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 2g1q_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.510 175.510 0.000 0.000 1.280 18 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 18 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 19 I N 2.974 123.549 120.570 0.007 0.000 2.517 19 I HA 0.049 4.219 4.170 0.000 0.000 0.285 19 I C 0.065 176.206 176.117 0.039 0.000 1.106 19 I CA 0.250 61.569 61.300 0.032 0.000 1.402 19 I CB 0.734 38.758 38.000 0.041 0.000 1.399 19 I HN 0.257 nan 8.210 nan 0.000 0.535 20 Q N 5.336 125.167 119.800 0.053 0.000 2.314 20 Q HA 0.397 4.738 4.340 0.000 0.000 0.258 20 Q C -0.963 175.098 176.000 0.101 0.000 0.954 20 Q CA -0.338 55.506 55.803 0.069 0.000 0.890 20 Q CB 1.893 30.667 28.738 0.060 0.000 1.210 20 Q HN 0.415 nan 8.270 nan 0.000 0.410 21 V N 3.123 123.117 119.914 0.134 0.000 2.531 21 V HA 0.519 4.640 4.120 0.000 0.000 0.301 21 V C -0.399 175.799 176.094 0.173 0.000 1.034 21 V CA -0.801 61.596 62.300 0.163 0.000 0.865 21 V CB 1.696 33.660 31.823 0.234 0.000 0.995 21 V HN 0.621 nan 8.190 nan 0.000 0.424 22 V N 3.720 123.689 119.914 0.092 0.000 2.914 22 V HA 0.880 5.000 4.120 0.000 0.000 0.314 22 V C -0.883 175.168 176.094 -0.073 0.000 1.084 22 V CA -0.608 61.742 62.300 0.083 0.000 0.963 22 V CB 2.304 34.267 31.823 0.234 0.000 1.025 22 V HN 0.516 nan 8.190 nan 0.000 0.432 23 V N 4.378 124.220 119.914 -0.121 0.000 2.513 23 V HA 0.675 4.795 4.120 0.000 0.000 0.299 23 V C -0.045 176.068 176.094 0.032 0.000 1.035 23 V CA -0.630 61.555 62.300 -0.192 0.000 0.889 23 V CB 1.735 33.295 31.823 -0.437 0.000 0.988 23 V HN 1.052 nan 8.190 nan 0.000 0.440 24 R N 3.164 123.673 120.500 0.015 0.000 2.483 24 R HA 0.534 4.874 4.340 0.000 0.000 0.303 24 R C -1.135 175.168 176.300 0.004 0.000 0.987 24 R CA -0.324 55.815 56.100 0.064 0.000 0.881 24 R CB 1.316 31.645 30.300 0.048 0.000 1.177 24 R HN 0.801 nan 8.270 nan 0.000 0.451 25 C N 5.348 124.648 119.300 -0.000 0.000 2.388 25 C HA 0.527 4.987 4.460 0.000 0.000 0.362 25 C C 0.414 175.358 174.990 -0.077 0.000 1.266 25 C CA -0.619 58.365 59.018 -0.056 0.000 2.028 25 C CB 0.195 27.894 27.740 -0.068 0.000 2.440 25 C HN 0.984 nan 8.230 nan 0.000 0.547 26 R N 6.865 127.290 120.500 -0.126 0.000 2.532 26 R HA 0.711 5.051 4.340 0.000 0.000 0.272 26 R C -2.606 173.564 176.300 -0.216 0.000 1.032 26 R CA -1.049 54.952 56.100 -0.165 0.000 1.089 26 R CB 0.495 30.683 30.300 -0.187 0.000 1.098 26 R HN 0.537 nan 8.270 nan 0.000 0.526 27 P HA 0.089 nan 4.420 nan 0.000 0.277 27 P C -0.775 176.420 177.300 -0.175 0.000 1.271 27 P CA -0.467 62.516 63.100 -0.196 0.000 0.795 27 P CB 0.502 32.147 31.700 -0.093 0.000 1.101 28 F N 0.552 120.466 119.950 -0.060 0.000 2.459 28 F HA 0.052 4.580 4.527 0.000 0.000 0.346 28 F C 1.741 177.502 175.800 -0.065 0.000 1.128 28 F CA -0.127 57.836 58.000 -0.062 0.000 1.268 28 F CB 0.174 39.143 39.000 -0.051 0.000 1.161 28 F HN 0.371 nan 8.300 nan 0.000 0.583 29 N N 1.605 120.400 118.700 0.158 0.000 2.418 29 N HA 0.150 4.890 4.740 0.000 0.000 0.283 29 N C 0.594 176.129 175.510 0.040 0.000 1.267 29 N CA -0.656 52.426 53.050 0.053 0.000 0.975 29 N CB 0.172 38.670 38.487 0.019 0.000 1.167 29 N HN 0.550 nan 8.380 nan 0.000 0.581 30 L N -1.395 119.836 121.223 0.013 0.000 2.131 30 L HA 0.091 4.431 4.340 0.000 0.000 0.210 30 L C 1.909 178.772 176.870 -0.012 0.000 1.092 30 L CA 1.916 56.757 54.840 0.002 0.000 0.759 30 L CB -1.078 40.981 42.059 0.001 0.000 0.903 30 L HN 0.762 nan 8.230 nan 0.000 0.435 31 A N -1.470 121.343 122.820 -0.012 0.000 2.123 31 A HA -0.023 4.298 4.320 0.000 0.000 0.214 31 A C 2.093 179.645 177.584 -0.052 0.000 1.152 31 A CA 0.971 52.992 52.037 -0.026 0.000 0.728 31 A CB -0.316 18.674 19.000 -0.016 0.000 0.814 31 A HN 0.574 nan 8.150 nan 0.000 0.464 32 E N -0.646 119.519 120.200 -0.059 0.000 2.140 32 E HA -0.012 4.338 4.350 0.000 0.000 0.191 32 E C 2.090 178.523 176.600 -0.280 0.000 0.973 32 E CA 0.107 56.410 56.400 -0.162 0.000 0.829 32 E CB -0.000 29.654 29.700 -0.076 0.000 0.781 32 E HN 0.290 nan 8.360 nan 0.000 0.466 33 R N 1.214 121.609 120.500 -0.174 0.000 2.096 33 R HA -0.069 4.271 4.340 0.000 0.000 0.235 33 R C 2.159 178.386 176.300 -0.123 0.000 1.127 33 R CA 0.791 56.796 56.100 -0.158 0.000 0.968 33 R CB -0.279 29.990 30.300 -0.051 0.000 0.861 33 R HN 0.008 nan 8.270 nan 0.000 0.440 34 K N 1.108 121.455 120.400 -0.088 0.000 2.148 34 K HA 0.000 4.320 4.320 0.000 0.000 0.204 34 K C 1.269 177.824 176.600 -0.074 0.000 1.050 34 K CA 1.255 57.504 56.287 -0.064 0.000 0.942 34 K CB 0.085 32.559 32.500 -0.043 0.000 0.724 34 K HN 0.100 nan 8.250 nan 0.000 0.446 35 A N 0.637 123.396 122.820 -0.101 0.000 2.337 35 A HA 0.162 4.482 4.320 0.000 0.000 0.227 35 A C -0.046 177.467 177.584 -0.119 0.000 1.259 35 A CA 0.234 52.214 52.037 -0.095 0.000 0.870 35 A CB -0.168 18.775 19.000 -0.095 0.000 0.927 35 A HN 0.240 nan 8.150 nan 0.000 0.497 36 S N -0.792 114.825 115.700 -0.139 0.000 3.386 36 S HA -0.111 4.359 4.470 0.000 0.000 0.403 36 S C 0.316 174.798 174.600 -0.196 0.000 0.893 36 S CA 0.338 58.454 58.200 -0.139 0.000 1.336 36 S CB -1.733 61.428 63.200 -0.064 0.000 0.925 36 S HN 1.550 nan 8.310 nan 0.000 0.589 37 A N 2.151 124.715 122.820 -0.426 0.000 2.310 37 A HA 0.673 4.993 4.320 0.000 0.000 0.299 37 A C -0.012 177.274 177.584 -0.497 0.000 1.147 37 A CA -0.679 50.976 52.037 -0.637 0.000 0.818 37 A CB 0.319 18.607 19.000 -1.187 0.000 1.096 37 A HN 0.872 nan 8.150 nan 0.000 0.495 38 H N 0.237 119.233 119.070 -0.123 0.000 2.476 38 H HA 0.624 5.180 4.556 0.000 0.000 0.328 38 H C -0.043 175.475 175.328 0.318 0.000 1.073 38 H CA -0.224 55.871 56.048 0.078 0.000 1.229 38 H CB 1.208 30.998 29.762 0.047 0.000 1.432 38 H HN 0.374 nan 8.280 nan 0.000 0.477 39 S N 3.359 119.343 115.700 0.474 0.000 2.481 39 S HA 0.084 4.554 4.470 0.000 0.000 0.276 39 S C 1.187 175.918 174.600 0.219 0.000 1.247 39 S CA -0.778 57.623 58.200 0.334 0.000 1.053 39 S CB -0.360 62.918 63.200 0.130 0.000 0.925 39 S HN 0.758 nan 8.310 nan 0.000 0.491 40 I N 3.277 123.947 120.570 0.166 0.000 3.735 40 I HA 0.390 4.560 4.170 0.000 0.000 0.310 40 I C -0.488 175.682 176.117 0.088 0.000 1.270 40 I CA -0.238 61.153 61.300 0.151 0.000 1.207 40 I CB 0.118 38.205 38.000 0.145 0.000 1.013 40 I HN 0.236 nan 8.210 nan 0.000 0.452 41 V N 1.557 121.500 119.914 0.048 0.000 2.604 41 V HA 0.465 4.585 4.120 0.000 0.000 0.305 41 V C -0.500 175.609 176.094 0.024 0.000 1.043 41 V CA -0.450 61.866 62.300 0.027 0.000 0.888 41 V CB 1.959 33.770 31.823 -0.020 0.000 0.995 41 V HN 0.271 nan 8.190 nan 0.000 0.429 42 E N 2.484 122.709 120.200 0.042 0.000 2.256 42 E HA 0.545 4.895 4.350 0.000 0.000 0.268 42 E C -1.593 175.033 176.600 0.043 0.000 0.877 42 E CA -0.478 55.945 56.400 0.038 0.000 0.757 42 E CB 2.123 31.850 29.700 0.045 0.000 1.183 42 E HN 0.652 nan 8.360 nan 0.000 0.418 43 C N 1.677 120.995 119.300 0.030 0.000 2.411 43 C HA 0.466 4.926 4.460 0.000 0.000 0.330 43 C C -0.381 174.621 174.990 0.020 0.000 1.224 43 C CA -0.653 58.385 59.018 0.032 0.000 1.770 43 C CB 0.881 28.633 27.740 0.020 0.000 2.297 43 C HN 0.688 nan 8.230 nan 0.000 0.507 44 D N 2.095 122.506 120.400 0.019 0.000 2.412 44 D HA 0.287 4.927 4.640 0.000 0.000 0.276 44 D C -1.808 174.480 176.300 -0.020 0.000 1.196 44 D CA -1.486 52.517 54.000 0.004 0.000 0.905 44 D CB 1.318 42.127 40.800 0.015 0.000 1.081 44 D HN 0.154 nan 8.370 nan 0.000 0.502 45 P HA -0.187 nan 4.420 nan 0.000 0.216 45 P C 1.655 178.905 177.300 -0.083 0.000 1.154 45 P CA 0.860 63.889 63.100 -0.119 0.000 0.865 45 P CB 0.449 32.058 31.700 -0.151 0.000 0.789 46 V N 0.140 120.025 119.914 -0.049 0.000 2.255 46 V HA -0.244 3.877 4.120 0.000 0.000 0.247 46 V C 2.181 178.261 176.094 -0.023 0.000 1.051 46 V CA 1.849 64.130 62.300 -0.032 0.000 1.018 46 V CB -1.223 30.589 31.823 -0.019 0.000 0.641 46 V HN 0.099 nan 8.190 nan 0.000 0.445 47 R N 0.140 120.632 120.500 -0.013 0.000 2.313 47 R HA 0.081 4.422 4.340 0.000 0.000 0.199 47 R C 0.568 176.872 176.300 0.008 0.000 0.958 47 R CA -0.023 56.076 56.100 -0.002 0.000 1.047 47 R CB -0.360 29.942 30.300 0.003 0.000 0.955 47 R HN 0.574 nan 8.270 nan 0.000 0.481 48 K N 1.736 122.137 120.400 0.001 0.000 3.148 48 K HA -0.221 4.099 4.320 0.000 0.000 0.267 48 K C -0.111 176.546 176.600 0.094 0.000 0.996 48 K CA 1.087 57.390 56.287 0.027 0.000 0.737 48 K CB -1.148 31.369 32.500 0.028 0.000 1.308 48 K HN 0.525 nan 8.250 nan 0.000 0.470 49 E N -0.050 120.203 120.200 0.089 0.000 2.336 49 E HA 0.606 4.956 4.350 0.000 0.000 0.267 49 E C -1.469 175.228 176.600 0.163 0.000 0.906 49 E CA -1.046 55.434 56.400 0.133 0.000 0.781 49 E CB 2.511 32.252 29.700 0.067 0.000 1.261 49 E HN 0.011 nan 8.360 nan 0.000 0.436 50 V N 1.969 122.028 119.914 0.242 0.000 2.577 50 V HA 0.526 4.646 4.120 0.000 0.000 0.303 50 V C -1.386 174.846 176.094 0.230 0.000 1.042 50 V CA -0.305 62.125 62.300 0.218 0.000 0.872 50 V CB 1.868 33.836 31.823 0.241 0.000 0.998 50 V HN 0.700 nan 8.190 nan 0.000 0.423 51 S N 4.900 120.689 115.700 0.149 0.000 2.473 51 S HA 0.772 5.242 4.470 0.000 0.000 0.307 51 S C -1.201 173.473 174.600 0.122 0.000 1.094 51 S CA -0.364 57.913 58.200 0.129 0.000 1.070 51 S CB 1.586 64.829 63.200 0.073 0.000 1.019 51 S HN 1.360 nan 8.310 nan 0.000 0.480 52 V N 6.382 126.381 119.914 0.141 0.000 2.531 52 V HA 0.595 4.715 4.120 0.000 0.000 0.301 52 V C -0.227 175.926 176.094 0.098 0.000 1.034 52 V CA -1.046 61.326 62.300 0.120 0.000 0.865 52 V CB 1.581 33.488 31.823 0.140 0.000 0.995 52 V HN 0.992 nan 8.190 nan 0.000 0.424 53 R N 3.718 124.269 120.500 0.086 0.000 2.351 53 R HA 0.206 4.546 4.340 0.000 0.000 0.318 53 R C 0.971 177.315 176.300 0.074 0.000 1.055 53 R CA 0.751 56.895 56.100 0.073 0.000 0.968 53 R CB 0.868 31.215 30.300 0.079 0.000 0.974 53 R HN 0.982 nan 8.270 nan 0.000 0.439 54 T N 0.365 114.956 114.554 0.061 0.000 3.086 54 T HA 0.259 4.609 4.350 0.000 0.000 0.250 54 T C 0.559 175.286 174.700 0.045 0.000 1.074 54 T CA 0.066 62.201 62.100 0.058 0.000 0.988 54 T CB 0.673 69.573 68.868 0.054 0.000 0.988 54 T HN 0.525 nan 8.240 nan 0.000 0.530 55 G N -0.472 108.352 108.800 0.039 0.000 2.667 55 G HA2 0.603 4.563 3.960 0.000 0.000 0.298 55 G HA3 0.603 4.563 3.960 0.000 0.000 0.298 55 G C 0.081 174.994 174.900 0.023 0.000 1.377 55 G CA -0.395 44.721 45.100 0.028 0.000 0.964 55 G HN 0.386 nan 8.290 nan 0.000 0.493 56 G N -0.695 108.113 108.800 0.015 0.000 2.771 56 G HA2 0.513 4.473 3.960 0.000 0.000 0.242 56 G HA3 0.513 4.473 3.960 0.000 0.000 0.242 56 G C -0.058 174.827 174.900 -0.024 0.000 1.233 56 G CA 0.228 45.324 45.100 -0.006 0.000 0.858 56 G HN 1.564 nan 8.290 nan 0.000 0.591 57 L N -2.029 119.158 121.223 -0.059 0.000 2.492 57 L HA -0.102 4.238 4.340 0.000 0.000 0.539 57 L C 1.222 178.064 176.870 -0.048 0.000 1.002 57 L CA 0.797 55.600 54.840 -0.062 0.000 1.255 57 L CB -1.337 40.700 42.059 -0.036 0.000 1.655 57 L HN 1.062 nan 8.230 nan 0.000 0.843 58 A N 1.945 124.729 122.820 -0.061 0.000 2.278 58 A HA 0.150 4.470 4.320 0.000 0.000 0.212 58 A C 1.459 179.033 177.584 -0.016 0.000 1.213 58 A CA 0.882 52.902 52.037 -0.028 0.000 0.840 58 A CB -0.248 18.736 19.000 -0.028 0.000 0.866 58 A HN 0.900 nan 8.150 nan 0.000 0.489 59 D N -0.631 119.756 120.400 -0.021 0.000 2.338 59 D HA 0.110 4.750 4.640 0.000 0.000 0.208 59 D C 0.518 176.813 176.300 -0.010 0.000 0.997 59 D CA 0.732 54.723 54.000 -0.014 0.000 0.880 59 D CB 0.147 40.936 40.800 -0.018 0.000 0.980 59 D HN 0.254 nan 8.370 nan 0.000 0.509 60 K N -0.382 120.012 120.400 -0.011 0.000 2.580 60 K HA 0.419 4.739 4.320 0.000 0.000 0.258 60 K C -1.884 174.713 176.600 -0.005 0.000 0.936 60 K CA -0.414 55.869 56.287 -0.007 0.000 0.852 60 K CB 1.201 33.697 32.500 -0.007 0.000 1.329 60 K HN 0.093 nan 8.250 nan 0.000 0.430 61 S N 0.604 116.304 115.700 -0.001 0.000 2.656 61 S HA 0.398 4.869 4.470 0.000 0.000 0.265 61 S C -1.179 173.424 174.600 0.005 0.000 1.110 61 S CA -1.072 57.130 58.200 0.003 0.000 0.821 61 S CB 1.028 64.232 63.200 0.006 0.000 1.099 61 S HN 0.403 nan 8.310 nan 0.000 0.471 62 S N 0.236 115.941 115.700 0.008 0.000 2.652 62 S HA 0.865 5.335 4.470 0.000 0.000 0.270 62 S C -0.221 174.387 174.600 0.013 0.000 1.243 62 S CA -0.725 57.478 58.200 0.006 0.000 0.999 62 S CB 0.658 63.862 63.200 0.007 0.000 0.973 62 S HN 0.724 nan 8.310 nan 0.000 0.544 63 R N 0.377 120.880 120.500 0.005 0.000 2.707 63 R HA 0.488 4.829 4.340 0.000 0.000 0.272 63 R C -1.499 174.794 176.300 -0.012 0.000 1.011 63 R CA -0.492 55.615 56.100 0.011 0.000 0.893 63 R CB 1.508 31.813 30.300 0.008 0.000 1.233 63 R HN 0.509 nan 8.270 nan 0.000 0.464 64 K N 0.868 121.270 120.400 0.003 0.000 2.426 64 K HA 0.522 4.842 4.320 0.000 0.000 0.254 64 K C -1.043 175.494 176.600 -0.106 0.000 0.936 64 K CA -0.673 55.568 56.287 -0.076 0.000 0.801 64 K CB 2.503 35.003 32.500 -0.000 0.000 1.139 64 K HN 0.448 nan 8.250 nan 0.000 0.424 65 T N 2.046 116.411 114.554 -0.315 0.000 2.885 65 T HA 0.576 4.927 4.350 0.000 0.000 0.285 65 T C -1.425 172.942 174.700 -0.555 0.000 1.019 65 T CA -0.471 61.482 62.100 -0.245 0.000 1.010 65 T CB 0.493 69.279 68.868 -0.137 0.000 1.022 65 T HN 0.285 nan 8.240 nan 0.000 0.466 66 Y N 0.175 120.442 120.300 -0.056 0.000 2.504 66 Y HA 0.513 5.063 4.550 0.000 0.000 0.344 66 Y C 0.311 176.093 175.900 -0.196 0.000 1.023 66 Y CA -1.008 56.970 58.100 -0.204 0.000 1.020 66 Y CB 2.041 40.434 38.460 -0.111 0.000 1.282 66 Y HN 0.429 nan 8.280 nan 0.000 0.454 67 T N 3.639 118.069 114.554 -0.206 0.000 2.797 67 T HA 0.688 5.038 4.350 0.000 0.000 0.279 67 T C -1.042 173.419 174.700 -0.397 0.000 0.991 67 T CA -0.503 61.511 62.100 -0.142 0.000 0.979 67 T CB 0.350 69.185 68.868 -0.056 0.000 0.943 67 T HN 0.331 nan 8.240 nan 0.000 0.444 68 F N 0.366 120.389 119.950 0.122 0.000 2.654 68 F HA 0.380 4.907 4.527 0.000 0.000 0.334 68 F C 1.197 177.023 175.800 0.043 0.000 1.078 68 F CA -1.149 56.904 58.000 0.089 0.000 0.986 68 F CB 1.042 40.097 39.000 0.092 0.000 1.362 68 F HN 0.447 nan 8.300 nan 0.000 0.498 69 D N 0.112 120.655 120.400 0.239 0.000 2.178 69 D HA -0.037 4.604 4.640 0.000 0.000 0.201 69 D C -0.141 176.223 176.300 0.106 0.000 0.980 69 D CA 1.708 55.785 54.000 0.128 0.000 0.842 69 D CB 0.110 40.976 40.800 0.110 0.000 0.948 69 D HN 0.201 nan 8.370 nan 0.000 0.472 70 M N -0.329 119.356 119.600 0.140 0.000 2.471 70 M HA 0.310 4.791 4.480 0.000 0.000 0.284 70 M C -1.772 174.531 176.300 0.005 0.000 1.203 70 M CA -0.935 54.377 55.300 0.020 0.000 0.915 70 M CB 3.409 36.033 32.600 0.041 0.000 1.734 70 M HN -0.256 nan 8.290 nan 0.000 0.485 71 V N -0.913 118.882 119.914 -0.197 0.000 2.709 71 V HA 0.764 4.884 4.120 0.000 0.000 0.308 71 V C -1.653 174.211 176.094 -0.384 0.000 1.062 71 V CA -0.614 61.612 62.300 -0.124 0.000 0.901 71 V CB 2.021 33.845 31.823 0.002 0.000 1.003 71 V HN 0.721 nan 8.190 nan 0.000 0.425 72 F N 2.546 122.500 119.950 0.007 0.000 2.460 72 F HA 0.816 5.343 4.527 0.000 0.000 0.341 72 F C 1.088 176.885 175.800 -0.005 0.000 1.130 72 F CA -0.115 57.890 58.000 0.008 0.000 0.962 72 F CB 2.127 41.133 39.000 0.011 0.000 1.171 72 F HN 0.929 nan 8.300 nan 0.000 0.436 73 G N 0.966 109.840 108.800 0.124 0.000 2.653 73 G HA2 0.382 4.343 3.960 0.000 0.000 0.265 73 G HA3 0.382 4.343 3.960 0.000 0.000 0.265 73 G C 0.945 175.879 174.900 0.056 0.000 1.237 73 G CA -0.104 45.033 45.100 0.062 0.000 0.946 73 G HN 0.838 nan 8.290 nan 0.000 0.522 74 A N -0.553 122.265 122.820 -0.004 0.000 2.076 74 A HA -0.040 4.280 4.320 0.000 0.000 0.220 74 A C 2.536 180.118 177.584 -0.003 0.000 1.160 74 A CA 2.437 54.451 52.037 -0.038 0.000 0.653 74 A CB -0.578 18.359 19.000 -0.104 0.000 0.801 74 A HN 1.240 nan 8.150 nan 0.000 0.455 75 S N -0.865 114.851 115.700 0.027 0.000 2.562 75 S HA 0.015 4.485 4.470 0.000 0.000 0.221 75 S C 0.716 175.357 174.600 0.068 0.000 0.975 75 S CA 0.629 58.854 58.200 0.041 0.000 0.918 75 S CB -0.892 62.334 63.200 0.043 0.000 0.772 75 S HN 0.359 nan 8.310 nan 0.000 0.531 76 T N 4.279 118.893 114.554 0.100 0.000 2.831 76 T HA 0.148 4.498 4.350 0.000 0.000 0.291 76 T C 0.169 174.927 174.700 0.096 0.000 0.981 76 T CA 0.105 62.287 62.100 0.138 0.000 1.174 76 T CB 0.286 69.284 68.868 0.217 0.000 0.929 76 T HN 0.220 nan 8.240 nan 0.000 0.532 77 K N 2.880 123.331 120.400 0.084 0.000 2.090 77 K HA 0.224 4.544 4.320 0.000 0.000 0.250 77 K C 1.329 177.954 176.600 0.041 0.000 1.004 77 K CA -0.681 55.649 56.287 0.072 0.000 0.919 77 K CB 0.778 33.307 32.500 0.049 0.000 1.045 77 K HN 0.454 nan 8.250 nan 0.000 0.471 78 Q N 0.624 120.441 119.800 0.029 0.000 2.096 78 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 78 Q C 1.700 177.676 176.000 -0.040 0.000 0.982 78 Q CA 1.364 57.140 55.803 -0.046 0.000 0.850 78 Q CB -0.237 28.425 28.738 -0.127 0.000 0.901 78 Q HN 0.569 nan 8.270 nan 0.000 0.422 79 I N 0.380 120.937 120.570 -0.023 0.000 2.493 79 I HA -0.214 3.956 4.170 0.000 0.000 0.254 79 I C 0.883 177.032 176.117 0.055 0.000 1.160 79 I CA 1.376 62.686 61.300 0.017 0.000 1.445 79 I CB -0.123 37.875 38.000 -0.003 0.000 1.086 79 I HN 0.159 nan 8.210 nan 0.000 0.433 80 D N -0.288 120.131 120.400 0.031 0.000 2.183 80 D HA -0.083 4.557 4.640 0.000 0.000 0.203 80 D C 2.369 178.637 176.300 -0.052 0.000 0.969 80 D CA 1.144 55.175 54.000 0.053 0.000 0.842 80 D CB -0.109 40.759 40.800 0.114 0.000 0.957 80 D HN 0.281 nan 8.370 nan 0.000 0.484 81 V N 0.506 120.310 119.914 -0.183 0.000 2.453 81 V HA -0.215 3.905 4.120 0.000 0.000 0.247 81 V C 2.132 178.141 176.094 -0.142 0.000 1.048 81 V CA 1.093 63.177 62.300 -0.359 0.000 1.049 81 V CB -0.563 31.067 31.823 -0.321 0.000 0.672 81 V HN 0.155 nan 8.190 nan 0.000 0.457 82 Y N 1.348 121.568 120.300 -0.134 0.000 2.092 82 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 82 Y C 2.851 178.725 175.900 -0.043 0.000 1.126 82 Y CA 1.829 59.879 58.100 -0.084 0.000 1.111 82 Y CB -0.131 38.286 38.460 -0.072 0.000 0.987 82 Y HN 0.032 nan 8.280 nan 0.000 0.489 83 R N -0.660 119.850 120.500 0.017 0.000 2.103 83 R HA -0.205 4.135 4.340 0.000 0.000 0.242 83 R C 2.643 178.900 176.300 -0.071 0.000 1.142 83 R CA 1.629 57.705 56.100 -0.040 0.000 0.960 83 R CB -0.738 29.597 30.300 0.058 0.000 0.858 83 R HN 0.289 nan 8.270 nan 0.000 0.439 84 S N 0.034 115.731 115.700 -0.005 0.000 2.348 84 S HA -0.078 4.392 4.470 0.000 0.000 0.219 84 S C 1.999 176.613 174.600 0.024 0.000 1.033 84 S CA 1.291 59.534 58.200 0.072 0.000 0.974 84 S CB -0.010 63.365 63.200 0.291 0.000 0.868 84 S HN 0.307 nan 8.310 nan 0.000 0.459 85 V N -0.570 119.315 119.914 -0.050 0.000 2.690 85 V HA 0.218 4.338 4.120 0.000 0.000 0.240 85 V C 2.089 178.100 176.094 -0.137 0.000 1.078 85 V CA 1.024 63.292 62.300 -0.054 0.000 1.102 85 V CB -0.680 31.123 31.823 -0.032 0.000 0.800 85 V HN 0.299 nan 8.190 nan 0.000 0.479 86 V N 0.060 119.832 119.914 -0.238 0.000 2.270 86 V HA -0.235 3.885 4.120 0.000 0.000 0.245 86 V C 2.883 178.724 176.094 -0.421 0.000 1.043 86 V CA 2.229 64.346 62.300 -0.305 0.000 1.014 86 V CB -1.198 30.447 31.823 -0.297 0.000 0.645 86 V HN 0.734 nan 8.190 nan 0.000 0.447 87 C N 0.914 119.792 119.300 -0.703 0.000 2.385 87 C HA -0.131 4.329 4.460 0.000 0.000 0.275 87 C C 0.677 175.536 174.990 -0.219 0.000 1.207 87 C CA 2.083 60.799 59.018 -0.502 0.000 1.760 87 C CB -1.608 25.869 27.740 -0.438 0.000 2.051 87 C HN 0.453 nan 8.230 nan 0.000 0.467 88 P HA -0.073 nan 4.420 nan 0.000 0.215 88 P C 1.664 178.919 177.300 -0.074 0.000 1.157 88 P CA 1.360 64.406 63.100 -0.090 0.000 0.863 88 P CB -0.228 31.433 31.700 -0.065 0.000 0.787 89 I N -1.108 119.414 120.570 -0.080 0.000 2.194 89 I HA -0.210 3.960 4.170 0.000 0.000 0.246 89 I C 2.253 178.344 176.117 -0.044 0.000 1.093 89 I CA 1.443 62.710 61.300 -0.055 0.000 1.355 89 I CB -1.803 36.164 38.000 -0.055 0.000 1.046 89 I HN -0.012 nan 8.210 nan 0.000 0.413 90 L N 1.318 122.504 121.223 -0.062 0.000 2.046 90 L HA -0.213 4.127 4.340 0.000 0.000 0.208 90 L C 2.139 178.991 176.870 -0.030 0.000 1.077 90 L CA 1.952 56.770 54.840 -0.037 0.000 0.747 90 L CB -0.895 41.147 42.059 -0.029 0.000 0.896 90 L HN 0.170 nan 8.230 nan 0.000 0.432 91 D N -0.339 120.039 120.400 -0.036 0.000 2.106 91 D HA -0.281 4.359 4.640 0.000 0.000 0.191 91 D C 2.059 178.364 176.300 0.008 0.000 0.997 91 D CA 1.714 55.702 54.000 -0.020 0.000 0.834 91 D CB -0.084 40.703 40.800 -0.022 0.000 0.956 91 D HN 0.569 nan 8.370 nan 0.000 0.448 92 E N 0.342 120.552 120.200 0.016 0.000 2.160 92 E HA -0.149 4.201 4.350 0.000 0.000 0.195 92 E C 2.041 178.710 176.600 0.116 0.000 0.991 92 E CA 0.770 57.211 56.400 0.069 0.000 0.810 92 E CB 0.139 29.849 29.700 0.016 0.000 0.742 92 E HN 0.021 nan 8.360 nan 0.000 0.466 93 V N 1.152 121.096 119.914 0.049 0.000 2.427 93 V HA -0.231 3.889 4.120 0.000 0.000 0.248 93 V C 2.233 178.324 176.094 -0.004 0.000 1.051 93 V CA 1.095 63.413 62.300 0.030 0.000 1.048 93 V CB -0.348 31.473 31.823 -0.004 0.000 0.666 93 V HN 0.403 nan 8.190 nan 0.000 0.456 94 I N -0.361 120.198 120.570 -0.017 0.000 2.454 94 I HA -0.205 3.965 4.170 0.000 0.000 0.254 94 I C 2.266 178.364 176.117 -0.032 0.000 1.156 94 I CA 1.723 62.997 61.300 -0.044 0.000 1.433 94 I CB -0.924 37.045 38.000 -0.053 0.000 1.082 94 I HN 0.345 nan 8.210 nan 0.000 0.432 95 M N -0.263 119.344 119.600 0.011 0.000 2.557 95 M HA 0.041 4.521 4.480 0.000 0.000 0.259 95 M C 1.346 177.569 176.300 -0.128 0.000 1.086 95 M CA 0.990 56.295 55.300 0.007 0.000 1.096 95 M CB -0.074 32.611 32.600 0.143 0.000 1.424 95 M HN 0.447 nan 8.290 nan 0.000 0.488 96 G N -0.401 108.313 108.800 -0.144 0.000 2.143 96 G HA2 -0.205 3.756 3.960 0.000 0.000 0.175 96 G HA3 -0.205 3.756 3.960 0.000 0.000 0.175 96 G C -0.428 174.249 174.900 -0.372 0.000 1.004 96 G CA -0.676 44.266 45.100 -0.264 0.000 0.671 96 G HN 0.359 nan 8.290 nan 0.000 0.512 97 Y N 0.256 120.531 120.300 -0.041 0.000 2.618 97 Y HA 0.697 5.247 4.550 0.000 0.000 0.326 97 Y C 0.609 176.483 175.900 -0.044 0.000 1.168 97 Y CA -1.228 56.849 58.100 -0.037 0.000 1.269 97 Y CB 0.953 39.395 38.460 -0.030 0.000 1.388 97 Y HN 0.058 nan 8.280 nan 0.000 0.528 98 N N 0.056 118.853 118.700 0.162 0.000 2.362 98 N HA 0.533 5.273 4.740 0.000 0.000 0.298 98 N C -1.589 173.946 175.510 0.042 0.000 1.048 98 N CA -0.232 52.853 53.050 0.060 0.000 0.858 98 N CB 1.600 40.105 38.487 0.030 0.000 1.218 98 N HN 0.469 nan 8.380 nan 0.000 0.488 99 C N 0.305 119.610 119.300 0.008 0.000 2.797 99 C HA 0.696 5.156 4.460 0.000 0.000 0.306 99 C C -0.075 174.885 174.990 -0.051 0.000 1.207 99 C CA -0.553 58.456 59.018 -0.015 0.000 1.507 99 C CB 1.899 29.631 27.740 -0.013 0.000 2.028 99 C HN 0.618 nan 8.230 nan 0.000 0.475 100 T N 2.418 116.922 114.554 -0.084 0.000 2.893 100 T HA 0.694 5.044 4.350 0.000 0.000 0.293 100 T C -0.942 173.633 174.700 -0.208 0.000 1.027 100 T CA -0.266 61.719 62.100 -0.190 0.000 0.988 100 T CB 1.051 69.740 68.868 -0.298 0.000 1.043 100 T HN 0.491 nan 8.240 nan 0.000 0.461 101 I N 2.830 123.252 120.570 -0.248 0.000 2.447 101 I HA 0.466 4.636 4.170 0.000 0.000 0.287 101 I C -1.033 174.972 176.117 -0.187 0.000 1.023 101 I CA -0.739 60.478 61.300 -0.139 0.000 1.083 101 I CB 1.330 39.300 38.000 -0.051 0.000 1.245 101 I HN 0.477 nan 8.210 nan 0.000 0.434 102 F N 3.994 123.987 119.950 0.072 0.000 2.403 102 F HA 0.736 5.263 4.527 0.000 0.000 0.326 102 F C 0.568 176.425 175.800 0.095 0.000 1.081 102 F CA -0.594 57.464 58.000 0.098 0.000 1.041 102 F CB 1.607 40.684 39.000 0.128 0.000 1.234 102 F HN 0.401 nan 8.300 nan 0.000 0.503 103 A N 2.403 125.413 122.820 0.317 0.000 2.332 103 A HA 0.594 4.914 4.320 0.000 0.000 0.300 103 A C -2.054 175.661 177.584 0.218 0.000 1.153 103 A CA -0.495 51.660 52.037 0.197 0.000 0.764 103 A CB 0.323 19.391 19.000 0.113 0.000 1.174 103 A HN 0.697 nan 8.150 nan 0.000 0.467 104 Y N 1.842 122.172 120.300 0.049 0.000 2.409 104 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 104 Y C 0.260 176.118 175.900 -0.069 0.000 0.973 104 Y CA 0.376 58.461 58.100 -0.025 0.000 1.064 104 Y CB 2.035 40.465 38.460 -0.051 0.000 1.207 104 Y HN 1.334 nan 8.280 nan 0.000 0.452 105 G N 4.405 112.857 108.800 -0.580 0.000 2.347 105 G HA2 0.124 4.084 3.960 0.000 0.000 0.303 105 G HA3 0.124 4.084 3.960 0.000 0.000 0.303 105 G C -1.987 172.698 174.900 -0.358 0.000 1.481 105 G CA -1.121 43.766 45.100 -0.355 0.000 0.914 105 G HN 0.812 nan 8.290 nan 0.000 0.638 106 Q N -0.097 119.562 119.800 -0.235 0.000 2.432 106 Q HA 0.407 4.747 4.340 0.000 0.000 0.264 106 Q C 0.283 176.197 176.000 -0.144 0.000 1.035 106 Q CA 0.250 55.943 55.803 -0.183 0.000 0.908 106 Q CB 0.347 29.014 28.738 -0.119 0.000 1.280 106 Q HN 0.505 nan 8.270 nan 0.000 0.455 107 T N 2.159 116.638 114.554 -0.125 0.000 2.928 107 T HA 0.300 4.650 4.350 0.000 0.000 0.305 107 T C 0.838 175.496 174.700 -0.069 0.000 1.035 107 T CA 0.857 62.901 62.100 -0.094 0.000 1.145 107 T CB 0.306 69.126 68.868 -0.081 0.000 0.963 107 T HN 0.947 nan 8.240 nan 0.000 0.545 108 G N 2.307 111.074 108.800 -0.055 0.000 2.157 108 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 108 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 108 G C 0.851 175.717 174.900 -0.058 0.000 0.982 108 G CA 0.618 45.690 45.100 -0.047 0.000 0.650 108 G HN 0.991 nan 8.290 nan 0.000 0.527 109 T N -2.724 111.793 114.554 -0.062 0.000 3.022 109 T HA 0.487 4.838 4.350 0.000 0.000 0.250 109 T C 1.979 176.646 174.700 -0.054 0.000 1.060 109 T CA 1.506 63.565 62.100 -0.068 0.000 1.013 109 T CB 0.761 69.586 68.868 -0.071 0.000 0.982 109 T HN 2.106 nan 8.240 nan 0.000 0.508 110 G N 1.239 110.026 108.800 -0.021 0.000 2.151 110 G HA2 -0.179 3.781 3.960 0.000 0.000 0.140 110 G HA3 -0.179 3.781 3.960 0.000 0.000 0.140 110 G C 0.666 175.622 174.900 0.093 0.000 1.020 110 G CA 0.128 45.258 45.100 0.050 0.000 0.688 110 G HN 0.447 nan 8.290 nan 0.000 0.500 111 K N -0.000 120.422 120.400 0.037 0.000 2.001 111 K HA -0.102 4.218 4.320 0.000 0.000 0.214 111 K C 2.611 179.242 176.600 0.052 0.000 1.050 111 K CA 2.249 58.556 56.287 0.034 0.000 0.934 111 K CB -0.326 32.172 32.500 -0.004 0.000 0.718 111 K HN 0.331 nan 8.250 nan 0.000 0.443 112 T N 0.800 115.386 114.554 0.054 0.000 2.821 112 T HA -0.141 4.209 4.350 0.000 0.000 0.267 112 T C 1.503 176.240 174.700 0.062 0.000 1.046 112 T CA 1.133 63.262 62.100 0.048 0.000 1.139 112 T CB -0.339 68.558 68.868 0.048 0.000 0.871 112 T HN 0.191 nan 8.240 nan 0.000 0.454 113 F N 2.161 122.096 119.950 -0.025 0.000 2.134 113 F HA -0.164 4.363 4.527 0.000 0.000 0.299 113 F C 2.391 178.170 175.800 -0.035 0.000 1.097 113 F CA 1.344 59.327 58.000 -0.027 0.000 1.264 113 F CB -0.713 38.270 39.000 -0.029 0.000 1.001 113 F HN 0.051 nan 8.300 nan 0.000 0.479 114 T N 0.987 115.580 114.554 0.064 0.000 2.701 114 T HA -0.158 4.192 4.350 0.000 0.000 0.263 114 T C 2.016 176.651 174.700 -0.108 0.000 1.040 114 T CA 1.685 63.763 62.100 -0.037 0.000 1.147 114 T CB -0.170 68.720 68.868 0.036 0.000 0.865 114 T HN 0.130 nan 8.240 nan 0.000 0.426 115 M N 1.148 120.711 119.600 -0.063 0.000 2.132 115 M HA 0.033 4.514 4.480 0.000 0.000 0.263 115 M C 1.971 178.196 176.300 -0.125 0.000 1.065 115 M CA 1.585 56.841 55.300 -0.073 0.000 1.122 115 M CB -0.899 31.684 32.600 -0.029 0.000 1.365 115 M HN 0.402 nan 8.290 nan 0.000 0.411 116 E N -0.861 119.260 120.200 -0.132 0.000 2.256 116 E HA 0.369 4.719 4.350 0.000 0.000 0.198 116 E C 1.089 177.572 176.600 -0.195 0.000 0.908 116 E CA 0.405 56.716 56.400 -0.148 0.000 0.915 116 E CB 0.389 30.034 29.700 -0.091 0.000 0.890 116 E HN 0.457 nan 8.360 nan 0.000 0.484 117 G N 1.363 109.995 108.800 -0.280 0.000 2.615 117 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 117 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 117 G C -0.593 174.178 174.900 -0.216 0.000 1.339 117 G CA -0.123 44.702 45.100 -0.458 0.000 0.884 117 G HN 0.196 nan 8.290 nan 0.000 0.559 118 E N -0.943 119.160 120.200 -0.162 0.000 2.415 118 E HA 0.686 5.036 4.350 0.000 0.000 0.255 118 E C -0.638 175.974 176.600 0.020 0.000 0.936 118 E CA -1.188 55.213 56.400 0.002 0.000 0.876 118 E CB 1.126 30.895 29.700 0.115 0.000 1.696 118 E HN 0.405 nan 8.360 nan 0.000 0.435 119 R N 0.447 120.987 120.500 0.067 0.000 2.562 119 R HA 0.480 4.820 4.340 0.000 0.000 0.298 119 R C -0.757 175.598 176.300 0.092 0.000 0.961 119 R CA -0.706 55.441 56.100 0.079 0.000 0.881 119 R CB 1.695 32.057 30.300 0.103 0.000 1.159 119 R HN 0.375 nan 8.270 nan 0.000 0.450 120 S N 4.366 120.131 115.700 0.108 0.000 2.562 120 S HA 0.199 4.669 4.470 0.000 0.000 0.281 120 S C -1.782 172.893 174.600 0.124 0.000 1.333 120 S CA -0.710 57.576 58.200 0.144 0.000 1.052 120 S CB 0.431 63.790 63.200 0.265 0.000 0.884 120 S HN 0.396 nan 8.310 nan 0.000 0.506 121 P HA 0.074 nan 4.420 nan 0.000 0.270 121 P C -0.070 177.261 177.300 0.053 0.000 1.227 121 P CA -0.023 63.118 63.100 0.069 0.000 0.788 121 P CB 0.108 31.842 31.700 0.056 0.000 0.926 122 N N 0.318 119.040 118.700 0.037 0.000 2.708 122 N HA -0.211 4.529 4.740 0.000 0.000 0.249 122 N C -0.503 175.013 175.510 0.010 0.000 1.097 122 N CA 1.346 54.406 53.050 0.018 0.000 0.710 122 N CB -1.589 36.901 38.487 0.004 0.000 1.032 122 N HN 0.576 nan 8.380 nan 0.000 0.551 123 E N -1.562 118.657 120.200 0.030 0.000 2.328 123 E HA -0.351 3.999 4.350 0.000 0.000 0.233 123 E C 0.652 177.244 176.600 -0.013 0.000 1.219 123 E CA 0.864 57.280 56.400 0.026 0.000 0.717 123 E CB -0.892 28.818 29.700 0.017 0.000 1.210 123 E HN 0.725 nan 8.360 nan 0.000 0.381 124 E N -0.633 119.552 120.200 -0.024 0.000 2.204 124 E HA -0.134 4.216 4.350 0.000 0.000 0.194 124 E C 0.059 176.437 176.600 -0.371 0.000 0.989 124 E CA 1.059 57.331 56.400 -0.213 0.000 0.824 124 E CB 0.316 29.863 29.700 -0.256 0.000 0.756 124 E HN 0.371 nan 8.360 nan 0.000 0.477 125 Y N -1.108 119.166 120.300 -0.044 0.000 2.669 125 Y HA 0.253 4.803 4.550 0.000 0.000 0.335 125 Y C 0.188 176.030 175.900 -0.097 0.000 1.116 125 Y CA -1.059 56.995 58.100 -0.077 0.000 1.081 125 Y CB 1.286 39.691 38.460 -0.092 0.000 1.297 125 Y HN -0.226 nan 8.280 nan 0.000 0.484 126 T N -1.815 112.760 114.554 0.035 0.000 2.899 126 T HA 0.068 4.418 4.350 0.000 0.000 0.284 126 T C 1.047 175.631 174.700 -0.193 0.000 1.004 126 T CA -0.731 61.303 62.100 -0.110 0.000 1.043 126 T CB 0.655 69.400 68.868 -0.205 0.000 1.013 126 T HN 0.943 nan 8.240 nan 0.000 0.518 127 W N 2.694 123.829 121.300 -0.275 0.000 2.325 127 W HA -0.208 4.452 4.660 0.000 0.000 0.299 127 W C 1.123 177.500 176.519 -0.236 0.000 1.215 127 W CA 1.713 58.882 57.345 -0.292 0.000 1.244 127 W CB -0.807 28.344 29.460 -0.516 0.000 1.140 127 W HN 0.928 nan 8.180 nan 0.000 0.523 128 E N 0.665 120.012 120.200 -1.422 0.000 2.478 128 E HA -0.113 4.237 4.350 0.000 0.000 0.198 128 E C 1.014 177.116 176.600 -0.829 0.000 1.046 128 E CA 1.105 56.602 56.400 -1.504 0.000 0.870 128 E CB -0.351 28.294 29.700 -1.757 0.000 0.818 128 E HN 0.517 nan 8.360 nan 0.000 0.527 129 E N 0.594 120.475 120.200 -0.532 0.000 2.606 129 E HA 0.038 4.388 4.350 0.000 0.000 0.224 129 E C -0.268 176.071 176.600 -0.434 0.000 0.930 129 E CA -0.313 55.861 56.400 -0.378 0.000 1.125 129 E CB 0.483 30.058 29.700 -0.208 0.000 1.123 129 E HN 0.081 nan 8.360 nan 0.000 0.522 130 D N 3.084 123.251 120.400 -0.389 0.000 2.412 130 D HA -0.021 4.619 4.640 0.000 0.000 0.257 130 D C -1.317 174.713 176.300 -0.451 0.000 1.217 130 D CA -1.371 52.343 54.000 -0.476 0.000 0.897 130 D CB 1.180 41.867 40.800 -0.189 0.000 1.132 130 D HN 0.007 nan 8.370 nan 0.000 0.493 131 P HA -0.082 nan 4.420 nan 0.000 0.228 131 P C 1.376 178.551 177.300 -0.207 0.000 1.151 131 P CA 0.498 63.399 63.100 -0.332 0.000 0.770 131 P CB 0.370 31.888 31.700 -0.303 0.000 0.786 132 L N -1.123 119.988 121.223 -0.187 0.000 2.558 132 L HA 0.194 4.534 4.340 0.000 0.000 0.225 132 L C 1.289 178.003 176.870 -0.261 0.000 1.128 132 L CA -0.373 54.382 54.840 -0.142 0.000 0.868 132 L CB -0.503 41.547 42.059 -0.016 0.000 1.006 132 L HN -0.130 nan 8.230 nan 0.000 0.454 133 A N 0.602 123.290 122.820 -0.220 0.000 2.540 133 A HA 0.420 4.740 4.320 0.000 0.000 0.239 133 A C 0.792 178.215 177.584 -0.268 0.000 1.061 133 A CA 0.517 52.435 52.037 -0.198 0.000 0.758 133 A CB 0.025 18.937 19.000 -0.147 0.000 0.991 133 A HN 0.281 nan 8.150 nan 0.000 0.502 134 G N 0.481 109.117 108.800 -0.273 0.000 2.531 134 G HA2 0.429 4.389 3.960 0.000 0.000 0.281 134 G HA3 0.429 4.389 3.960 0.000 0.000 0.281 134 G C 1.005 175.802 174.900 -0.171 0.000 1.382 134 G CA -0.323 44.610 45.100 -0.278 0.000 1.045 134 G HN 0.637 nan 8.290 nan 0.000 0.533 135 I N -0.170 120.327 120.570 -0.121 0.000 2.118 135 I HA -0.222 3.948 4.170 0.000 0.000 0.241 135 I C 2.678 178.752 176.117 -0.072 0.000 1.070 135 I CA 1.256 62.531 61.300 -0.041 0.000 1.327 135 I CB -0.329 37.656 38.000 -0.025 0.000 1.034 135 I HN 0.360 nan 8.210 nan 0.000 0.405 136 I N 0.988 121.460 120.570 -0.163 0.000 2.127 136 I HA -0.214 3.956 4.170 0.000 0.000 0.241 136 I C -0.150 175.852 176.117 -0.192 0.000 1.075 136 I CA 1.701 62.832 61.300 -0.282 0.000 1.334 136 I CB -1.964 35.718 38.000 -0.529 0.000 1.040 136 I HN 0.210 nan 8.210 nan 0.000 0.405 137 P HA -0.152 nan 4.420 nan 0.000 0.216 137 P C 1.502 178.864 177.300 0.104 0.000 1.153 137 P CA 1.595 64.707 63.100 0.019 0.000 0.848 137 P CB -0.182 31.560 31.700 0.071 0.000 0.787 138 R N -0.430 120.039 120.500 -0.050 0.000 2.083 138 R HA -0.076 4.264 4.340 0.000 0.000 0.237 138 R C 2.569 178.827 176.300 -0.070 0.000 1.137 138 R CA 2.151 58.134 56.100 -0.196 0.000 0.951 138 R CB -1.439 28.526 30.300 -0.559 0.000 0.851 138 R HN 0.200 nan 8.270 nan 0.000 0.434 139 T N 1.743 116.315 114.554 0.030 0.000 2.607 139 T HA -0.155 4.195 4.350 0.000 0.000 0.267 139 T C 1.730 176.512 174.700 0.136 0.000 1.049 139 T CA 1.219 63.405 62.100 0.143 0.000 1.162 139 T CB -0.274 68.660 68.868 0.110 0.000 0.863 139 T HN -0.002 nan 8.240 nan 0.000 0.424 140 L N 0.896 122.205 121.223 0.144 0.000 2.081 140 L HA -0.131 4.209 4.340 0.000 0.000 0.212 140 L C 2.291 179.395 176.870 0.390 0.000 1.080 140 L CA 1.704 56.684 54.840 0.233 0.000 0.754 140 L CB -1.202 40.994 42.059 0.228 0.000 0.893 140 L HN 0.498 nan 8.230 nan 0.000 0.433 141 H N -1.143 118.105 119.070 0.297 0.000 2.436 141 H HA -0.054 4.502 4.556 0.000 0.000 0.294 141 H C 1.793 177.239 175.328 0.197 0.000 1.048 141 H CA 0.988 57.234 56.048 0.331 0.000 1.353 141 H CB 0.562 30.469 29.762 0.241 0.000 1.414 141 H HN 0.326 nan 8.280 nan 0.000 0.536 142 Q N 0.564 120.479 119.800 0.192 0.000 2.245 142 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 142 Q C 2.673 178.676 176.000 0.005 0.000 0.955 142 Q CA 0.386 56.252 55.803 0.106 0.000 0.870 142 Q CB 0.116 28.968 28.738 0.190 0.000 0.945 142 Q HN 0.578 nan 8.270 nan 0.000 0.461 143 I N -0.295 120.251 120.570 -0.040 0.000 2.226 143 I HA -0.243 3.927 4.170 0.000 0.000 0.245 143 I C 1.454 177.323 176.117 -0.414 0.000 1.100 143 I CA 1.102 62.248 61.300 -0.255 0.000 1.374 143 I CB -0.265 37.530 38.000 -0.341 0.000 1.057 143 I HN 0.037 nan 8.210 nan 0.000 0.413 144 F N 0.391 120.262 119.950 -0.131 0.000 2.699 144 F HA -0.071 4.456 4.527 0.000 0.000 0.298 144 F C 2.105 177.847 175.800 -0.096 0.000 1.154 144 F CA 0.836 58.791 58.000 -0.075 0.000 1.457 144 F CB -0.198 38.825 39.000 0.039 0.000 1.106 144 F HN 0.110 nan 8.300 nan 0.000 0.585 145 E N -1.116 119.079 120.200 -0.008 0.000 2.583 145 E HA 0.041 4.391 4.350 0.000 0.000 0.213 145 E C 1.679 178.264 176.600 -0.025 0.000 0.989 145 E CA 0.086 56.471 56.400 -0.025 0.000 0.991 145 E CB 0.341 29.989 29.700 -0.088 0.000 1.040 145 E HN 0.017 nan 8.360 nan 0.000 0.481 146 K N -0.488 119.866 120.400 -0.077 0.000 2.286 146 K HA 0.265 4.585 4.320 0.000 0.000 0.203 146 K C 1.547 178.082 176.600 -0.109 0.000 1.078 146 K CA 0.444 56.683 56.287 -0.079 0.000 0.957 146 K CB 0.317 32.759 32.500 -0.097 0.000 1.018 146 K HN 0.054 nan 8.250 nan 0.000 0.484 147 L N -0.063 121.015 121.223 -0.241 0.000 2.168 147 L HA 0.008 4.348 4.340 0.000 0.000 0.203 147 L C 1.901 178.795 176.870 0.040 0.000 1.078 147 L CA 1.074 55.767 54.840 -0.245 0.000 0.780 147 L CB -0.525 41.042 42.059 -0.820 0.000 0.939 147 L HN 0.106 nan 8.230 nan 0.000 0.451 148 T N -0.578 114.057 114.554 0.136 0.000 2.746 148 T HA -0.168 4.182 4.350 0.000 0.000 0.267 148 T C 0.730 175.520 174.700 0.150 0.000 1.039 148 T CA 1.458 63.735 62.100 0.295 0.000 1.142 148 T CB -0.328 68.722 68.868 0.304 0.000 0.866 148 T HN 0.251 nan 8.240 nan 0.000 0.444 149 D N 1.254 121.704 120.400 0.084 0.000 2.494 149 D HA 0.167 4.807 4.640 0.000 0.000 0.249 149 D C 0.717 177.045 176.300 0.045 0.000 1.223 149 D CA 0.281 54.315 54.000 0.056 0.000 0.865 149 D CB -0.413 40.408 40.800 0.035 0.000 0.974 149 D HN 0.433 nan 8.370 nan 0.000 0.491 150 N N -1.187 117.549 118.700 0.060 0.000 1.926 150 N HA 0.064 4.805 4.740 0.000 0.000 0.221 150 N C 0.151 175.702 175.510 0.069 0.000 1.410 150 N CA -0.077 53.003 53.050 0.050 0.000 0.711 150 N CB 0.963 39.468 38.487 0.030 0.000 1.126 150 N HN 0.100 nan 8.380 nan 0.000 0.546 151 G N 2.777 111.634 108.800 0.096 0.000 2.352 151 G HA2 -0.274 3.686 3.960 0.000 0.000 0.283 151 G HA3 -0.274 3.686 3.960 0.000 0.000 0.283 151 G C -0.021 174.946 174.900 0.111 0.000 0.946 151 G CA 1.323 46.484 45.100 0.103 0.000 1.317 151 G HN 0.344 nan 8.290 nan 0.000 0.478 152 T N -2.117 112.543 114.554 0.177 0.000 2.856 152 T HA 0.632 4.982 4.350 0.000 0.000 0.283 152 T C -0.085 174.758 174.700 0.239 0.000 1.008 152 T CA -0.665 61.541 62.100 0.177 0.000 0.997 152 T CB 2.297 71.261 68.868 0.160 0.000 0.992 152 T HN 0.346 nan 8.240 nan 0.000 0.454 153 E N 2.704 122.983 120.200 0.132 0.000 2.217 153 E HA 0.451 4.801 4.350 0.000 0.000 0.279 153 E C -0.771 175.910 176.600 0.136 0.000 1.068 153 E CA -0.512 55.921 56.400 0.055 0.000 0.882 153 E CB 0.180 29.894 29.700 0.023 0.000 1.039 153 E HN 0.580 nan 8.360 nan 0.000 0.418 154 F N 1.025 120.994 119.950 0.030 0.000 2.675 154 F HA 0.712 5.239 4.527 0.000 0.000 0.324 154 F C -0.825 174.995 175.800 0.034 0.000 1.106 154 F CA -1.199 56.814 58.000 0.021 0.000 0.970 154 F CB 1.685 40.674 39.000 -0.020 0.000 1.385 154 F HN 0.133 nan 8.300 nan 0.000 0.489 155 S N 1.056 116.940 115.700 0.306 0.000 2.603 155 S HA 0.676 5.147 4.470 0.000 0.000 0.274 155 S C -1.985 172.766 174.600 0.252 0.000 1.168 155 S CA -0.532 57.775 58.200 0.177 0.000 0.963 155 S CB 1.223 64.449 63.200 0.044 0.000 1.078 155 S HN 0.756 nan 8.310 nan 0.000 0.477 156 V N 5.483 125.511 119.914 0.189 0.000 2.398 156 V HA 0.579 4.699 4.120 0.000 0.000 0.286 156 V C -0.142 176.012 176.094 0.099 0.000 1.026 156 V CA -0.629 61.745 62.300 0.124 0.000 0.868 156 V CB 1.523 33.362 31.823 0.026 0.000 0.982 156 V HN 0.801 nan 8.190 nan 0.000 0.443 157 K N 3.201 123.662 120.400 0.102 0.000 2.316 157 K HA 0.825 5.146 4.320 0.000 0.000 0.251 157 K C -1.009 175.607 176.600 0.027 0.000 0.934 157 K CA -0.693 55.629 56.287 0.058 0.000 0.802 157 K CB 2.508 35.065 32.500 0.095 0.000 1.171 157 K HN 0.628 nan 8.250 nan 0.000 0.426 158 V N -1.287 118.610 119.914 -0.028 0.000 2.914 158 V HA 0.832 4.952 4.120 0.000 0.000 0.314 158 V C -0.756 175.191 176.094 -0.246 0.000 1.084 158 V CA -0.703 61.512 62.300 -0.142 0.000 0.963 158 V CB 1.756 33.508 31.823 -0.120 0.000 1.025 158 V HN 0.876 nan 8.190 nan 0.000 0.432 159 S N 3.097 118.550 115.700 -0.412 0.000 2.537 159 S HA 0.814 5.284 4.470 0.000 0.000 0.270 159 S C -1.408 172.910 174.600 -0.470 0.000 1.142 159 S CA -0.695 57.310 58.200 -0.326 0.000 0.870 159 S CB 1.851 64.955 63.200 -0.160 0.000 1.112 159 S HN 1.686 nan 8.310 nan 0.000 0.466 160 L N 2.505 123.553 121.223 -0.291 0.000 2.454 160 L HA 0.655 4.995 4.340 0.000 0.000 0.258 160 L C -1.532 175.329 176.870 -0.015 0.000 1.025 160 L CA -0.720 54.015 54.840 -0.176 0.000 0.901 160 L CB 1.106 43.092 42.059 -0.121 0.000 1.210 160 L HN 0.843 nan 8.230 nan 0.000 0.457 161 L N 4.048 125.283 121.223 0.019 0.000 2.275 161 L HA 0.598 4.938 4.340 0.000 0.000 0.288 161 L C -0.428 176.528 176.870 0.144 0.000 1.046 161 L CA 0.395 55.281 54.840 0.076 0.000 0.805 161 L CB 1.043 43.130 42.059 0.047 0.000 1.193 161 L HN 0.634 nan 8.230 nan 0.000 0.426 162 E N 5.428 125.761 120.200 0.223 0.000 2.277 162 E HA 0.562 4.913 4.350 0.000 0.000 0.266 162 E C -1.190 175.628 176.600 0.364 0.000 0.901 162 E CA -0.774 55.797 56.400 0.285 0.000 0.782 162 E CB 2.634 32.532 29.700 0.330 0.000 1.228 162 E HN 0.517 nan 8.360 nan 0.000 0.424 163 I N 2.000 122.771 120.570 0.335 0.000 2.465 163 I HA 0.354 4.524 4.170 0.000 0.000 0.291 163 I C -1.368 174.979 176.117 0.383 0.000 1.014 163 I CA -0.949 60.565 61.300 0.356 0.000 1.093 163 I CB 1.282 39.433 38.000 0.252 0.000 1.267 163 I HN 0.498 nan 8.210 nan 0.000 0.431 164 Y N 6.219 126.718 120.300 0.331 0.000 2.361 164 Y HA 0.274 4.824 4.550 0.000 0.000 0.328 164 Y C 0.356 176.402 175.900 0.243 0.000 1.044 164 Y CA -0.917 57.312 58.100 0.215 0.000 1.085 164 Y CB 1.183 39.761 38.460 0.196 0.000 1.194 164 Y HN 0.727 nan 8.280 nan 0.000 0.438 165 N N 3.880 122.439 118.700 -0.235 0.000 2.716 165 N HA -0.223 4.517 4.740 0.000 0.000 0.250 165 N C -0.471 175.080 175.510 0.068 0.000 1.033 165 N CA 1.652 54.646 53.050 -0.094 0.000 0.727 165 N CB -0.554 37.916 38.487 -0.029 0.000 0.950 165 N HN 0.780 nan 8.380 nan 0.000 0.541 166 E N -2.239 118.007 120.200 0.076 0.000 2.791 166 E HA -0.247 4.104 4.350 0.000 0.000 0.271 166 E C -0.786 175.850 176.600 0.060 0.000 1.044 166 E CA 1.433 57.870 56.400 0.063 0.000 0.814 166 E CB -1.579 28.137 29.700 0.027 0.000 1.400 166 E HN 0.835 nan 8.360 nan 0.000 0.423 167 E N -0.155 120.120 120.200 0.125 0.000 2.256 167 E HA 0.486 4.836 4.350 0.000 0.000 0.267 167 E C -0.148 176.394 176.600 -0.097 0.000 0.892 167 E CA -1.054 55.332 56.400 -0.024 0.000 0.775 167 E CB 1.466 31.166 29.700 -0.000 0.000 1.207 167 E HN -0.130 nan 8.360 nan 0.000 0.420 168 L N 2.580 123.612 121.223 -0.320 0.000 2.309 168 L HA 0.526 4.866 4.340 0.000 0.000 0.282 168 L C -0.606 175.959 176.870 -0.508 0.000 1.036 168 L CA -0.184 54.525 54.840 -0.218 0.000 0.806 168 L CB -0.196 41.791 42.059 -0.120 0.000 1.220 168 L HN 0.543 nan 8.230 nan 0.000 0.429 169 F N 0.584 120.590 119.950 0.093 0.000 2.588 169 F HA 0.387 4.914 4.527 0.000 0.000 0.314 169 F C 0.200 176.034 175.800 0.058 0.000 1.069 169 F CA -0.943 57.103 58.000 0.076 0.000 0.931 169 F CB 1.901 40.963 39.000 0.104 0.000 1.260 169 F HN 0.330 nan 8.300 nan 0.000 0.465 170 D N 2.333 122.855 120.400 0.204 0.000 2.349 170 D HA 0.257 4.897 4.640 0.000 0.000 0.232 170 D C -0.273 176.087 176.300 0.100 0.000 1.071 170 D CA -0.172 53.893 54.000 0.107 0.000 0.832 170 D CB 1.327 42.159 40.800 0.053 0.000 1.086 170 D HN 0.343 nan 8.370 nan 0.000 0.504 171 L N 4.697 125.968 121.223 0.080 0.000 2.783 171 L HA 0.236 4.576 4.340 0.000 0.000 0.236 171 L C 1.006 177.884 176.870 0.014 0.000 1.225 171 L CA 0.351 55.221 54.840 0.050 0.000 1.026 171 L CB -0.313 41.792 42.059 0.077 0.000 1.314 171 L HN 0.574 nan 8.230 nan 0.000 0.489 172 L N -0.950 120.271 121.223 -0.004 0.000 3.066 172 L HA 0.111 4.451 4.340 0.000 0.000 0.272 172 L C 0.609 177.467 176.870 -0.020 0.000 1.101 172 L CA -0.124 54.702 54.840 -0.023 0.000 1.022 172 L CB 0.533 42.556 42.059 -0.060 0.000 1.600 172 L HN 0.337 nan 8.230 nan 0.000 0.559 173 N N 2.594 121.287 118.700 -0.012 0.000 2.442 173 N HA 0.074 4.814 4.740 0.000 0.000 0.265 173 N C -1.706 173.801 175.510 -0.007 0.000 1.138 173 N CA -1.083 51.962 53.050 -0.009 0.000 0.956 173 N CB 0.704 39.189 38.487 -0.003 0.000 1.067 173 N HN -0.061 nan 8.380 nan 0.000 0.474 174 P HA 0.021 nan 4.420 nan 0.000 0.245 174 P C 0.262 177.558 177.300 -0.007 0.000 1.212 174 P CA 0.308 63.402 63.100 -0.011 0.000 0.774 174 P CB 0.351 32.043 31.700 -0.013 0.000 0.999 175 S N -0.550 115.148 115.700 -0.003 0.000 2.345 175 S HA 0.006 4.476 4.470 0.000 0.000 0.219 175 S C 1.260 175.860 174.600 -0.000 0.000 1.031 175 S CA 0.764 58.963 58.200 -0.001 0.000 0.984 175 S CB -0.289 62.911 63.200 0.001 0.000 0.874 175 S HN 0.206 nan 8.310 nan 0.000 0.451 176 S N 1.381 117.083 115.700 0.004 0.000 2.704 176 S HA 0.385 4.855 4.470 0.000 0.000 0.305 176 S C -0.670 173.935 174.600 0.008 0.000 1.107 176 S CA -0.981 57.224 58.200 0.008 0.000 0.993 176 S CB 1.070 64.279 63.200 0.014 0.000 1.110 176 S HN 0.528 nan 8.310 nan 0.000 0.534 177 D N -0.060 120.346 120.400 0.010 0.000 2.388 177 D HA 0.125 4.765 4.640 0.000 0.000 0.254 177 D C 1.274 177.593 176.300 0.031 0.000 1.111 177 D CA -0.619 53.383 54.000 0.003 0.000 0.993 177 D CB 0.701 41.495 40.800 -0.011 0.000 1.118 177 D HN 0.327 nan 8.370 nan 0.000 0.502 178 V N -2.267 117.650 119.914 0.006 0.000 3.590 178 V HA -0.044 4.076 4.120 0.000 0.000 0.272 178 V C 1.488 177.666 176.094 0.139 0.000 1.233 178 V CA 1.004 63.335 62.300 0.051 0.000 1.182 178 V CB -0.733 31.005 31.823 -0.142 0.000 0.901 178 V HN 0.515 nan 8.190 nan 0.000 0.485 179 S N -0.135 115.631 115.700 0.109 0.000 2.535 179 S HA 0.202 4.672 4.470 0.000 0.000 0.214 179 S C 0.710 175.410 174.600 0.167 0.000 0.980 179 S CA -0.247 58.038 58.200 0.143 0.000 0.907 179 S CB -0.180 63.050 63.200 0.050 0.000 0.790 179 S HN 0.708 nan 8.310 nan 0.000 0.510 180 E N 2.253 122.535 120.200 0.137 0.000 2.105 180 E HA 0.254 4.604 4.350 0.000 0.000 0.285 180 E C -0.472 176.121 176.600 -0.013 0.000 1.055 180 E CA -0.062 56.373 56.400 0.058 0.000 0.843 180 E CB 0.534 30.258 29.700 0.040 0.000 1.067 180 E HN 0.309 nan 8.360 nan 0.000 0.398 181 R N 3.390 123.821 120.500 -0.115 0.000 2.234 181 R HA 0.283 4.623 4.340 0.000 0.000 0.324 181 R C -0.442 175.728 176.300 -0.216 0.000 1.054 181 R CA -0.850 55.047 56.100 -0.339 0.000 0.912 181 R CB 0.520 30.642 30.300 -0.298 0.000 1.030 181 R HN 0.270 nan 8.270 nan 0.000 0.455 182 L N 2.448 123.528 121.223 -0.237 0.000 2.453 182 L HA 0.157 4.498 4.340 0.000 0.000 0.261 182 L C 0.527 177.311 176.870 -0.142 0.000 1.179 182 L CA 0.298 55.062 54.840 -0.128 0.000 0.813 182 L CB 0.672 42.676 42.059 -0.090 0.000 1.110 182 L HN 0.504 nan 8.230 nan 0.000 0.466 183 Q N 1.856 121.596 119.800 -0.099 0.000 2.266 183 Q HA 0.636 4.976 4.340 0.000 0.000 0.261 183 Q C -0.810 174.996 176.000 -0.325 0.000 0.985 183 Q CA -0.478 55.186 55.803 -0.232 0.000 0.873 183 Q CB 2.491 31.122 28.738 -0.178 0.000 1.306 183 Q HN 0.529 nan 8.270 nan 0.000 0.447 184 M N 2.618 121.879 119.600 -0.566 0.000 2.321 184 M HA 0.582 5.063 4.480 0.000 0.000 0.315 184 M C -1.939 173.959 176.300 -0.669 0.000 1.052 184 M CA -0.429 54.622 55.300 -0.415 0.000 0.936 184 M CB 0.991 33.467 32.600 -0.205 0.000 1.639 184 M HN 0.611 nan 8.290 nan 0.000 0.433 185 F N 0.602 120.548 119.950 -0.006 0.000 2.640 185 F HA 0.489 5.016 4.527 0.000 0.000 0.324 185 F C -0.641 175.158 175.800 -0.002 0.000 1.077 185 F CA -0.882 57.117 58.000 -0.003 0.000 0.965 185 F CB 1.261 40.258 39.000 -0.004 0.000 1.351 185 F HN 0.488 nan 8.300 nan 0.000 0.487 186 D N 0.065 120.586 120.400 0.202 0.000 2.304 186 D HA 0.154 4.794 4.640 0.000 0.000 0.250 186 D C -0.856 175.498 176.300 0.090 0.000 1.107 186 D CA -0.151 53.913 54.000 0.107 0.000 0.885 186 D CB 0.614 41.460 40.800 0.077 0.000 1.192 186 D HN 0.288 nan 8.370 nan 0.000 0.436 187 D N 2.390 122.825 120.400 0.058 0.000 2.402 187 D HA 0.071 4.711 4.640 0.000 0.000 0.235 187 D C -1.350 174.963 176.300 0.022 0.000 1.226 187 D CA -2.204 51.818 54.000 0.037 0.000 0.918 187 D CB 1.032 41.848 40.800 0.027 0.000 1.043 187 D HN 0.145 nan 8.370 nan 0.000 0.506 188 P HA -0.159 nan 4.420 nan 0.000 0.221 188 P C 1.071 178.374 177.300 0.005 0.000 1.145 188 P CA 0.746 63.852 63.100 0.010 0.000 0.795 188 P CB 0.666 32.368 31.700 0.003 0.000 0.775 189 R N 0.858 121.360 120.500 0.003 0.000 2.104 189 R HA -0.018 4.322 4.340 0.000 0.000 0.219 189 R C 1.338 177.638 176.300 0.001 0.000 1.150 189 R CA 1.060 57.161 56.100 0.001 0.000 0.900 189 R CB -0.925 29.375 30.300 0.000 0.000 0.804 189 R HN 0.340 nan 8.270 nan 0.000 0.448 190 N N 2.447 121.147 118.700 0.000 0.000 2.426 190 N HA 0.047 4.787 4.740 0.000 0.000 0.275 190 N C -0.747 174.760 175.510 -0.005 0.000 1.019 190 N CA -0.227 52.821 53.050 -0.003 0.000 0.941 190 N CB 1.671 40.155 38.487 -0.005 0.000 1.123 190 N HN 0.096 nan 8.380 nan 0.000 0.486 191 K N 1.883 122.279 120.400 -0.007 0.000 2.455 191 K HA -0.103 4.217 4.320 0.000 0.000 0.269 191 K C 0.084 176.666 176.600 -0.030 0.000 0.972 191 K CA 0.196 56.476 56.287 -0.012 0.000 0.938 191 K CB 0.407 32.902 32.500 -0.008 0.000 0.931 191 K HN 0.687 nan 8.250 nan 0.000 0.507 192 R N -0.513 119.960 120.500 -0.045 0.000 3.516 192 R HA -0.199 4.141 4.340 0.000 0.000 0.271 192 R C -0.156 176.100 176.300 -0.074 0.000 1.098 192 R CA 0.609 56.654 56.100 -0.092 0.000 0.732 192 R CB -1.983 28.238 30.300 -0.131 0.000 1.152 192 R HN 0.829 nan 8.270 nan 0.000 0.455 193 G N -0.851 107.926 108.800 -0.038 0.000 2.694 193 G HA2 0.711 4.672 3.960 0.000 0.000 0.290 193 G HA3 0.711 4.672 3.960 0.000 0.000 0.290 193 G C -0.523 174.378 174.900 0.002 0.000 1.386 193 G CA -0.120 44.968 45.100 -0.021 0.000 0.872 193 G HN 0.321 nan 8.290 nan 0.000 0.475 194 V N -2.261 117.661 119.914 0.012 0.000 3.160 194 V HA 0.820 4.940 4.120 0.000 0.000 0.310 194 V C -0.758 175.367 176.094 0.052 0.000 1.181 194 V CA -1.278 61.044 62.300 0.037 0.000 1.047 194 V CB 1.877 33.716 31.823 0.026 0.000 1.068 194 V HN 0.721 nan 8.190 nan 0.000 0.441 195 I N 1.669 122.297 120.570 0.095 0.000 2.436 195 I HA 0.513 4.683 4.170 0.000 0.000 0.289 195 I C -1.303 174.903 176.117 0.148 0.000 1.010 195 I CA -0.503 60.863 61.300 0.110 0.000 1.098 195 I CB 2.009 40.081 38.000 0.120 0.000 1.266 195 I HN 0.502 nan 8.210 nan 0.000 0.434 196 I N 6.719 127.346 120.570 0.094 0.000 2.328 196 I HA 0.208 4.378 4.170 0.000 0.000 0.287 196 I C 0.326 176.503 176.117 0.101 0.000 1.012 196 I CA -0.331 61.015 61.300 0.077 0.000 1.195 196 I CB 1.021 39.038 38.000 0.027 0.000 1.350 196 I HN 0.417 nan 8.210 nan 0.000 0.464 197 K N 5.332 125.835 120.400 0.171 0.000 2.416 197 K HA 0.337 4.657 4.320 0.000 0.000 0.283 197 K C 1.132 177.778 176.600 0.077 0.000 1.037 197 K CA 0.882 57.260 56.287 0.152 0.000 0.995 197 K CB 0.247 32.911 32.500 0.273 0.000 0.938 197 K HN 0.892 nan 8.250 nan 0.000 0.475 198 G N 3.456 112.284 108.800 0.048 0.000 2.176 198 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 198 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 198 G C 0.048 174.958 174.900 0.016 0.000 0.979 198 G CA 0.094 45.210 45.100 0.027 0.000 0.641 198 G HN 0.599 nan 8.290 nan 0.000 0.530 199 L N 0.893 122.126 121.223 0.018 0.000 2.455 199 L HA 0.524 4.865 4.340 0.000 0.000 0.272 199 L C 0.606 177.475 176.870 -0.001 0.000 1.174 199 L CA -0.352 54.492 54.840 0.007 0.000 0.869 199 L CB 0.824 42.887 42.059 0.007 0.000 1.130 199 L HN 0.284 nan 8.230 nan 0.000 0.474 200 E N 3.813 124.007 120.200 -0.011 0.000 2.216 200 E HA 0.203 4.553 4.350 0.000 0.000 0.279 200 E C -1.210 175.369 176.600 -0.034 0.000 0.997 200 E CA -0.197 56.192 56.400 -0.018 0.000 0.817 200 E CB 1.019 30.709 29.700 -0.017 0.000 1.096 200 E HN 0.442 nan 8.360 nan 0.000 0.393 201 E N 4.519 124.703 120.200 -0.028 0.000 2.183 201 E HA 0.271 4.621 4.350 0.000 0.000 0.250 201 E C -0.333 176.248 176.600 -0.033 0.000 0.901 201 E CA -0.311 56.068 56.400 -0.034 0.000 0.741 201 E CB 0.899 30.591 29.700 -0.014 0.000 1.182 201 E HN 0.504 nan 8.360 nan 0.000 0.425 202 I N 1.987 122.530 120.570 -0.045 0.000 2.575 202 I HA 0.060 4.230 4.170 0.000 0.000 0.285 202 I C 0.505 176.597 176.117 -0.041 0.000 1.085 202 I CA 0.159 61.439 61.300 -0.033 0.000 1.403 202 I CB 0.960 38.942 38.000 -0.031 0.000 1.409 202 I HN 0.284 nan 8.210 nan 0.000 0.557 203 T N 5.698 120.210 114.554 -0.070 0.000 2.799 203 T HA 0.334 4.684 4.350 0.000 0.000 0.286 203 T C -0.155 174.399 174.700 -0.243 0.000 0.973 203 T CA -0.463 61.530 62.100 -0.179 0.000 1.035 203 T CB 1.291 69.980 68.868 -0.298 0.000 0.932 203 T HN 0.221 nan 8.240 nan 0.000 0.469 204 V N 4.672 124.523 119.914 -0.104 0.000 2.318 204 V HA 0.200 4.320 4.120 0.000 0.000 0.271 204 V C 0.497 176.670 176.094 0.131 0.000 1.030 204 V CA -0.510 61.831 62.300 0.069 0.000 0.844 204 V CB 0.353 32.358 31.823 0.303 0.000 1.015 204 V HN 0.939 nan 8.190 nan 0.000 0.460 205 H N 2.944 122.115 119.070 0.168 0.000 2.436 205 H HA 0.087 4.643 4.556 0.000 0.000 0.294 205 H C 0.847 176.195 175.328 0.034 0.000 1.048 205 H CA 1.152 57.273 56.048 0.122 0.000 1.353 205 H CB 0.223 30.005 29.762 0.034 0.000 1.414 205 H HN 0.815 nan 8.280 nan 0.000 0.536 206 N N -1.672 116.952 118.700 -0.126 0.000 2.927 206 N HA 0.074 4.814 4.740 0.000 0.000 0.248 206 N C 0.177 175.224 175.510 -0.771 0.000 1.443 206 N CA -0.929 51.798 53.050 -0.537 0.000 0.870 206 N CB 1.441 39.826 38.487 -0.171 0.000 1.444 206 N HN -0.142 nan 8.380 nan 0.000 0.519 207 K N -0.446 119.500 120.400 -0.756 0.000 2.044 207 K HA -0.252 4.068 4.320 0.000 0.000 0.210 207 K C 0.485 177.125 176.600 0.067 0.000 1.049 207 K CA 2.155 58.282 56.287 -0.266 0.000 0.927 207 K CB -0.414 32.076 32.500 -0.016 0.000 0.713 207 K HN 0.703 nan 8.250 nan 0.000 0.443 208 D N 0.637 121.070 120.400 0.056 0.000 2.403 208 D HA -0.141 4.499 4.640 0.000 0.000 0.227 208 D C 1.381 177.718 176.300 0.062 0.000 0.995 208 D CA 0.869 54.947 54.000 0.131 0.000 0.928 208 D CB 0.147 40.998 40.800 0.086 0.000 0.887 208 D HN 0.425 nan 8.370 nan 0.000 0.529 209 E N -1.111 119.084 120.200 -0.009 0.000 2.431 209 E HA -0.021 4.329 4.350 0.000 0.000 0.200 209 E C 2.083 178.662 176.600 -0.035 0.000 0.995 209 E CA 0.175 56.571 56.400 -0.006 0.000 0.915 209 E CB 0.479 30.195 29.700 0.027 0.000 0.930 209 E HN 0.200 nan 8.360 nan 0.000 0.496 210 V N -0.179 119.693 119.914 -0.071 0.000 2.379 210 V HA -0.201 3.919 4.120 0.000 0.000 0.245 210 V C 2.119 178.046 176.094 -0.277 0.000 1.044 210 V CA 1.537 63.776 62.300 -0.102 0.000 1.036 210 V CB -0.830 30.977 31.823 -0.027 0.000 0.664 210 V HN 0.328 nan 8.190 nan 0.000 0.453 211 Y N 1.575 121.456 120.300 -0.699 0.000 2.181 211 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 211 Y C 2.853 178.548 175.900 -0.341 0.000 1.146 211 Y CA 2.458 60.097 58.100 -0.767 0.000 1.164 211 Y CB -0.579 37.199 38.460 -1.137 0.000 0.982 211 Y HN 0.469 nan 8.280 nan 0.000 0.515 212 Q N 0.205 119.852 119.800 -0.256 0.000 2.112 212 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 212 Q C 2.205 178.079 176.000 -0.209 0.000 0.987 212 Q CA 2.587 58.261 55.803 -0.214 0.000 0.858 212 Q CB -0.384 28.311 28.738 -0.071 0.000 0.905 212 Q HN 0.677 nan 8.270 nan 0.000 0.420 213 I N 0.625 121.108 120.570 -0.145 0.000 2.179 213 I HA -0.317 3.853 4.170 0.000 0.000 0.242 213 I C 2.332 178.393 176.117 -0.094 0.000 1.088 213 I CA 0.963 62.216 61.300 -0.077 0.000 1.357 213 I CB -0.307 37.692 38.000 -0.001 0.000 1.051 213 I HN 0.260 nan 8.210 nan 0.000 0.409 214 L N 0.195 121.326 121.223 -0.154 0.000 2.083 214 L HA -0.212 4.128 4.340 0.000 0.000 0.209 214 L C 2.501 179.234 176.870 -0.229 0.000 1.083 214 L CA 1.389 56.141 54.840 -0.147 0.000 0.752 214 L CB -0.714 41.226 42.059 -0.197 0.000 0.899 214 L HN 0.278 nan 8.230 nan 0.000 0.433 215 E N 0.502 120.455 120.200 -0.412 0.000 2.058 215 E HA -0.253 4.097 4.350 0.000 0.000 0.194 215 E C 2.245 178.733 176.600 -0.188 0.000 0.997 215 E CA 1.446 57.622 56.400 -0.373 0.000 0.801 215 E CB 0.094 29.511 29.700 -0.472 0.000 0.746 215 E HN 0.384 nan 8.360 nan 0.000 0.450 216 K N -0.556 119.755 120.400 -0.148 0.000 2.026 216 K HA -0.120 4.200 4.320 0.000 0.000 0.208 216 K C 2.217 178.780 176.600 -0.061 0.000 1.048 216 K CA 1.109 57.344 56.287 -0.087 0.000 0.929 216 K CB -0.353 32.108 32.500 -0.066 0.000 0.713 216 K HN 0.175 nan 8.250 nan 0.000 0.439 217 G N 1.242 110.017 108.800 -0.042 0.000 2.469 217 G HA2 -0.311 3.650 3.960 0.000 0.000 0.219 217 G HA3 -0.311 3.650 3.960 0.000 0.000 0.219 217 G C 1.623 176.515 174.900 -0.014 0.000 1.150 217 G CA 1.163 46.262 45.100 -0.003 0.000 0.763 217 G HN 0.378 nan 8.290 nan 0.000 0.561 218 A N 1.146 123.944 122.820 -0.036 0.000 1.902 218 A HA 0.246 4.567 4.320 0.000 0.000 0.217 218 A C 2.834 180.391 177.584 -0.044 0.000 1.181 218 A CA 2.338 54.354 52.037 -0.035 0.000 0.623 218 A CB -0.819 18.150 19.000 -0.052 0.000 0.818 218 A HN 0.861 nan 8.150 nan 0.000 0.443 219 A N -0.313 122.473 122.820 -0.057 0.000 1.933 219 A HA -0.157 4.163 4.320 0.000 0.000 0.218 219 A C 2.111 179.655 177.584 -0.067 0.000 1.175 219 A CA 1.797 53.799 52.037 -0.058 0.000 0.628 219 A CB -0.376 18.589 19.000 -0.058 0.000 0.814 219 A HN 0.556 nan 8.150 nan 0.000 0.444 220 K N -0.956 119.404 120.400 -0.066 0.000 2.155 220 K HA -0.017 4.303 4.320 0.000 0.000 0.203 220 K C 2.202 178.723 176.600 -0.132 0.000 1.052 220 K CA 0.605 56.840 56.287 -0.087 0.000 0.948 220 K CB -0.126 32.338 32.500 -0.061 0.000 0.728 220 K HN 0.233 nan 8.250 nan 0.000 0.448 221 R N 0.523 120.969 120.500 -0.089 0.000 2.105 221 R HA -0.092 4.248 4.340 0.000 0.000 0.239 221 R C 2.161 178.372 176.300 -0.148 0.000 1.135 221 R CA 1.518 57.562 56.100 -0.093 0.000 0.967 221 R CB -0.820 29.485 30.300 0.007 0.000 0.861 221 R HN 0.240 nan 8.270 nan 0.000 0.442 222 T N 0.447 114.937 114.554 -0.106 0.000 2.746 222 T HA -0.102 4.248 4.350 0.000 0.000 0.267 222 T C 1.845 176.454 174.700 -0.153 0.000 1.039 222 T CA 1.919 63.959 62.100 -0.101 0.000 1.142 222 T CB -0.282 68.545 68.868 -0.067 0.000 0.866 222 T HN 0.315 nan 8.240 nan 0.000 0.444 223 T N 2.096 116.548 114.554 -0.169 0.000 2.708 223 T HA -0.050 4.300 4.350 0.000 0.000 0.266 223 T C 2.416 176.935 174.700 -0.302 0.000 1.037 223 T CA 1.215 63.202 62.100 -0.189 0.000 1.146 223 T CB -0.594 68.180 68.868 -0.157 0.000 0.865 223 T HN 0.435 nan 8.240 nan 0.000 0.435 224 A N 1.425 123.963 122.820 -0.470 0.000 1.940 224 A HA 0.112 4.433 4.320 0.000 0.000 0.219 224 A C 2.636 179.773 177.584 -0.746 0.000 1.176 224 A CA 1.890 53.419 52.037 -0.846 0.000 0.631 224 A CB -1.077 17.012 19.000 -1.518 0.000 0.814 224 A HN 0.517 nan 8.150 nan 0.000 0.446 225 A N -0.693 121.844 122.820 -0.472 0.000 1.902 225 A HA -0.116 4.204 4.320 0.000 0.000 0.217 225 A C 2.471 179.962 177.584 -0.156 0.000 1.181 225 A CA 2.525 54.443 52.037 -0.199 0.000 0.623 225 A CB -1.298 17.657 19.000 -0.075 0.000 0.818 225 A HN 0.745 nan 8.150 nan 0.000 0.443 226 T N -1.382 113.075 114.554 -0.162 0.000 2.904 226 T HA -0.006 4.344 4.350 0.000 0.000 0.267 226 T C 1.782 176.405 174.700 -0.130 0.000 1.059 226 T CA 1.396 63.427 62.100 -0.115 0.000 1.137 226 T CB -0.402 68.410 68.868 -0.094 0.000 0.879 226 T HN 0.316 nan 8.240 nan 0.000 0.467 227 L N -0.602 120.504 121.223 -0.194 0.000 2.131 227 L HA 0.336 4.677 4.340 0.000 0.000 0.206 227 L C 1.196 177.944 176.870 -0.203 0.000 1.087 227 L CA 0.674 55.401 54.840 -0.188 0.000 0.767 227 L CB -0.226 41.698 42.059 -0.226 0.000 0.917 227 L HN 0.336 nan 8.230 nan 0.000 0.441 228 M N -0.275 119.148 119.600 -0.294 0.000 2.383 228 M HA 0.242 4.723 4.480 0.000 0.000 0.325 228 M C -0.471 175.756 176.300 -0.122 0.000 1.092 228 M CA -0.259 54.843 55.300 -0.329 0.000 0.961 228 M CB 1.886 33.974 32.600 -0.853 0.000 1.672 228 M HN 0.023 nan 8.290 nan 0.000 0.438 229 N N 1.907 120.630 118.700 0.038 0.000 2.411 229 N HA 0.223 4.964 4.740 0.000 0.000 0.261 229 N C 0.365 175.984 175.510 0.181 0.000 1.248 229 N CA 0.098 53.217 53.050 0.114 0.000 0.885 229 N CB 0.437 39.005 38.487 0.135 0.000 1.062 229 N HN 0.943 nan 8.380 nan 0.000 0.471 230 A N 1.754 124.641 122.820 0.111 0.000 2.640 230 A HA -0.280 4.040 4.320 0.000 0.000 0.300 230 A C 0.938 178.620 177.584 0.163 0.000 1.499 230 A CA 0.780 52.879 52.037 0.102 0.000 0.759 230 A CB -2.285 16.755 19.000 0.066 0.000 1.048 230 A HN 0.916 nan 8.150 nan 0.000 0.450 231 Y N 1.323 121.637 120.300 0.024 0.000 2.151 231 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 231 Y C 2.555 178.477 175.900 0.037 0.000 1.166 231 Y CA 3.045 61.152 58.100 0.012 0.000 1.163 231 Y CB -0.215 38.128 38.460 -0.194 0.000 0.974 231 Y HN 0.940 nan 8.280 nan 0.000 0.511 232 S N -1.925 113.829 115.700 0.091 0.000 2.447 232 S HA -0.124 4.346 4.470 0.000 0.000 0.233 232 S C 1.874 176.425 174.600 -0.082 0.000 1.006 232 S CA 1.242 59.443 58.200 0.002 0.000 0.957 232 S CB -0.432 62.803 63.200 0.058 0.000 0.773 232 S HN 0.386 nan 8.310 nan 0.000 0.507 233 S N 1.412 117.069 115.700 -0.072 0.000 2.456 233 S HA 0.241 4.712 4.470 0.000 0.000 0.224 233 S C 1.767 176.264 174.600 -0.171 0.000 1.035 233 S CA -0.056 58.081 58.200 -0.104 0.000 0.940 233 S CB -0.031 63.129 63.200 -0.067 0.000 0.799 233 S HN 0.526 nan 8.310 nan 0.000 0.508 234 R N 1.685 122.089 120.500 -0.160 0.000 2.300 234 R HA 0.198 4.539 4.340 0.000 0.000 0.199 234 R C 0.540 176.622 176.300 -0.363 0.000 0.920 234 R CA 0.110 56.064 56.100 -0.242 0.000 1.046 234 R CB 0.243 30.424 30.300 -0.199 0.000 0.984 234 R HN 0.349 nan 8.270 nan 0.000 0.493 235 S N 0.083 115.552 115.700 -0.385 0.000 2.654 235 S HA 0.302 4.772 4.470 0.000 0.000 0.283 235 S C -0.366 173.990 174.600 -0.407 0.000 1.180 235 S CA -0.823 57.135 58.200 -0.403 0.000 1.021 235 S CB 1.379 64.134 63.200 -0.742 0.000 1.018 235 S HN 0.111 nan 8.310 nan 0.000 0.532 236 H N 1.059 120.102 119.070 -0.044 0.000 2.466 236 H HA 0.578 5.134 4.556 0.000 0.000 0.338 236 H C -0.385 174.981 175.328 0.063 0.000 1.091 236 H CA -0.473 55.590 56.048 0.024 0.000 1.207 236 H CB 1.772 31.571 29.762 0.063 0.000 1.466 236 H HN 0.839 nan 8.280 nan 0.000 0.493 237 S N 1.790 117.601 115.700 0.185 0.000 2.500 237 S HA 0.505 4.975 4.470 0.000 0.000 0.301 237 S C -0.555 174.150 174.600 0.175 0.000 1.092 237 S CA -0.805 57.499 58.200 0.174 0.000 1.030 237 S CB 1.706 64.998 63.200 0.154 0.000 1.031 237 S HN 0.262 nan 8.310 nan 0.000 0.483 238 V N 4.042 124.050 119.914 0.157 0.000 2.325 238 V HA 0.431 4.551 4.120 0.000 0.000 0.280 238 V C -1.079 175.094 176.094 0.132 0.000 1.016 238 V CA -0.554 61.821 62.300 0.126 0.000 0.818 238 V CB 0.367 32.240 31.823 0.084 0.000 1.019 238 V HN 0.897 nan 8.190 nan 0.000 0.434 239 F N 3.962 123.925 119.950 0.021 0.000 2.371 239 F HA 0.604 5.131 4.527 0.000 0.000 0.363 239 F C 0.612 176.413 175.800 0.001 0.000 1.122 239 F CA 0.118 58.128 58.000 0.017 0.000 1.129 239 F CB 1.128 40.137 39.000 0.015 0.000 1.173 239 F HN 0.419 nan 8.300 nan 0.000 0.489 240 S N 4.659 120.322 115.700 -0.061 0.000 2.509 240 S HA 0.677 5.147 4.470 0.000 0.000 0.297 240 S C -1.060 173.551 174.600 0.019 0.000 1.118 240 S CA -0.741 57.469 58.200 0.017 0.000 1.074 240 S CB 1.909 65.085 63.200 -0.040 0.000 1.038 240 S HN 0.557 nan 8.310 nan 0.000 0.498 241 V N 3.568 123.542 119.914 0.100 0.000 2.482 241 V HA 0.598 4.718 4.120 0.000 0.000 0.295 241 V C -0.964 175.147 176.094 0.029 0.000 1.026 241 V CA -0.133 62.227 62.300 0.100 0.000 0.856 241 V CB 1.608 33.534 31.823 0.172 0.000 1.001 241 V HN 0.898 nan 8.190 nan 0.000 0.424 242 T N 8.492 123.052 114.554 0.011 0.000 2.770 242 T HA 0.608 4.959 4.350 0.000 0.000 0.283 242 T C -0.265 174.409 174.700 -0.043 0.000 0.988 242 T CA -0.096 61.974 62.100 -0.049 0.000 0.957 242 T CB 0.938 69.775 68.868 -0.051 0.000 0.930 242 T HN 0.569 nan 8.240 nan 0.000 0.443 243 I N 3.613 124.116 120.570 -0.112 0.000 2.330 243 I HA 0.315 4.485 4.170 0.000 0.000 0.289 243 I C -0.365 175.683 176.117 -0.115 0.000 1.001 243 I CA -0.898 60.368 61.300 -0.056 0.000 1.193 243 I CB 0.734 38.682 38.000 -0.087 0.000 1.345 243 I HN 0.606 nan 8.210 nan 0.000 0.461 244 H N 6.847 125.936 119.070 0.031 0.000 2.594 244 H HA 0.578 5.134 4.556 0.000 0.000 0.304 244 H C -0.432 174.936 175.328 0.066 0.000 1.068 244 H CA -0.158 55.907 56.048 0.030 0.000 1.308 244 H CB 0.951 30.727 29.762 0.023 0.000 1.409 244 H HN 0.468 nan 8.280 nan 0.000 0.460 245 M N 2.203 121.876 119.600 0.122 0.000 2.662 245 M HA 0.403 4.884 4.480 0.000 0.000 0.310 245 M C -0.454 175.896 176.300 0.083 0.000 1.204 245 M CA -0.788 54.584 55.300 0.119 0.000 0.891 245 M CB 2.579 35.217 32.600 0.063 0.000 1.732 245 M HN 0.396 nan 8.290 nan 0.000 0.467 246 K N 1.952 122.406 120.400 0.090 0.000 2.803 246 K HA 0.201 4.521 4.320 0.000 0.000 0.229 246 K C -1.417 175.221 176.600 0.064 0.000 1.084 246 K CA -0.176 56.147 56.287 0.060 0.000 1.063 246 K CB 1.145 33.677 32.500 0.052 0.000 1.254 246 K HN 0.761 nan 8.250 nan 0.000 0.551 247 E N 2.615 122.844 120.200 0.048 0.000 2.129 247 E HA 0.098 4.448 4.350 0.000 0.000 0.283 247 E C -0.979 175.642 176.600 0.034 0.000 1.080 247 E CA -0.149 56.279 56.400 0.045 0.000 0.867 247 E CB 0.748 30.465 29.700 0.028 0.000 1.056 247 E HN 0.304 nan 8.360 nan 0.000 0.404 248 T N 4.937 119.515 114.554 0.039 0.000 3.005 248 T HA 0.097 4.447 4.350 0.000 0.000 0.323 248 T C 0.382 175.098 174.700 0.028 0.000 1.131 248 T CA -0.427 61.691 62.100 0.029 0.000 0.977 248 T CB 0.312 69.197 68.868 0.029 0.000 1.055 248 T HN 0.624 nan 8.240 nan 0.000 0.562 249 T N 0.828 115.395 114.554 0.022 0.000 2.589 249 T HA 0.075 4.425 4.350 0.000 0.000 0.342 249 T C 1.905 176.617 174.700 0.019 0.000 1.044 249 T CA -0.738 61.374 62.100 0.020 0.000 1.020 249 T CB 0.289 69.166 68.868 0.015 0.000 1.070 249 T HN 0.427 nan 8.240 nan 0.000 0.524 250 I N -1.160 119.420 120.570 0.017 0.000 3.164 250 I HA 0.002 4.172 4.170 0.000 0.000 0.278 250 I C 0.557 176.682 176.117 0.013 0.000 1.320 250 I CA 0.832 62.141 61.300 0.015 0.000 1.422 250 I CB -1.658 36.350 38.000 0.014 0.000 1.066 250 I HN 0.419 nan 8.210 nan 0.000 0.503 251 D N 2.052 122.459 120.400 0.012 0.000 2.458 251 D HA 0.286 4.926 4.640 0.000 0.000 0.252 251 D C 1.839 178.146 176.300 0.010 0.000 1.221 251 D CA 1.795 55.801 54.000 0.010 0.000 0.985 251 D CB -0.209 40.597 40.800 0.009 0.000 1.050 251 D HN 0.378 nan 8.370 nan 0.000 0.411 252 G N 0.120 108.926 108.800 0.011 0.000 4.611 252 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 252 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 252 G C -0.787 174.119 174.900 0.010 0.000 0.717 252 G CA -0.378 44.728 45.100 0.010 0.000 0.953 252 G HN 0.264 nan 8.290 nan 0.000 0.728 253 E N 1.401 121.607 120.200 0.010 0.000 2.130 253 E HA 0.423 4.774 4.350 0.000 0.000 0.284 253 E C -0.842 175.764 176.600 0.010 0.000 1.018 253 E CA -0.496 55.909 56.400 0.008 0.000 0.817 253 E CB 1.045 30.749 29.700 0.007 0.000 1.078 253 E HN 0.405 nan 8.360 nan 0.000 0.396 254 E N 4.673 124.879 120.200 0.010 0.000 1.936 254 E HA 0.171 4.522 4.350 0.000 0.000 0.267 254 E C -0.061 176.544 176.600 0.010 0.000 1.076 254 E CA -0.387 56.021 56.400 0.013 0.000 0.870 254 E CB 0.210 29.919 29.700 0.014 0.000 1.093 254 E HN 0.483 nan 8.360 nan 0.000 0.411 255 L N -0.367 120.861 121.223 0.007 0.000 2.397 255 L HA 0.361 4.701 4.340 0.000 0.000 0.271 255 L C -0.043 176.827 176.870 -0.001 0.000 1.148 255 L CA -1.074 53.766 54.840 -0.001 0.000 0.825 255 L CB 0.409 42.463 42.059 -0.008 0.000 1.117 255 L HN 0.045 nan 8.230 nan 0.000 0.456 256 V N 3.234 123.143 119.914 -0.008 0.000 2.389 256 V HA 0.340 4.460 4.120 0.000 0.000 0.264 256 V C 0.268 176.344 176.094 -0.030 0.000 1.049 256 V CA -0.273 62.023 62.300 -0.007 0.000 0.932 256 V CB 0.278 32.098 31.823 -0.006 0.000 1.011 256 V HN 0.755 nan 8.190 nan 0.000 0.475 257 K N 5.620 126.004 120.400 -0.027 0.000 2.443 257 K HA 0.663 4.983 4.320 0.000 0.000 0.252 257 K C -1.482 175.071 176.600 -0.078 0.000 0.933 257 K CA -0.823 55.424 56.287 -0.066 0.000 0.792 257 K CB 2.699 35.158 32.500 -0.069 0.000 1.185 257 K HN 0.358 nan 8.250 nan 0.000 0.425 258 I N 2.010 122.506 120.570 -0.124 0.000 2.439 258 I HA 0.378 4.548 4.170 0.000 0.000 0.285 258 I C 0.118 176.134 176.117 -0.168 0.000 1.021 258 I CA -0.497 60.695 61.300 -0.179 0.000 1.091 258 I CB 1.388 39.279 38.000 -0.181 0.000 1.242 258 I HN 0.735 nan 8.210 nan 0.000 0.439 259 G N 5.357 114.058 108.800 -0.165 0.000 2.566 259 G HA2 0.603 4.563 3.960 0.000 0.000 0.311 259 G HA3 0.603 4.563 3.960 0.000 0.000 0.311 259 G C -1.142 173.698 174.900 -0.100 0.000 1.322 259 G CA -0.581 44.453 45.100 -0.108 0.000 0.969 259 G HN 0.475 nan 8.290 nan 0.000 0.490 260 K N 1.789 122.153 120.400 -0.061 0.000 2.426 260 K HA 0.583 4.903 4.320 0.000 0.000 0.254 260 K C -1.638 174.951 176.600 -0.019 0.000 0.936 260 K CA -0.825 55.435 56.287 -0.045 0.000 0.801 260 K CB 2.001 34.472 32.500 -0.048 0.000 1.139 260 K HN 0.340 nan 8.250 nan 0.000 0.424 261 L N 4.037 125.257 121.223 -0.004 0.000 2.333 261 L HA 0.455 4.795 4.340 0.000 0.000 0.280 261 L C -1.539 175.341 176.870 0.018 0.000 1.004 261 L CA -0.143 54.699 54.840 0.003 0.000 0.820 261 L CB 1.408 43.476 42.059 0.015 0.000 1.247 261 L HN 0.617 nan 8.230 nan 0.000 0.416 262 N N 5.726 124.414 118.700 -0.021 0.000 2.424 262 N HA 0.576 5.316 4.740 0.000 0.000 0.271 262 N C -1.370 174.110 175.510 -0.051 0.000 0.985 262 N CA -0.466 52.569 53.050 -0.025 0.000 0.921 262 N CB 1.452 39.888 38.487 -0.086 0.000 1.149 262 N HN 0.484 nan 8.380 nan 0.000 0.492 263 L N 2.677 123.920 121.223 0.033 0.000 2.276 263 L HA 0.496 4.836 4.340 0.000 0.000 0.286 263 L C -0.805 176.086 176.870 0.036 0.000 1.024 263 L CA -1.009 53.837 54.840 0.010 0.000 0.826 263 L CB 1.045 43.118 42.059 0.024 0.000 1.211 263 L HN 0.245 nan 8.230 nan 0.000 0.422 264 V N 1.597 121.497 119.914 -0.024 0.000 2.347 264 V HA 0.228 4.348 4.120 0.000 0.000 0.280 264 V C -0.259 175.922 176.094 0.146 0.000 1.021 264 V CA -0.520 61.820 62.300 0.066 0.000 0.847 264 V CB 1.723 33.562 31.823 0.026 0.000 0.990 264 V HN 0.588 nan 8.190 nan 0.000 0.444 265 D N 5.493 125.978 120.400 0.141 0.000 2.456 265 D HA 0.352 4.992 4.640 0.000 0.000 0.219 265 D C -0.028 176.346 176.300 0.123 0.000 1.126 265 D CA -0.180 53.887 54.000 0.111 0.000 0.890 265 D CB 0.786 41.626 40.800 0.068 0.000 1.025 265 D HN 0.398 nan 8.370 nan 0.000 0.511 266 L N 1.875 123.194 121.223 0.159 0.000 2.464 266 L HA 0.343 4.684 4.340 0.000 0.000 0.264 266 L C 1.313 178.123 176.870 -0.100 0.000 1.199 266 L CA -0.784 54.156 54.840 0.167 0.000 0.818 266 L CB 0.517 42.712 42.059 0.227 0.000 1.102 266 L HN 0.346 nan 8.230 nan 0.000 0.473 267 A N 1.190 123.790 122.820 -0.367 0.000 2.448 267 A HA 0.372 4.692 4.320 0.000 0.000 0.239 267 A C 0.662 178.064 177.584 -0.303 0.000 1.080 267 A CA 0.147 51.904 52.037 -0.466 0.000 0.779 267 A CB -0.150 18.422 19.000 -0.713 0.000 1.026 267 A HN 0.826 nan 8.150 nan 0.000 0.499 268 G N 0.122 108.765 108.800 -0.262 0.000 2.313 268 G HA2 0.339 4.299 3.960 0.000 0.000 0.250 268 G HA3 0.339 4.299 3.960 0.000 0.000 0.250 268 G C 1.039 175.765 174.900 -0.290 0.000 1.281 268 G CA 0.391 45.339 45.100 -0.253 0.000 0.917 268 G HN 1.426 nan 8.290 nan 0.000 0.501 269 S N 1.326 116.771 115.700 -0.425 0.000 2.555 269 S HA -0.063 4.407 4.470 0.000 0.000 0.230 269 S C 1.044 175.503 174.600 -0.235 0.000 0.978 269 S CA 0.535 58.463 58.200 -0.453 0.000 0.934 269 S CB -0.222 62.447 63.200 -0.885 0.000 0.766 269 S HN 0.796 nan 8.310 nan 0.000 0.533 270 E N 1.948 122.038 120.200 -0.183 0.000 2.413 270 E HA 0.206 4.556 4.350 0.000 0.000 0.263 270 E C -0.567 175.987 176.600 -0.077 0.000 1.015 270 E CA 0.149 56.484 56.400 -0.109 0.000 0.916 270 E CB 0.245 29.890 29.700 -0.091 0.000 0.947 270 E HN 0.553 nan 8.360 nan 0.000 0.440 288 I N -0.896 119.654 120.570 -0.032 0.000 2.359 288 I HA 0.567 4.737 4.170 0.000 0.000 0.294 288 I C -0.794 175.300 176.117 -0.039 0.000 0.987 288 I CA -0.425 60.859 61.300 -0.026 0.000 1.225 288 I CB 1.526 39.519 38.000 -0.012 0.000 1.366 288 I HN 0.455 nan 8.210 nan 0.000 0.466 289 N N 4.120 122.805 118.700 -0.024 0.000 2.609 289 N HA 0.162 4.902 4.740 0.000 0.000 0.234 289 N C 0.787 176.314 175.510 0.028 0.000 1.001 289 N CA -0.432 52.614 53.050 -0.006 0.000 0.926 289 N CB 0.891 39.382 38.487 0.008 0.000 1.130 289 N HN 0.765 nan 8.380 nan 0.000 0.510 290 Q N 1.412 121.221 119.800 0.016 0.000 2.096 290 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 290 Q C 1.280 177.287 176.000 0.012 0.000 0.982 290 Q CA 1.801 57.613 55.803 0.014 0.000 0.850 290 Q CB -0.127 28.616 28.738 0.007 0.000 0.901 290 Q HN 0.585 nan 8.270 nan 0.000 0.422 291 S N -0.344 115.359 115.700 0.006 0.000 2.368 291 S HA -0.094 4.376 4.470 0.000 0.000 0.224 291 S C 1.636 176.196 174.600 -0.066 0.000 1.029 291 S CA 1.007 59.152 58.200 -0.092 0.000 0.988 291 S CB -0.358 62.654 63.200 -0.313 0.000 0.838 291 S HN 0.384 nan 8.310 nan 0.000 0.462 292 L N 1.220 122.486 121.223 0.072 0.000 2.027 292 L HA 0.005 4.345 4.340 0.000 0.000 0.206 292 L C 2.007 178.934 176.870 0.094 0.000 1.074 292 L CA 1.371 56.292 54.840 0.134 0.000 0.745 292 L CB -0.616 41.545 42.059 0.170 0.000 0.898 292 L HN 0.201 nan 8.230 nan 0.000 0.433 293 L N -0.834 120.428 121.223 0.065 0.000 2.042 293 L HA -0.226 4.114 4.340 0.000 0.000 0.210 293 L C 2.439 179.332 176.870 0.038 0.000 1.076 293 L CA 2.281 57.153 54.840 0.054 0.000 0.749 293 L CB -1.207 40.872 42.059 0.032 0.000 0.893 293 L HN 0.322 nan 8.230 nan 0.000 0.432 294 T N -0.890 113.673 114.554 0.016 0.000 2.904 294 T HA -0.127 4.223 4.350 0.000 0.000 0.267 294 T C 1.783 176.473 174.700 -0.017 0.000 1.059 294 T CA 1.065 63.160 62.100 -0.009 0.000 1.137 294 T CB -0.241 68.618 68.868 -0.014 0.000 0.879 294 T HN 0.204 nan 8.240 nan 0.000 0.467 295 L N 1.792 123.017 121.223 0.003 0.000 2.046 295 L HA 0.095 4.435 4.340 0.000 0.000 0.208 295 L C 2.469 179.345 176.870 0.010 0.000 1.077 295 L CA 2.052 56.891 54.840 -0.003 0.000 0.747 295 L CB -1.205 40.858 42.059 0.008 0.000 0.896 295 L HN 0.252 nan 8.230 nan 0.000 0.432 296 G N -0.771 108.088 108.800 0.098 0.000 2.418 296 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 296 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 296 G C 1.736 176.606 174.900 -0.050 0.000 1.158 296 G CA 0.821 45.974 45.100 0.089 0.000 0.771 296 G HN 0.423 nan 8.290 nan 0.000 0.545 297 R N -0.300 120.176 120.500 -0.040 0.000 2.092 297 R HA 0.025 4.365 4.340 0.000 0.000 0.231 297 R C 2.624 178.839 176.300 -0.143 0.000 1.119 297 R CA 0.920 56.972 56.100 -0.080 0.000 0.970 297 R CB -0.464 29.797 30.300 -0.065 0.000 0.864 297 R HN 0.283 nan 8.270 nan 0.000 0.440 298 V N 1.137 120.954 119.914 -0.161 0.000 2.343 298 V HA -0.224 3.896 4.120 0.000 0.000 0.247 298 V C 2.148 178.117 176.094 -0.208 0.000 1.051 298 V CA 1.689 63.847 62.300 -0.237 0.000 1.036 298 V CB -0.335 31.365 31.823 -0.205 0.000 0.654 298 V HN 0.269 nan 8.190 nan 0.000 0.451 299 I N -0.245 120.210 120.570 -0.191 0.000 2.252 299 I HA -0.222 3.949 4.170 0.000 0.000 0.245 299 I C 2.549 178.547 176.117 -0.199 0.000 1.102 299 I CA 1.736 62.906 61.300 -0.217 0.000 1.385 299 I CB -0.631 37.165 38.000 -0.339 0.000 1.064 299 I HN 0.294 nan 8.210 nan 0.000 0.414 300 T N 0.812 115.253 114.554 -0.188 0.000 2.684 300 T HA -0.218 4.132 4.350 0.000 0.000 0.267 300 T C 2.047 176.671 174.700 -0.126 0.000 1.036 300 T CA 1.651 63.664 62.100 -0.145 0.000 1.148 300 T CB -0.345 68.454 68.868 -0.113 0.000 0.863 300 T HN 0.492 nan 8.240 nan 0.000 0.436 301 A N 0.946 123.679 122.820 -0.144 0.000 1.902 301 A HA 0.030 4.351 4.320 0.000 0.000 0.217 301 A C 2.321 179.829 177.584 -0.126 0.000 1.181 301 A CA 1.175 53.127 52.037 -0.141 0.000 0.623 301 A CB -0.803 18.075 19.000 -0.203 0.000 0.818 301 A HN 0.474 nan 8.150 nan 0.000 0.443 302 L N -0.017 121.124 121.223 -0.137 0.000 2.046 302 L HA -0.156 4.184 4.340 0.000 0.000 0.208 302 L C 2.650 179.474 176.870 -0.077 0.000 1.077 302 L CA 1.563 56.346 54.840 -0.095 0.000 0.747 302 L CB -0.558 41.453 42.059 -0.080 0.000 0.896 302 L HN 0.459 nan 8.230 nan 0.000 0.432 303 V N -3.450 116.408 119.914 -0.093 0.000 2.667 303 V HA -0.114 4.006 4.120 0.000 0.000 0.252 303 V C 1.508 177.562 176.094 -0.066 0.000 1.065 303 V CA 1.230 63.480 62.300 -0.083 0.000 1.083 303 V CB -0.516 31.245 31.823 -0.104 0.000 0.692 303 V HN 0.425 nan 8.190 nan 0.000 0.468 304 E N -0.059 120.101 120.200 -0.067 0.000 2.419 304 E HA 0.206 4.556 4.350 0.000 0.000 0.190 304 E C 0.100 176.675 176.600 -0.042 0.000 1.040 304 E CA -0.389 55.981 56.400 -0.050 0.000 0.900 304 E CB 0.108 29.778 29.700 -0.050 0.000 1.054 304 E HN 0.353 nan 8.360 nan 0.000 0.462 305 R N 0.073 120.547 120.500 -0.043 0.000 3.701 305 R HA -0.141 4.200 4.340 0.000 0.000 0.276 305 R C -0.370 175.914 176.300 -0.027 0.000 1.150 305 R CA 0.788 56.869 56.100 -0.032 0.000 0.763 305 R CB -3.243 27.044 30.300 -0.022 0.000 1.147 305 R HN 0.136 nan 8.270 nan 0.000 0.489 306 T N 2.204 116.736 114.554 -0.037 0.000 2.928 306 T HA 0.113 4.463 4.350 0.000 0.000 0.305 306 T C -0.316 174.375 174.700 -0.015 0.000 1.035 306 T CA -0.837 61.248 62.100 -0.025 0.000 1.145 306 T CB 1.080 69.926 68.868 -0.036 0.000 0.963 306 T HN 0.130 nan 8.240 nan 0.000 0.545 307 P HA -0.155 nan 4.420 nan 0.000 0.215 307 P C 0.362 177.703 177.300 0.067 0.000 1.157 307 P CA 1.319 64.442 63.100 0.037 0.000 0.868 307 P CB -0.019 31.707 31.700 0.044 0.000 0.788 308 H N 0.597 119.647 119.070 -0.034 0.000 2.652 308 H HA 0.370 4.926 4.556 0.000 0.000 0.298 308 H C -0.930 174.338 175.328 -0.100 0.000 1.076 308 H CA -0.598 55.424 56.048 -0.045 0.000 1.360 308 H CB 0.025 29.767 29.762 -0.032 0.000 1.421 308 H HN -0.278 nan 8.280 nan 0.000 0.464 309 V N 9.098 128.667 119.914 -0.575 0.000 2.370 309 V HA 0.225 4.346 4.120 0.000 0.000 0.279 309 V C -1.639 173.895 176.094 -0.933 0.000 1.029 309 V CA -1.540 60.325 62.300 -0.725 0.000 0.870 309 V CB 1.626 32.951 31.823 -0.830 0.000 0.984 309 V HN 0.869 nan 8.190 nan 0.000 0.451 310 P HA 0.009 nan 4.420 nan 0.000 0.261 310 P C 0.510 177.679 177.300 -0.218 0.000 1.650 310 P CA 0.055 62.895 63.100 -0.433 0.000 0.846 310 P CB -0.126 31.432 31.700 -0.236 0.000 1.758 311 Y N 1.313 121.543 120.300 -0.117 0.000 2.102 311 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 311 Y C 2.469 178.354 175.900 -0.024 0.000 1.178 311 Y CA 1.501 59.570 58.100 -0.053 0.000 1.146 311 Y CB -1.021 37.419 38.460 -0.033 0.000 0.968 311 Y HN 0.047 nan 8.280 nan 0.000 0.504 312 R N 0.893 121.492 120.500 0.165 0.000 2.241 312 R HA -0.131 4.210 4.340 0.000 0.000 0.224 312 R C 1.357 177.695 176.300 0.063 0.000 1.101 312 R CA 0.898 57.060 56.100 0.105 0.000 0.995 312 R CB -0.841 29.523 30.300 0.107 0.000 0.870 312 R HN 0.602 nan 8.270 nan 0.000 0.463 313 E N 1.171 121.399 120.200 0.047 0.000 2.516 313 E HA -0.036 4.315 4.350 0.000 0.000 0.199 313 E C 0.209 176.819 176.600 0.016 0.000 1.069 313 E CA 0.379 56.796 56.400 0.027 0.000 0.876 313 E CB 0.112 29.821 29.700 0.015 0.000 0.843 313 E HN 0.266 nan 8.360 nan 0.000 0.530 314 S N -1.196 114.515 115.700 0.018 0.000 2.565 314 S HA 0.343 4.814 4.470 0.000 0.000 0.269 314 S C 0.019 174.620 174.600 0.002 0.000 1.153 314 S CA -0.966 57.236 58.200 0.002 0.000 0.835 314 S CB 1.850 65.041 63.200 -0.014 0.000 1.122 314 S HN -0.224 nan 8.310 nan 0.000 0.462 315 K N 0.308 120.702 120.400 -0.010 0.000 2.097 315 K HA 0.154 4.475 4.320 0.000 0.000 0.205 315 K C 1.807 178.404 176.600 -0.006 0.000 1.050 315 K CA 1.400 57.681 56.287 -0.010 0.000 0.938 315 K CB -0.610 31.886 32.500 -0.008 0.000 0.718 315 K HN 0.534 nan 8.250 nan 0.000 0.442 316 L N 0.792 121.994 121.223 -0.036 0.000 1.976 316 L HA -0.186 4.154 4.340 0.000 0.000 0.209 316 L C 1.964 178.852 176.870 0.031 0.000 1.071 316 L CA 2.382 57.200 54.840 -0.037 0.000 0.746 316 L CB -1.200 40.745 42.059 -0.189 0.000 0.890 316 L HN 0.433 nan 8.230 nan 0.000 0.432 317 T N -3.228 111.349 114.554 0.039 0.000 2.962 317 T HA -0.143 4.208 4.350 0.000 0.000 0.270 317 T C 1.966 176.739 174.700 0.121 0.000 1.088 317 T CA 1.168 63.337 62.100 0.115 0.000 1.127 317 T CB -0.422 68.525 68.868 0.131 0.000 0.883 317 T HN 0.381 nan 8.240 nan 0.000 0.493 318 R N 0.338 120.878 120.500 0.067 0.000 2.066 318 R HA 0.319 4.659 4.340 0.000 0.000 0.224 318 R C 2.530 178.833 176.300 0.006 0.000 1.122 318 R CA 0.925 57.045 56.100 0.034 0.000 0.974 318 R CB -0.378 29.938 30.300 0.027 0.000 0.871 318 R HN 0.359 nan 8.270 nan 0.000 0.435 319 I N 1.088 121.669 120.570 0.018 0.000 2.163 319 I HA -0.275 3.895 4.170 0.000 0.000 0.243 319 I C 1.500 177.629 176.117 0.020 0.000 1.085 319 I CA 1.489 62.799 61.300 0.017 0.000 1.347 319 I CB -0.046 37.970 38.000 0.027 0.000 1.044 319 I HN 0.142 nan 8.210 nan 0.000 0.408 320 L N 0.318 121.573 121.223 0.053 0.000 2.791 320 L HA 0.095 4.435 4.340 0.000 0.000 0.239 320 L C 1.977 178.882 176.870 0.058 0.000 1.203 320 L CA -0.055 54.833 54.840 0.079 0.000 1.002 320 L CB -0.202 41.972 42.059 0.190 0.000 1.295 320 L HN 0.275 nan 8.230 nan 0.000 0.504 321 Q N 0.985 120.759 119.800 -0.044 0.000 2.133 321 Q HA -0.306 4.034 4.340 0.000 0.000 0.208 321 Q C 1.464 177.332 176.000 -0.221 0.000 0.991 321 Q CA 2.337 57.987 55.803 -0.254 0.000 0.867 321 Q CB 0.092 28.556 28.738 -0.457 0.000 0.911 321 Q HN 0.461 nan 8.270 nan 0.000 0.417 322 D N -1.013 119.315 120.400 -0.121 0.000 2.378 322 D HA -0.031 4.609 4.640 0.000 0.000 0.222 322 D C 0.957 177.257 176.300 0.001 0.000 0.980 322 D CA 0.715 54.674 54.000 -0.068 0.000 0.907 322 D CB 0.093 40.865 40.800 -0.046 0.000 0.899 322 D HN 0.146 nan 8.370 nan 0.000 0.527 323 S N -1.008 114.723 115.700 0.051 0.000 2.535 323 S HA 0.216 4.686 4.470 0.000 0.000 0.214 323 S C 0.527 175.241 174.600 0.190 0.000 0.980 323 S CA -0.161 58.111 58.200 0.118 0.000 0.907 323 S CB 0.522 63.806 63.200 0.140 0.000 0.790 323 S HN 0.210 nan 8.310 nan 0.000 0.510 324 L N 1.399 122.724 121.223 0.170 0.000 2.384 324 L HA 0.530 4.870 4.340 0.000 0.000 0.261 324 L C 0.862 177.856 176.870 0.207 0.000 1.024 324 L CA -0.547 54.414 54.840 0.201 0.000 0.899 324 L CB 0.851 43.069 42.059 0.266 0.000 1.243 324 L HN 0.265 nan 8.230 nan 0.000 0.449 325 G N 1.457 110.332 108.800 0.126 0.000 2.136 325 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 325 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 325 G C 0.340 175.285 174.900 0.074 0.000 0.989 325 G CA 0.045 45.211 45.100 0.109 0.000 0.682 325 G HN 0.813 nan 8.290 nan 0.000 0.522 326 G N -1.073 107.752 108.800 0.043 0.000 3.008 326 G HA2 0.600 4.560 3.960 0.000 0.000 0.181 326 G HA3 0.600 4.560 3.960 0.000 0.000 0.181 326 G C 0.664 175.572 174.900 0.013 0.000 1.309 326 G CA -0.342 44.763 45.100 0.008 0.000 1.009 326 G HN 0.303 nan 8.290 nan 0.000 0.584 327 R N -0.495 120.011 120.500 0.010 0.000 2.388 327 R HA 0.209 4.550 4.340 0.000 0.000 0.247 327 R C -0.004 176.310 176.300 0.023 0.000 0.931 327 R CA 0.053 56.164 56.100 0.018 0.000 1.082 327 R CB 0.301 30.619 30.300 0.031 0.000 1.135 327 R HN 0.247 nan 8.270 nan 0.000 0.525 328 T N 1.131 115.696 114.554 0.019 0.000 2.875 328 T HA 0.190 4.540 4.350 0.000 0.000 0.284 328 T C -0.106 174.598 174.700 0.006 0.000 0.995 328 T CA -0.546 61.565 62.100 0.018 0.000 1.060 328 T CB 1.787 70.664 68.868 0.015 0.000 0.967 328 T HN 0.128 nan 8.240 nan 0.000 0.476 329 R N 2.035 122.529 120.500 -0.009 0.000 2.248 329 R HA 0.367 4.707 4.340 0.000 0.000 0.328 329 R C -0.222 176.080 176.300 0.002 0.000 1.067 329 R CA -0.211 55.877 56.100 -0.019 0.000 0.924 329 R CB 0.287 30.558 30.300 -0.048 0.000 1.013 329 R HN 0.680 nan 8.270 nan 0.000 0.454 330 T N 1.520 116.093 114.554 0.032 0.000 2.863 330 T HA 0.526 4.876 4.350 0.000 0.000 0.285 330 T C -0.980 173.775 174.700 0.091 0.000 1.009 330 T CA -0.504 61.636 62.100 0.066 0.000 0.989 330 T CB 1.541 70.501 68.868 0.154 0.000 1.004 330 T HN 0.517 nan 8.240 nan 0.000 0.455 331 S N 3.157 118.919 115.700 0.104 0.000 2.536 331 S HA 0.655 5.126 4.470 0.000 0.000 0.287 331 S C -0.882 173.835 174.600 0.194 0.000 1.101 331 S CA -0.742 57.529 58.200 0.119 0.000 0.950 331 S CB 1.091 64.331 63.200 0.068 0.000 1.056 331 S HN 0.745 nan 8.310 nan 0.000 0.481 332 I N 2.703 123.388 120.570 0.191 0.000 2.389 332 I HA 0.435 4.605 4.170 0.000 0.000 0.288 332 I C -0.928 175.275 176.117 0.144 0.000 0.999 332 I CA -0.542 60.892 61.300 0.224 0.000 1.129 332 I CB 1.346 39.455 38.000 0.183 0.000 1.288 332 I HN 0.481 nan 8.210 nan 0.000 0.444 333 I N 6.135 126.790 120.570 0.141 0.000 2.306 333 I HA 0.377 4.547 4.170 0.000 0.000 0.288 333 I C 0.455 176.625 176.117 0.088 0.000 1.036 333 I CA -0.316 61.035 61.300 0.084 0.000 1.221 333 I CB 1.243 39.277 38.000 0.057 0.000 1.385 333 I HN 0.589 nan 8.210 nan 0.000 0.472 334 A N 5.047 127.886 122.820 0.032 0.000 2.309 334 A HA 0.573 4.893 4.320 0.000 0.000 0.290 334 A C 0.400 177.980 177.584 -0.007 0.000 1.206 334 A CA -0.388 51.676 52.037 0.045 0.000 0.850 334 A CB 0.157 19.136 19.000 -0.036 0.000 1.118 334 A HN 0.697 nan 8.150 nan 0.000 0.523 335 T N 0.921 115.483 114.554 0.014 0.000 2.837 335 T HA 0.680 5.030 4.350 0.000 0.000 0.285 335 T C -0.008 174.666 174.700 -0.043 0.000 0.984 335 T CA -0.414 61.675 62.100 -0.018 0.000 1.049 335 T CB 0.591 69.453 68.868 -0.011 0.000 0.947 335 T HN 0.932 nan 8.240 nan 0.000 0.472 336 I N -1.177 119.358 120.570 -0.058 0.000 3.074 336 I HA 0.814 4.984 4.170 0.000 0.000 0.310 336 I C -0.467 175.599 176.117 -0.085 0.000 1.153 336 I CA -1.193 60.066 61.300 -0.068 0.000 0.993 336 I CB 2.323 40.282 38.000 -0.070 0.000 1.237 336 I HN 0.667 nan 8.210 nan 0.000 0.443 337 S N 2.354 118.004 115.700 -0.084 0.000 2.565 337 S HA 0.640 5.110 4.470 0.000 0.000 0.290 337 S C -1.992 172.530 174.600 -0.131 0.000 1.150 337 S CA -1.545 56.590 58.200 -0.110 0.000 1.058 337 S CB 1.534 64.689 63.200 -0.075 0.000 1.032 337 S HN 0.705 nan 8.310 nan 0.000 0.510 338 P HA 0.267 nan 4.420 nan 0.000 0.261 338 P C -0.010 177.207 177.300 -0.139 0.000 1.268 338 P CA -0.009 62.919 63.100 -0.287 0.000 0.833 338 P CB 0.041 31.357 31.700 -0.640 0.000 1.231 339 A N 0.997 123.803 122.820 -0.023 0.000 2.363 339 A HA 0.348 4.669 4.320 0.000 0.000 0.270 339 A C 1.629 179.242 177.584 0.049 0.000 1.121 339 A CA 0.106 52.220 52.037 0.127 0.000 0.800 339 A CB 0.323 19.407 19.000 0.139 0.000 1.052 339 A HN 0.179 nan 8.150 nan 0.000 0.493 340 S N 2.349 118.065 115.700 0.028 0.000 2.419 340 S HA -0.186 4.285 4.470 0.000 0.000 0.233 340 S C 1.573 176.203 174.600 0.050 0.000 1.016 340 S CA 1.375 59.612 58.200 0.063 0.000 0.974 340 S CB -0.882 62.400 63.200 0.137 0.000 0.786 340 S HN 1.165 nan 8.310 nan 0.000 0.492 341 L N -0.694 120.547 121.223 0.030 0.000 2.551 341 L HA 0.263 4.604 4.340 0.000 0.000 0.228 341 L C 0.835 177.716 176.870 0.019 0.000 1.153 341 L CA 0.922 55.777 54.840 0.025 0.000 0.851 341 L CB -0.450 41.618 42.059 0.015 0.000 0.959 341 L HN 0.089 nan 8.230 nan 0.000 0.451 342 N N 0.218 118.929 118.700 0.017 0.000 2.234 342 N HA 0.072 4.812 4.740 0.000 0.000 0.227 342 N C 1.348 176.865 175.510 0.012 0.000 1.151 342 N CA 0.043 53.096 53.050 0.006 0.000 0.865 342 N CB 0.810 39.292 38.487 -0.008 0.000 1.066 342 N HN 0.272 nan 8.380 nan 0.000 0.515 343 L N 1.804 123.044 121.223 0.028 0.000 1.956 343 L HA -0.186 4.154 4.340 0.000 0.000 0.216 343 L C 2.205 179.097 176.870 0.036 0.000 1.073 343 L CA 2.035 56.898 54.840 0.039 0.000 0.762 343 L CB -0.622 41.468 42.059 0.052 0.000 0.889 343 L HN 0.174 nan 8.230 nan 0.000 0.433 344 E N -0.984 119.236 120.200 0.033 0.000 2.065 344 E HA -0.272 4.078 4.350 0.000 0.000 0.201 344 E C 2.035 178.651 176.600 0.027 0.000 1.016 344 E CA 1.682 58.101 56.400 0.033 0.000 0.818 344 E CB -0.067 29.649 29.700 0.027 0.000 0.749 344 E HN 0.542 nan 8.360 nan 0.000 0.453 345 E N -0.259 119.948 120.200 0.012 0.000 2.110 345 E HA -0.135 4.215 4.350 0.000 0.000 0.193 345 E C 2.217 178.818 176.600 0.000 0.000 0.988 345 E CA 1.360 57.759 56.400 -0.001 0.000 0.804 345 E CB -0.473 29.213 29.700 -0.024 0.000 0.745 345 E HN 0.292 nan 8.360 nan 0.000 0.458 346 T N 1.950 116.504 114.554 -0.001 0.000 2.746 346 T HA -0.096 4.254 4.350 0.000 0.000 0.267 346 T C 2.108 176.802 174.700 -0.011 0.000 1.039 346 T CA 0.841 62.935 62.100 -0.010 0.000 1.142 346 T CB -0.176 68.688 68.868 -0.006 0.000 0.866 346 T HN 0.088 nan 8.240 nan 0.000 0.444 347 L N 0.600 121.835 121.223 0.020 0.000 2.027 347 L HA -0.075 4.265 4.340 0.000 0.000 0.206 347 L C 2.898 179.791 176.870 0.038 0.000 1.074 347 L CA 1.130 55.992 54.840 0.036 0.000 0.745 347 L CB -0.722 41.395 42.059 0.097 0.000 0.898 347 L HN 0.284 nan 8.230 nan 0.000 0.433 348 S N -0.555 115.181 115.700 0.060 0.000 2.365 348 S HA -0.234 4.236 4.470 0.000 0.000 0.225 348 S C 2.019 176.693 174.600 0.123 0.000 1.039 348 S CA 2.275 60.531 58.200 0.092 0.000 1.033 348 S CB -0.275 62.971 63.200 0.076 0.000 0.887 348 S HN 0.414 nan 8.310 nan 0.000 0.447 349 T N 2.635 117.249 114.554 0.100 0.000 2.684 349 T HA -0.028 4.322 4.350 0.000 0.000 0.267 349 T C 1.757 176.513 174.700 0.093 0.000 1.036 349 T CA 1.652 63.849 62.100 0.162 0.000 1.148 349 T CB -0.460 68.467 68.868 0.099 0.000 0.863 349 T HN 0.327 nan 8.240 nan 0.000 0.436 350 L N 0.685 121.882 121.223 -0.043 0.000 2.017 350 L HA -0.089 4.251 4.340 0.000 0.000 0.208 350 L C 2.938 179.788 176.870 -0.033 0.000 1.073 350 L CA 1.149 55.892 54.840 -0.161 0.000 0.745 350 L CB -0.495 41.203 42.059 -0.601 0.000 0.894 350 L HN 0.171 nan 8.230 nan 0.000 0.432 351 E N -0.427 119.768 120.200 -0.009 0.000 2.070 351 E HA -0.286 4.064 4.350 0.000 0.000 0.197 351 E C 1.983 178.705 176.600 0.203 0.000 1.004 351 E CA 1.680 58.181 56.400 0.169 0.000 0.805 351 E CB -0.476 29.327 29.700 0.172 0.000 0.744 351 E HN 0.476 nan 8.360 nan 0.000 0.451 352 Y N 1.214 121.526 120.300 0.021 0.000 2.089 352 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 352 Y C 2.356 178.196 175.900 -0.100 0.000 1.139 352 Y CA 1.952 60.005 58.100 -0.079 0.000 1.123 352 Y CB -0.556 37.792 38.460 -0.187 0.000 0.980 352 Y HN 0.018 nan 8.280 nan 0.000 0.493 353 A N -1.054 121.895 122.820 0.214 0.000 1.972 353 A HA -0.258 4.062 4.320 0.000 0.000 0.219 353 A C 2.004 179.788 177.584 0.334 0.000 1.169 353 A CA 1.989 54.137 52.037 0.184 0.000 0.635 353 A CB -1.238 17.822 19.000 0.100 0.000 0.810 353 A HN 0.765 nan 8.150 nan 0.000 0.446 354 H N -0.660 118.603 119.070 0.322 0.000 2.357 354 H HA 0.027 4.583 4.556 0.000 0.000 0.301 354 H C 2.239 177.583 175.328 0.027 0.000 1.082 354 H CA 1.799 57.947 56.048 0.167 0.000 1.342 354 H CB -0.076 29.752 29.762 0.111 0.000 1.389 354 H HN 0.403 nan 8.280 nan 0.000 0.511 355 R N -0.242 120.262 120.500 0.006 0.000 2.096 355 R HA -0.065 4.275 4.340 0.000 0.000 0.235 355 R C 2.411 178.601 176.300 -0.184 0.000 1.127 355 R CA 0.998 57.033 56.100 -0.108 0.000 0.968 355 R CB -0.272 29.956 30.300 -0.119 0.000 0.861 355 R HN 0.414 nan 8.270 nan 0.000 0.440 356 A N 1.120 123.824 122.820 -0.193 0.000 2.076 356 A HA -0.204 4.117 4.320 0.000 0.000 0.220 356 A C 1.700 179.216 177.584 -0.113 0.000 1.160 356 A CA 1.356 53.287 52.037 -0.177 0.000 0.653 356 A CB -0.274 18.627 19.000 -0.164 0.000 0.801 356 A HN 0.256 nan 8.150 nan 0.000 0.455 357 K N 0.187 120.510 120.400 -0.128 0.000 2.152 357 K HA -0.111 4.209 4.320 0.000 0.000 0.206 357 K C 0.776 177.312 176.600 -0.106 0.000 1.048 357 K CA 1.240 57.458 56.287 -0.114 0.000 0.933 357 K CB -0.186 32.190 32.500 -0.205 0.000 0.721 357 K HN 0.427 nan 8.250 nan 0.000 0.447 358 N N 0.958 119.583 118.700 -0.124 0.000 2.515 358 N HA 0.018 4.758 4.740 0.000 0.000 0.191 358 N C 0.005 175.473 175.510 -0.069 0.000 1.182 358 N CA 0.540 53.534 53.050 -0.093 0.000 0.879 358 N CB 0.098 38.527 38.487 -0.096 0.000 0.984 358 N HN 0.202 nan 8.380 nan 0.000 0.453 359 I N 1.565 122.097 120.570 -0.063 0.000 2.371 359 I HA 0.068 4.238 4.170 0.000 0.000 0.290 359 I C -0.009 176.095 176.117 -0.021 0.000 1.028 359 I CA -0.199 61.076 61.300 -0.042 0.000 1.345 359 I CB 1.040 39.017 38.000 -0.038 0.000 1.407 359 I HN -0.208 nan 8.210 nan 0.000 0.501 360 L N 8.174 129.389 121.223 -0.014 0.000 2.287 360 L HA 0.480 4.820 4.340 0.000 0.000 0.287 360 L C -0.684 176.190 176.870 0.006 0.000 1.022 360 L CA -0.163 54.673 54.840 -0.007 0.000 0.814 360 L CB 1.061 43.113 42.059 -0.011 0.000 1.217 360 L HN 0.764 nan 8.230 nan 0.000 0.420 361 N N 3.973 122.677 118.700 0.007 0.000 2.537 361 N HA 0.474 5.214 4.740 0.000 0.000 0.281 361 N C -1.195 174.316 175.510 0.002 0.000 1.097 361 N CA -0.622 52.437 53.050 0.015 0.000 0.964 361 N CB 2.742 41.249 38.487 0.034 0.000 1.588 361 N HN 0.407 nan 8.380 nan 0.000 0.511 362 K N 0.000 120.398 120.400 -0.003 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 362 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543