.000 0.203 148 R C 1.790 178.031 176.300 -0.098 0.000 1.011 148 R CA 1.007 56.992 56.100 -0.192 0.000 1.007 148 R CB -0.525 29.384 30.300 -0.651 0.000 0.911 148 R HN 0.145 nan 8.270 nan 0.000 0.468 149 A N -0.302 122.505 122.820 -0.022 0.000 2.251 149 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 149 A C 0.843 178.427 177.584 -0.001 0.000 1.187 149 A CA 0.031 52.058 52.037 -0.017 0.000 0.823 149 A CB -0.550 18.438 19.000 -0.021 0.000 0.846 149 A HN 0.390 nan 8.150 nan 0.000 0.486 150 Y N -1.239 118.992 120.300 -0.115 0.000 2.583 150 Y HA 0.099 4.649 4.550 -0.000 0.000 0.293 150 Y C 2.204 178.059 175.900 -0.076 0.000 1.157 150 Y CA 1.321 59.332 58.100 -0.149 0.000 1.315 150 Y CB 0.214 38.525 38.460 -0.249 0.000 1.021 150 Y HN 0.367 nan 8.280 nan 0.000 0.536 151 R N -1.330 119.222 120.500 0.088 0.000 3.892 151 R HA 0.149 4.489 4.340 -0.000 0.000 0.051 151 R C -0.721 175.625 176.300 0.078 0.000 0.775 151 R CA 0.332 56.497 56.100 0.108 0.000 2.306 151 R CB 0.171 30.540 30.300 0.114 0.000 1.401 151 R HN -0.039 nan 8.270 nan 0.000 0.457 152 R N 0.838 121.366 120.500 0.048 0.000 1.470 152 R HA -0.091 4.249 4.340 -0.000 0.000 0.398 152 R C -2.868 173.461 176.300 0.048 0.000 1.311 152 R CA 0.496 56.604 56.100 0.013 0.000 1.214 152 R CB -1.040 29.250 30.300 -0.016 0.000 3.485 152 R HN 0.188 nan 8.270 nan 0.000 0.483 153 P HA -0.048 nan 4.420 nan 0.000 0.261 153 P C -0.425 176.900 177.300 0.042 0.000 1.173 153 P CA 0.456 63.588 63.100 0.053 0.000 0.760 153 P CB 0.467 32.183 31.700 0.026 0.000 0.783 154 E N 5.420 125.663 120.200 0.072 0.000 2.313 154 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 154 E C -2.425 174.168 176.600 -0.011 0.000 1.038 154 E CA -2.491 53.952 56.400 0.071 0.000 0.863 154 E CB 0.541 30.353 29.700 0.187 0.000 1.060 154 E HN 0.214 nan 8.360 nan 0.000 0.402 155 P HA 0.058 nan 4.420 nan 0.000 0.251 155 P C -1.010 175.881 177.300 -0.682 0.000 1.624 155 P CA 0.793 63.665 63.100 -0.380 0.000 0.907 155 P CB -0.636 30.805 31.700 -0.433 0.000 1.867 156 Y N -1.794 118.511 120.300 0.009 0.000 3.299 156 Y HA 0.204 4.754 4.550 -0.000 0.000 0.195 156 Y C 1.948 177.850 175.900 0.003 0.000 0.972 156 Y CA -0.185 57.919 58.100 0.006 0.000 1.633 156 Y CB 0.034 38.498 38.460 0.008 0.000 1.465 156 Y HN -0.288 nan 8.280 nan 0.000 0.367 157 K N 0.020 120.528 120.400 0.181 0.000 2.370 157 K HA 0.356 4.676 4.320 -0.000 0.000 0.194 157 K C 1.133 177.761 176.600 0.046 0.000 1.070 157 K CA 0.816 57.156 56.287 0.089 0.000 0.998 157 K CB 0.824 33.366 32.500 0.070 0.000 0.911 157 K HN 0.422 nan 8.250 nan 0.000 0.533 158 G N 1.531 110.362 108.800 0.052 0.000 2.159 158 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 158 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 158 G C -0.586 174.331 174.900 0.028 0.000 0.977 158 G CA 0.397 45.514 45.100 0.028 0.000 0.652 158 G HN 0.264 nan 8.290 nan 0.000 0.531 159 K N 0.527 120.949 120.400 0.036 0.000 2.451 159 K HA 0.491 4.811 4.320 -0.000 0.000 0.280 159 K C 0.817 177.510 176.600 0.154 0.000 1.020 159 K CA 0.706 57.000 56.287 0.012 0.000 1.008 159 K CB 0.791 33.294 32.500 0.005 0.000 0.917 159 K HN 1.465 nan 8.250 nan 0.000 0.478 160 G N 0.283 109.215 108.800 0.219 0.000 2.357 160 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.643 160 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.643 160 G C -1.021 173.987 174.900 0.180 0.000 1.358 160 G CA -1.201 44.103 45.100 0.340 0.000 0.986 160 G HN 0.344 nan 8.290 nan 0.000 0.620 161 V N 1.383 121.381 119.914 0.140 0.000 2.485 161 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 161 V C 0.964 177.044 176.094 -0.023 0.000 1.022 161 V CA 0.731 63.062 62.300 0.052 0.000 1.067 161 V CB 0.101 31.932 31.823 0.013 0.000 0.967 161 V HN 0.905 nan 8.190 nan 0.000 0.479 162 R N 3.948 124.440 120.500 -0.014 0.000 2.532 162 R HA 0.458 4.798 4.340 -0.000 0.000 0.297 162 R C -1.409 174.916 176.300 0.042 0.000 0.984 162 R CA -1.006 55.073 56.100 -0.036 0.000 0.884 162 R CB 0.745 31.049 30.300 0.008 0.000 1.182 162 R HN 0.404 nan 8.270 nan 0.000 0.442 163 Y N 2.455 122.770 120.300 0.026 0.000 2.852 163 Y HA -0.126 4.424 4.550 -0.000 0.000 0.343 163 Y C 1.938 177.847 175.900 0.016 0.000 1.280 163 Y CA 0.804 58.916 58.100 0.019 0.000 1.604 163 Y CB -0.087 38.382 38.460 0.015 0.000 1.216 163 Y HN 0.991 nan 8.280 nan 0.000 0.541 164 A N 3.156 126.088 122.820 0.187 0.000 1.957 164 A HA -0.337 3.983 4.320 -0.000 0.000 0.224 164 A C 1.547 179.179 177.584 0.081 0.000 1.287 164 A CA 2.339 54.436 52.037 0.100 0.000 0.682 164 A CB -0.718 18.324 19.000 0.069 0.000 0.833 164 A HN 0.755 nan 8.150 nan 0.000 0.482 165 D N -0.121 120.329 120.400 0.083 0.000 3.134 165 D HA 0.203 4.843 4.640 -0.000 0.000 0.248 165 D C 0.432 176.780 176.300 0.079 0.000 1.273 165 D CA 0.067 54.101 54.000 0.057 0.000 0.904 165 D CB -0.014 40.802 40.800 0.026 0.000 1.089 165 D HN 0.590 nan 8.370 nan 0.000 0.478 166 E N -0.554 119.700 120.200 0.089 0.000 2.285 166 E HA 0.257 4.607 4.350 -0.000 0.000 0.254 166 E C 0.540 177.168 176.600 0.047 0.000 1.011 166 E CA -0.685 55.764 56.400 0.083 0.000 0.873 166 E CB 1.049 30.802 29.700 0.089 0.000 1.229 166 E HN 0.009 nan 8.360 nan 0.000 0.422 167 V N -2.371 117.564 119.914 0.035 0.000 2.939 167 V HA 0.230 4.350 4.120 -0.000 0.000 0.228 167 V C 0.785 176.884 176.094 0.009 0.000 1.162 167 V CA 0.288 62.599 62.300 0.018 0.000 1.222 167 V CB -0.822 31.009 31.823 0.013 0.000 1.053 167 V HN 0.502 nan 8.190 nan 0.000 0.504 168 V N 1.732 121.647 119.914 0.002 0.000 5.673 168 V HA -0.229 3.891 4.120 -0.000 0.000 0.301 168 V C 1.566 177.648 176.094 -0.020 0.000 0.635 168 V CA 1.122 63.415 62.300 -0.011 0.000 1.074 168 V CB -2.167 29.653 31.823 -0.004 0.000 1.240 168 V HN 0.728 nan 8.190 nan 0.000 0.467 169 R N 1.733 122.216 120.500 -0.029 0.000 2.075 169 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 169 R C 1.341 177.611 176.300 -0.049 0.000 1.126 169 R CA 1.271 57.351 56.100 -0.033 0.000 0.963 169 R CB -0.101 30.178 30.300 -0.034 0.000 0.858 169 R HN 1.362 nan 8.270 nan 0.000 0.435 170 T N -1.510 112.993 114.554 -0.084 0.000 0.541 170 T HA -0.220 4.130 4.350 -0.000 0.000 0.774 170 T C -0.483 174.136 174.700 -0.135 0.000 0.992 170 T CA 0.232 62.249 62.100 -0.138 0.000 4.077 170 T CB -0.150 68.672 68.868 -0.077 0.000 2.303 170 T HN 0.101 nan 8.240 nan 0.000 0.398 171 K N 1.629 121.917 120.400 -0.186 0.000 2.502 171 K HA 0.506 4.826 4.320 -0.000 0.000 0.257 171 K C 0.024 176.660 176.600 0.060 0.000 0.938 171 K CA -0.523 55.713 56.287 -0.085 0.000 0.819 171 K CB 2.090 34.516 32.500 -0.124 0.000 1.333 171 K HN 1.028 nan 8.250 nan 0.000 0.434 172 E N 0.566 120.814 120.200 0.079 0.000 2.455 172 E HA 0.128 4.478 4.350 -0.000 0.000 0.259 172 E C -0.229 176.482 176.600 0.185 0.000 1.245 172 E CA -0.104 56.364 56.400 0.114 0.000 1.013 172 E CB 0.045 29.783 29.700 0.064 0.000 0.978 172 E HN 0.448 nan 8.360 nan 0.000 0.479 173 A N 1.618 124.510 122.820 0.121 0.000 2.990 173 A HA 0.051 4.371 4.320 -0.000 0.000 0.282 173 A C 0.317 177.934 177.584 0.055 0.000 1.688 173 A CA -0.475 51.605 52.037 0.072 0.000 1.391 173 A CB -0.620 18.384 19.000 0.008 0.000 1.112 173 A HN 0.450 nan 8.150 nan 0.000 0.588 174 K N 2.190 122.645 120.400 0.090 0.000 2.476 174 K HA -0.071 4.249 4.320 -0.000 0.000 0.273 174 K C -0.662 175.955 176.600 0.028 0.000 1.056 174 K CA 0.963 57.286 56.287 0.061 0.000 1.150 174 K CB 0.205 32.751 32.500 0.078 0.000 0.838 174 K HN 0.441 nan 8.250 nan 0.000 0.486 175 K N 3.396 123.808 120.400 0.020 0.000 2.385 175 K HA 0.336 4.656 4.320 -0.000 0.000 0.248 175 K C -0.417 176.188 176.600 0.009 0.000 0.955 175 K CA -0.862 55.430 56.287 0.009 0.000 0.816 175 K CB 1.743 34.246 32.500 0.005 0.000 1.250 175 K HN 0.599 nan 8.250 nan 0.000 0.434 176 K N 0.000 120.403 120.400 0.004 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.290 56.287 0.004 0.000 0.838 176 K CB 0.000 32.502 32.500 0.003 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543