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 1n4o_1_A DATA FIRST_RESID 23 DATA SEQUENCE TDAAITAASD FAALEKACAG RLGVTLLDTA SGRRIXGHRQ DERFPMCSTF DATA SEQUENCE KSMLAATVLS QAERMPALLD RRVPVGEADL LSHAPVTRRH AGKDMTVRDL DATA SEQUENCE CRATIITSDN TAANLLFGVV GGPPAVTAFL RASGDTVSRS DRLEPELNSF DATA SEQUENCE AKGDPRDTTT PAAMAATLQR VVLGEVLQPA SRQQLADWLI DNETGDACLR DATA SEQUENCE AGLGKRWRVG DKTGSNXGED ARNDIAVLWP VAGGAPWVLT AYLQAGAISY DATA SEQUENCE EQRASVLAQV GRIADRLIG 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.701 174.700 0.002 0.000 1.109 23 T CA 0.000 62.103 62.100 0.006 0.000 1.349 23 T CB 0.000 68.871 68.868 0.005 0.000 0.612 24 D N 0.506 120.906 120.400 0.001 0.000 2.144 24 D HA -0.013 4.627 4.640 0.000 0.000 0.199 24 D C 2.315 178.613 176.300 -0.003 0.000 0.984 24 D CA 1.818 55.816 54.000 -0.002 0.000 0.834 24 D CB -0.620 40.179 40.800 -0.002 0.000 0.955 24 D HN 0.761 nan 8.370 nan 0.000 0.465 25 A N 1.052 123.871 122.820 -0.002 0.000 1.930 25 A HA 0.011 4.331 4.320 0.000 0.000 0.217 25 A C 2.315 179.897 177.584 -0.004 0.000 1.175 25 A CA 1.926 53.961 52.037 -0.003 0.000 0.627 25 A CB -0.500 18.498 19.000 -0.002 0.000 0.815 25 A HN 0.238 nan 8.150 nan 0.000 0.443 26 A N -0.100 122.719 122.820 -0.002 0.000 1.929 26 A HA 0.011 4.331 4.320 0.000 0.000 0.216 26 A C 2.084 179.666 177.584 -0.004 0.000 1.176 26 A CA 1.280 53.316 52.037 -0.002 0.000 0.628 26 A CB -0.531 18.470 19.000 0.002 0.000 0.816 26 A HN 0.481 nan 8.150 nan 0.000 0.444 27 I N -0.643 119.925 120.570 -0.005 0.000 2.179 27 I HA -0.229 3.941 4.170 0.000 0.000 0.242 27 I C 2.519 178.629 176.117 -0.011 0.000 1.088 27 I CA 1.820 63.115 61.300 -0.007 0.000 1.357 27 I CB -0.630 37.364 38.000 -0.010 0.000 1.051 27 I HN 0.213 nan 8.210 nan 0.000 0.409 28 T N 0.458 115.005 114.554 -0.011 0.000 2.915 28 T HA -0.058 4.292 4.350 0.000 0.000 0.269 28 T C 1.770 176.460 174.700 -0.017 0.000 1.071 28 T CA 1.289 63.381 62.100 -0.014 0.000 1.132 28 T CB -0.114 68.747 68.868 -0.011 0.000 0.878 28 T HN 0.470 nan 8.240 nan 0.000 0.479 29 A N 0.882 123.693 122.820 -0.015 0.000 2.169 29 A HA 0.610 4.930 4.320 0.000 0.000 0.212 29 A C 1.358 178.927 177.584 -0.025 0.000 1.153 29 A CA 0.275 52.301 52.037 -0.018 0.000 0.756 29 A CB -0.331 18.661 19.000 -0.013 0.000 0.813 29 A HN 0.464 nan 8.150 nan 0.000 0.471 30 A N 0.933 123.738 122.820 -0.026 0.000 2.522 30 A HA 0.388 4.708 4.320 0.000 0.000 0.256 30 A C 1.310 178.859 177.584 -0.059 0.000 1.086 30 A CA 0.497 52.513 52.037 -0.035 0.000 0.763 30 A CB -0.020 18.965 19.000 -0.025 0.000 1.024 30 A HN 0.950 nan 8.150 nan 0.000 0.502 31 S N 0.713 116.368 115.700 -0.074 0.000 2.540 31 S HA 0.257 4.727 4.470 0.000 0.000 0.218 31 S C 0.040 174.533 174.600 -0.178 0.000 0.977 31 S CA 0.353 58.490 58.200 -0.106 0.000 0.918 31 S CB -0.441 62.710 63.200 -0.081 0.000 0.806 31 S HN 0.876 nan 8.310 nan 0.000 0.496 32 D N -1.498 118.789 120.400 -0.188 0.000 2.596 32 D HA 0.456 5.096 4.640 0.000 0.000 0.262 32 D C -0.074 176.073 176.300 -0.255 0.000 1.210 32 D CA -0.937 52.873 54.000 -0.317 0.000 0.873 32 D CB -0.176 40.501 40.800 -0.205 0.000 1.408 32 D HN -0.121 nan 8.370 nan 0.000 0.441 33 F N 0.200 120.066 119.950 -0.141 0.000 2.216 33 F HA 0.086 4.613 4.527 0.000 0.000 0.300 33 F C 2.585 178.135 175.800 -0.417 0.000 1.085 33 F CA 1.149 58.950 58.000 -0.332 0.000 1.326 33 F CB -0.982 37.725 39.000 -0.487 0.000 1.027 33 F HN 0.585 nan 8.300 nan 0.000 0.497 34 A N 0.050 122.851 122.820 -0.032 0.000 1.897 34 A HA 0.058 4.378 4.320 0.000 0.000 0.215 34 A C 2.458 180.069 177.584 0.046 0.000 1.181 34 A CA 1.479 53.571 52.037 0.092 0.000 0.620 34 A CB -1.196 17.919 19.000 0.192 0.000 0.821 34 A HN 0.269 nan 8.150 nan 0.000 0.443 35 A N -0.495 122.332 122.820 0.011 0.000 1.933 35 A HA -0.025 4.295 4.320 0.000 0.000 0.218 35 A C 2.100 179.687 177.584 0.004 0.000 1.175 35 A CA 1.710 53.750 52.037 0.005 0.000 0.628 35 A CB -0.548 18.442 19.000 -0.016 0.000 0.814 35 A HN 0.627 nan 8.150 nan 0.000 0.444 36 L N 0.154 121.374 121.223 -0.005 0.000 2.056 36 L HA -0.120 4.220 4.340 0.000 0.000 0.207 36 L C 2.249 179.124 176.870 0.009 0.000 1.078 36 L CA 2.635 57.477 54.840 0.004 0.000 0.749 36 L CB -0.699 41.377 42.059 0.028 0.000 0.901 36 L HN 0.609 nan 8.230 nan 0.000 0.433 37 E N -0.476 119.728 120.200 0.006 0.000 2.077 37 E HA -0.306 4.044 4.350 0.000 0.000 0.193 37 E C 2.248 178.881 176.600 0.056 0.000 0.989 37 E CA 1.389 57.816 56.400 0.045 0.000 0.800 37 E CB -0.133 29.629 29.700 0.104 0.000 0.746 37 E HN 0.516 nan 8.360 nan 0.000 0.452 38 K N -0.014 120.418 120.400 0.053 0.000 2.147 38 K HA -0.112 4.208 4.320 0.000 0.000 0.205 38 K C 1.971 178.590 176.600 0.032 0.000 1.049 38 K CA 1.021 57.336 56.287 0.047 0.000 0.936 38 K CB -0.130 32.396 32.500 0.043 0.000 0.722 38 K HN 0.157 nan 8.250 nan 0.000 0.446 39 A N 0.714 123.548 122.820 0.023 0.000 1.969 39 A HA -0.157 4.163 4.320 0.000 0.000 0.218 39 A C 2.256 179.850 177.584 0.017 0.000 1.169 39 A CA 1.496 53.543 52.037 0.016 0.000 0.635 39 A CB -0.707 18.298 19.000 0.008 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.445 40 C N -3.877 115.436 119.300 0.022 0.000 2.906 40 C HA 0.683 5.143 4.460 0.000 0.000 0.274 40 C C 1.464 176.474 174.990 0.033 0.000 1.257 40 C CA -0.248 58.783 59.018 0.022 0.000 1.695 40 C CB -0.894 26.856 27.740 0.016 0.000 1.958 40 C HN 1.890 nan 8.230 nan 0.000 0.619 41 A N 0.011 122.854 122.820 0.038 0.000 2.783 41 A HA 0.185 4.505 4.320 0.000 0.000 0.292 41 A C 0.841 178.458 177.584 0.054 0.000 1.495 41 A CA 1.225 53.289 52.037 0.044 0.000 0.787 41 A CB -1.867 17.155 19.000 0.037 0.000 1.017 41 A HN 1.568 nan 8.150 nan 0.000 0.516 42 G N -1.350 107.489 108.800 0.065 0.000 3.119 42 G HA2 0.688 4.648 3.960 0.000 0.000 0.206 42 G HA3 0.688 4.648 3.960 0.000 0.000 0.206 42 G C -0.217 174.751 174.900 0.113 0.000 1.313 42 G CA -0.165 44.984 45.100 0.081 0.000 1.010 42 G HN 0.887 nan 8.290 nan 0.000 0.578 43 R N -0.605 119.986 120.500 0.152 0.000 2.483 43 R HA 0.545 4.885 4.340 0.000 0.000 0.303 43 R C -1.920 174.581 176.300 0.335 0.000 0.987 43 R CA -0.588 55.646 56.100 0.223 0.000 0.881 43 R CB 1.437 31.837 30.300 0.166 0.000 1.177 43 R HN 0.389 nan 8.270 nan 0.000 0.451 44 L N 2.991 124.408 121.223 0.324 0.000 2.346 44 L HA 0.817 5.157 4.340 0.000 0.000 0.274 44 L C -0.876 176.124 176.870 0.216 0.000 1.007 44 L CA -0.161 54.782 54.840 0.172 0.000 0.818 44 L CB 2.255 44.339 42.059 0.041 0.000 1.284 44 L HN 0.699 nan 8.230 nan 0.000 0.424 45 G N 3.911 112.567 108.800 -0.239 0.000 2.666 45 G HA2 0.644 4.604 3.960 0.000 0.000 0.303 45 G HA3 0.644 4.604 3.960 0.000 0.000 0.303 45 G C -1.962 172.765 174.900 -0.289 0.000 1.412 45 G CA -0.418 44.517 45.100 -0.275 0.000 0.979 45 G HN 0.562 nan 8.290 nan 0.000 0.507 46 V N 1.248 121.039 119.914 -0.206 0.000 2.760 46 V HA 0.716 4.836 4.120 0.000 0.000 0.309 46 V C -0.282 175.705 176.094 -0.179 0.000 1.077 46 V CA -0.663 61.446 62.300 -0.319 0.000 0.910 46 V CB 2.401 33.746 31.823 -0.798 0.000 1.008 46 V HN 0.775 nan 8.190 nan 0.000 0.424 47 T N 5.025 119.508 114.554 -0.119 0.000 2.848 47 T HA 0.633 4.983 4.350 0.000 0.000 0.285 47 T C -1.170 173.520 174.700 -0.016 0.000 0.995 47 T CA -0.305 61.772 62.100 -0.038 0.000 0.970 47 T CB 1.499 70.362 68.868 -0.009 0.000 0.976 47 T HN 0.457 nan 8.240 nan 0.000 0.441 48 L N 4.833 126.094 121.223 0.063 0.000 2.319 48 L HA 0.785 5.125 4.340 0.000 0.000 0.281 48 L C -1.508 175.480 176.870 0.196 0.000 1.005 48 L CA -0.839 54.085 54.840 0.140 0.000 0.828 48 L CB 1.123 43.300 42.059 0.196 0.000 1.227 48 L HN 0.548 nan 8.230 nan 0.000 0.415 49 L N 4.758 126.073 121.223 0.154 0.000 2.333 49 L HA 0.577 4.917 4.340 0.000 0.000 0.280 49 L C -1.069 175.667 176.870 -0.222 0.000 1.004 49 L CA -0.178 54.661 54.840 -0.002 0.000 0.820 49 L CB 1.566 43.595 42.059 -0.051 0.000 1.247 49 L HN 0.670 nan 8.230 nan 0.000 0.416 50 D N 2.234 122.282 120.400 -0.587 0.000 2.347 50 D HA 0.179 4.819 4.640 0.000 0.000 0.235 50 D C 1.034 176.924 176.300 -0.683 0.000 1.149 50 D CA 0.276 53.488 54.000 -1.313 0.000 0.850 50 D CB 1.506 41.490 40.800 -1.361 0.000 1.061 50 D HN 0.737 nan 8.370 nan 0.000 0.487 51 T N 1.082 115.279 114.554 -0.596 0.000 3.035 51 T HA 0.041 4.392 4.350 0.000 0.000 0.268 51 T C 1.701 176.246 174.700 -0.258 0.000 1.109 51 T CA 0.683 62.588 62.100 -0.325 0.000 1.119 51 T CB 0.022 68.747 68.868 -0.239 0.000 0.900 51 T HN 0.293 nan 8.240 nan 0.000 0.503 52 A N 2.230 124.867 122.820 -0.306 0.000 1.897 52 A HA 0.056 4.376 4.320 0.000 0.000 0.215 52 A C 2.668 180.162 177.584 -0.150 0.000 1.181 52 A CA 1.737 53.666 52.037 -0.180 0.000 0.620 52 A CB -0.740 18.172 19.000 -0.146 0.000 0.821 52 A HN 0.705 nan 8.150 nan 0.000 0.443 53 S N -3.052 112.532 115.700 -0.192 0.000 2.483 53 S HA 0.407 4.877 4.470 0.000 0.000 0.221 53 S C 1.547 176.076 174.600 -0.119 0.000 1.030 53 S CA 1.169 59.291 58.200 -0.130 0.000 0.925 53 S CB 0.161 63.296 63.200 -0.108 0.000 0.795 53 S HN 1.878 nan 8.310 nan 0.000 0.511 54 G N 2.468 111.174 108.800 -0.157 0.000 2.195 54 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 54 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 54 G C 0.177 175.020 174.900 -0.095 0.000 0.984 54 G CA 0.065 45.095 45.100 -0.116 0.000 0.633 54 G HN 0.912 nan 8.290 nan 0.000 0.525 55 R N 0.565 121.005 120.500 -0.101 0.000 2.543 55 R HA 0.569 4.910 4.340 0.000 0.000 0.277 55 R C -0.253 176.030 176.300 -0.029 0.000 1.074 55 R CA -0.096 55.975 56.100 -0.048 0.000 1.076 55 R CB 0.490 30.780 30.300 -0.017 0.000 0.993 55 R HN 0.403 nan 8.270 nan 0.000 0.459 56 R N 3.218 123.729 120.500 0.019 0.000 2.686 56 R HA 0.529 4.869 4.340 0.000 0.000 0.286 56 R C -0.398 175.961 176.300 0.099 0.000 0.969 56 R CA -0.786 55.346 56.100 0.055 0.000 0.898 56 R CB 1.872 32.191 30.300 0.033 0.000 1.183 56 R HN 0.552 nan 8.270 nan 0.000 0.456 60 H N 0.515 119.598 119.070 0.021 0.000 3.224 60 H HA 0.322 4.878 4.556 0.000 0.000 0.331 60 H C 0.463 175.812 175.328 0.034 0.000 1.002 60 H CA -0.405 55.677 56.048 0.056 0.000 1.473 60 H CB 0.717 30.509 29.762 0.049 0.000 1.830 60 H HN 0.803 nan 8.280 nan 0.000 0.485 61 R N 2.954 123.331 120.500 -0.206 0.000 3.525 61 R HA -0.218 4.122 4.340 0.000 0.000 0.276 61 R C 1.275 177.618 176.300 0.072 0.000 1.116 61 R CA 1.179 57.248 56.100 -0.052 0.000 0.745 61 R CB -1.323 29.005 30.300 0.046 0.000 1.185 61 R HN 0.780 nan 8.270 nan 0.000 0.454 62 Q N -0.671 119.150 119.800 0.034 0.000 2.435 62 Q HA -0.061 4.279 4.340 0.000 0.000 0.207 62 Q C 0.319 176.345 176.000 0.044 0.000 0.956 62 Q CA 1.043 56.869 55.803 0.039 0.000 0.917 62 Q CB 0.359 29.110 28.738 0.022 0.000 0.997 62 Q HN 0.285 nan 8.270 nan 0.000 0.497 63 D N 1.083 121.508 120.400 0.041 0.000 2.368 63 D HA 0.125 4.765 4.640 0.000 0.000 0.218 63 D C -0.461 175.860 176.300 0.034 0.000 1.112 63 D CA 0.081 54.098 54.000 0.029 0.000 0.834 63 D CB 0.404 41.210 40.800 0.011 0.000 0.953 63 D HN 0.388 nan 8.370 nan 0.000 0.505 64 E N 0.924 121.168 120.200 0.073 0.000 2.277 64 E HA 0.320 4.670 4.350 0.000 0.000 0.274 64 E C 0.238 176.847 176.600 0.015 0.000 1.022 64 E CA -0.532 55.874 56.400 0.010 0.000 0.853 64 E CB 1.861 31.531 29.700 -0.050 0.000 1.086 64 E HN -0.128 nan 8.360 nan 0.000 0.397 65 R N 1.609 122.059 120.500 -0.083 0.000 2.441 65 R HA 0.371 4.711 4.340 0.000 0.000 0.284 65 R C -0.750 175.389 176.300 -0.268 0.000 1.070 65 R CA 0.103 56.173 56.100 -0.050 0.000 1.047 65 R CB 0.477 30.794 30.300 0.030 0.000 1.016 65 R HN 0.331 nan 8.270 nan 0.000 0.477 66 F N 2.179 121.995 119.950 -0.223 0.000 2.613 66 F HA 0.381 4.908 4.527 0.000 0.000 0.314 66 F C -1.991 173.594 175.800 -0.357 0.000 1.075 66 F CA -2.607 55.154 58.000 -0.399 0.000 0.945 66 F CB 2.018 40.802 39.000 -0.361 0.000 1.310 66 F HN 0.359 nan 8.300 nan 0.000 0.467 67 P HA 0.187 nan 4.420 nan 0.000 0.276 67 P C 0.228 177.615 177.300 0.145 0.000 1.235 67 P CA -0.056 63.035 63.100 -0.015 0.000 0.772 67 P CB 0.903 32.572 31.700 -0.053 0.000 0.871 68 M N 1.181 120.892 119.600 0.186 0.000 2.229 68 M HA -0.124 4.356 4.480 0.000 0.000 0.264 68 M C 1.090 177.587 176.300 0.328 0.000 1.063 68 M CA 1.136 56.629 55.300 0.321 0.000 1.114 68 M CB -0.798 31.986 32.600 0.306 0.000 1.387 68 M HN 0.444 nan 8.290 nan 0.000 0.420 69 C N -1.069 118.387 119.300 0.260 0.000 0.168 69 C HA -0.270 4.190 4.460 0.000 0.000 0.017 69 C C 2.081 177.292 174.990 0.368 0.000 0.171 69 C CA 0.602 59.771 59.018 0.251 0.000 0.499 69 C CB -1.785 26.059 27.740 0.174 0.000 3.212 69 C HN 0.559 nan 8.230 nan 0.000 1.118 70 S N 1.024 116.877 115.700 0.255 0.000 2.547 70 S HA -0.085 4.385 4.470 0.000 0.000 0.235 70 S C 1.657 176.295 174.600 0.064 0.000 0.980 70 S CA 1.523 59.837 58.200 0.191 0.000 0.941 70 S CB -0.489 62.759 63.200 0.079 0.000 0.763 70 S HN 0.970 nan 8.310 nan 0.000 0.532 71 T N 0.504 115.137 114.554 0.131 0.000 2.929 71 T HA -0.150 4.200 4.350 0.000 0.000 0.271 71 T C 1.546 176.299 174.700 0.088 0.000 1.085 71 T CA 0.997 63.145 62.100 0.080 0.000 1.125 71 T CB -0.847 68.097 68.868 0.127 0.000 0.874 71 T HN 0.594 nan 8.240 nan 0.000 0.494 72 F N 1.836 121.847 119.950 0.102 0.000 2.451 72 F HA 0.270 4.797 4.527 0.000 0.000 0.299 72 F C 1.878 177.700 175.800 0.036 0.000 1.101 72 F CA 0.159 58.216 58.000 0.095 0.000 1.436 72 F CB -0.504 38.570 39.000 0.124 0.000 1.074 72 F HN 0.030 nan 8.300 nan 0.000 0.553 73 K N 1.121 120.869 120.400 -1.088 0.000 2.147 73 K HA -0.150 4.170 4.320 0.000 0.000 0.205 73 K C 2.439 178.783 176.600 -0.426 0.000 1.049 73 K CA 1.461 57.149 56.287 -0.997 0.000 0.936 73 K CB -0.370 31.710 32.500 -0.700 0.000 0.722 73 K HN 0.518 nan 8.250 nan 0.000 0.446 74 S N 0.903 116.469 115.700 -0.223 0.000 2.374 74 S HA -0.173 4.297 4.470 0.000 0.000 0.227 74 S C 1.922 176.503 174.600 -0.032 0.000 1.037 74 S CA 1.210 59.371 58.200 -0.065 0.000 1.024 74 S CB -0.173 63.031 63.200 0.007 0.000 0.861 74 S HN 0.133 nan 8.310 nan 0.000 0.456 75 M N 0.763 120.356 119.600 -0.012 0.000 2.476 75 M HA 0.327 4.807 4.480 0.000 0.000 0.262 75 M C 2.180 178.440 176.300 -0.067 0.000 1.111 75 M CA 0.471 55.806 55.300 0.058 0.000 1.127 75 M CB -1.222 31.510 32.600 0.219 0.000 1.376 75 M HN 0.380 nan 8.290 nan 0.000 0.465 76 L N 0.562 121.708 121.223 -0.128 0.000 2.046 76 L HA -0.149 4.191 4.340 0.000 0.000 0.208 76 L C 2.433 179.168 176.870 -0.226 0.000 1.077 76 L CA 1.556 56.273 54.840 -0.206 0.000 0.747 76 L CB -0.359 41.471 42.059 -0.382 0.000 0.896 76 L HN 0.259 nan 8.230 nan 0.000 0.432 77 A N -0.126 122.577 122.820 -0.196 0.000 1.933 77 A HA -0.173 4.147 4.320 0.000 0.000 0.218 77 A C 2.419 179.958 177.584 -0.076 0.000 1.175 77 A CA 1.661 53.641 52.037 -0.095 0.000 0.628 77 A CB -0.767 18.235 19.000 0.003 0.000 0.814 77 A HN 0.585 nan 8.150 nan 0.000 0.444 78 A N -1.107 121.618 122.820 -0.158 0.000 1.933 78 A HA -0.063 4.257 4.320 0.000 0.000 0.218 78 A C 2.278 179.449 177.584 -0.688 0.000 1.175 78 A CA 2.203 54.066 52.037 -0.291 0.000 0.628 78 A CB -1.163 17.717 19.000 -0.200 0.000 0.814 78 A HN 0.424 nan 8.150 nan 0.000 0.444 79 T N -0.282 113.788 114.554 -0.807 0.000 2.746 79 T HA -0.114 4.236 4.350 0.000 0.000 0.267 79 T C 1.895 176.407 174.700 -0.314 0.000 1.039 79 T CA 1.578 63.230 62.100 -0.746 0.000 1.142 79 T CB -0.404 68.231 68.868 -0.388 0.000 0.866 79 T HN 0.171 nan 8.240 nan 0.000 0.444 80 V N 1.597 121.391 119.914 -0.199 0.000 2.295 80 V HA -0.138 3.982 4.120 0.000 0.000 0.246 80 V C 2.497 178.558 176.094 -0.055 0.000 1.049 80 V CA 1.549 63.796 62.300 -0.089 0.000 1.024 80 V CB -0.731 31.060 31.823 -0.053 0.000 0.648 80 V HN 0.430 nan 8.190 nan 0.000 0.447 81 L N 0.867 122.058 121.223 -0.052 0.000 2.083 81 L HA -0.184 4.156 4.340 0.000 0.000 0.209 81 L C 2.774 179.633 176.870 -0.020 0.000 1.083 81 L CA 1.895 56.726 54.840 -0.015 0.000 0.752 81 L CB -0.791 41.262 42.059 -0.010 0.000 0.899 81 L HN 0.576 nan 8.230 nan 0.000 0.433 82 S N -0.630 115.037 115.700 -0.055 0.000 2.368 82 S HA -0.256 4.214 4.470 0.000 0.000 0.225 82 S C 1.906 176.528 174.600 0.038 0.000 1.030 82 S CA 1.098 59.318 58.200 0.034 0.000 0.999 82 S CB -0.412 62.863 63.200 0.126 0.000 0.844 82 S HN 0.481 nan 8.310 nan 0.000 0.459 83 Q N 0.981 120.786 119.800 0.008 0.000 2.167 83 Q HA 0.106 4.446 4.340 0.000 0.000 0.202 83 Q C 2.501 178.514 176.000 0.021 0.000 0.970 83 Q CA 1.276 57.093 55.803 0.023 0.000 0.855 83 Q CB -0.475 28.272 28.738 0.014 0.000 0.911 83 Q HN 0.806 nan 8.270 nan 0.000 0.438 84 A N 0.937 123.765 122.820 0.013 0.000 2.119 84 A HA -0.161 4.159 4.320 0.000 0.000 0.217 84 A C 1.622 179.217 177.584 0.018 0.000 1.153 84 A CA 0.855 52.902 52.037 0.016 0.000 0.692 84 A CB -0.183 18.828 19.000 0.018 0.000 0.799 84 A HN 0.306 nan 8.150 nan 0.000 0.458 85 E N -0.530 119.683 120.200 0.022 0.000 2.204 85 E HA -0.169 4.181 4.350 0.000 0.000 0.194 85 E C 1.873 178.487 176.600 0.023 0.000 0.989 85 E CA 0.994 57.408 56.400 0.023 0.000 0.824 85 E CB -0.016 29.704 29.700 0.032 0.000 0.756 85 E HN 0.496 nan 8.360 nan 0.000 0.477 86 R N -0.513 120.003 120.500 0.027 0.000 2.254 86 R HA 0.248 4.588 4.340 0.000 0.000 0.195 86 R C 0.765 177.077 176.300 0.020 0.000 0.957 86 R CA 0.337 56.452 56.100 0.025 0.000 1.024 86 R CB 0.519 30.837 30.300 0.030 0.000 0.952 86 R HN 0.009 nan 8.270 nan 0.000 0.484 87 M N 0.780 120.391 119.600 0.019 0.000 2.032 87 M HA 0.274 4.754 4.480 0.000 0.000 0.221 87 M C -2.256 174.052 176.300 0.015 0.000 0.941 87 M CA -2.051 53.258 55.300 0.016 0.000 0.895 87 M CB 1.685 34.296 32.600 0.017 0.000 2.146 87 M HN -0.148 nan 8.290 nan 0.000 0.366 88 P HA -0.013 nan 4.420 nan 0.000 0.220 88 P C 1.082 178.389 177.300 0.012 0.000 1.148 88 P CA 1.055 64.162 63.100 0.012 0.000 0.803 88 P CB 0.031 31.736 31.700 0.009 0.000 0.782 89 A N -0.448 122.379 122.820 0.011 0.000 2.125 89 A HA -0.161 4.159 4.320 0.000 0.000 0.219 89 A C 2.003 179.594 177.584 0.012 0.000 1.156 89 A CA 0.953 52.996 52.037 0.011 0.000 0.671 89 A CB -1.560 17.445 19.000 0.009 0.000 0.794 89 A HN 0.151 nan 8.150 nan 0.000 0.459 90 L N -0.287 120.944 121.223 0.013 0.000 2.043 90 L HA -0.162 4.178 4.340 0.000 0.000 0.212 90 L C 2.180 179.059 176.870 0.014 0.000 1.075 90 L CA 1.790 56.638 54.840 0.013 0.000 0.752 90 L CB -0.463 41.604 42.059 0.014 0.000 0.891 90 L HN 0.438 nan 8.230 nan 0.000 0.432 91 L N -0.922 120.313 121.223 0.021 0.000 2.201 91 L HA -0.168 4.172 4.340 0.000 0.000 0.212 91 L C 1.681 178.564 176.870 0.021 0.000 1.105 91 L CA 1.047 55.906 54.840 0.031 0.000 0.775 91 L CB -0.594 41.494 42.059 0.049 0.000 0.913 91 L HN 0.328 nan 8.230 nan 0.000 0.440 92 D N -0.434 119.975 120.400 0.014 0.000 2.350 92 D HA -0.017 4.623 4.640 0.000 0.000 0.213 92 D C 1.012 177.312 176.300 0.001 0.000 1.031 92 D CA 0.040 54.045 54.000 0.008 0.000 0.861 92 D CB 0.208 41.013 40.800 0.009 0.000 0.926 92 D HN 0.188 nan 8.370 nan 0.000 0.520 93 R N 1.511 122.012 120.500 0.002 0.000 2.640 93 R HA 0.061 4.401 4.340 0.000 0.000 0.270 93 R C -0.137 176.157 176.300 -0.009 0.000 1.024 93 R CA 0.235 56.334 56.100 -0.001 0.000 1.085 93 R CB 0.566 30.866 30.300 0.002 0.000 0.963 93 R HN -0.140 nan 8.270 nan 0.000 0.426 94 R N 2.642 123.137 120.500 -0.009 0.000 2.407 94 R HA 0.410 4.750 4.340 0.000 0.000 0.303 94 R C -1.051 175.242 176.300 -0.012 0.000 0.981 94 R CA -0.814 55.277 56.100 -0.016 0.000 0.905 94 R CB 2.080 32.372 30.300 -0.013 0.000 1.099 94 R HN 0.328 nan 8.270 nan 0.000 0.459 95 V N 4.495 124.398 119.914 -0.019 0.000 2.604 95 V HA 0.384 4.504 4.120 0.000 0.000 0.305 95 V C -2.118 173.971 176.094 -0.009 0.000 1.043 95 V CA -2.144 60.150 62.300 -0.010 0.000 0.888 95 V CB 1.992 33.807 31.823 -0.014 0.000 0.995 95 V HN 0.726 nan 8.190 nan 0.000 0.429 96 P HA 0.254 nan 4.420 nan 0.000 0.275 96 P C -0.954 176.352 177.300 0.010 0.000 1.228 96 P CA -0.100 63.005 63.100 0.007 0.000 0.786 96 P CB 1.364 33.071 31.700 0.011 0.000 0.927 97 V N 2.848 122.772 119.914 0.017 0.000 2.378 97 V HA 0.573 4.693 4.120 0.000 0.000 0.288 97 V C 0.864 176.972 176.094 0.024 0.000 1.016 97 V CA -0.356 61.957 62.300 0.022 0.000 0.840 97 V CB 1.349 33.193 31.823 0.035 0.000 0.994 97 V HN 0.783 nan 8.190 nan 0.000 0.431 98 G N 2.012 110.824 108.800 0.020 0.000 2.410 98 G HA2 0.442 4.402 3.960 0.000 0.000 0.330 98 G HA3 0.442 4.402 3.960 0.000 0.000 0.330 98 G C 0.461 175.370 174.900 0.015 0.000 1.142 98 G CA -0.281 44.829 45.100 0.017 0.000 0.902 98 G HN 0.754 nan 8.290 nan 0.000 0.491 99 E N 0.798 121.005 120.200 0.012 0.000 2.130 99 E HA -0.212 4.138 4.350 0.000 0.000 0.196 99 E C 2.476 179.082 176.600 0.010 0.000 0.998 99 E CA 1.438 57.843 56.400 0.009 0.000 0.806 99 E CB -0.008 29.696 29.700 0.006 0.000 0.738 99 E HN 0.524 nan 8.360 nan 0.000 0.459 100 A N 0.633 123.459 122.820 0.011 0.000 2.119 100 A HA -0.117 4.203 4.320 0.000 0.000 0.217 100 A C 1.381 178.974 177.584 0.016 0.000 1.153 100 A CA 1.098 53.142 52.037 0.012 0.000 0.692 100 A CB 0.035 19.042 19.000 0.011 0.000 0.799 100 A HN 0.202 nan 8.150 nan 0.000 0.458 101 D N -0.282 120.129 120.400 0.018 0.000 2.348 101 D HA 0.110 4.750 4.640 0.000 0.000 0.211 101 D C 0.329 176.644 176.300 0.025 0.000 0.998 101 D CA 0.123 54.137 54.000 0.023 0.000 0.873 101 D CB 0.027 40.842 40.800 0.025 0.000 0.925 101 D HN 0.377 nan 8.370 nan 0.000 0.524 102 L N 1.660 122.895 121.223 0.019 0.000 2.462 102 L HA 0.141 4.481 4.340 0.000 0.000 0.272 102 L C 0.504 177.388 176.870 0.023 0.000 1.166 102 L CA 0.103 54.953 54.840 0.018 0.000 0.880 102 L CB 0.590 42.655 42.059 0.010 0.000 1.142 102 L HN -0.228 nan 8.230 nan 0.000 0.473 103 L N 1.950 123.192 121.223 0.031 0.000 2.335 103 L HA 0.433 4.773 4.340 0.000 0.000 0.268 103 L C 0.584 177.480 176.870 0.044 0.000 1.016 103 L CA -0.744 54.121 54.840 0.042 0.000 0.805 103 L CB 1.901 43.996 42.059 0.061 0.000 1.311 103 L HN 0.679 nan 8.230 nan 0.000 0.456 104 S N -0.674 115.059 115.700 0.055 0.000 2.560 104 S HA 0.065 4.535 4.470 0.000 0.000 0.284 104 S C 0.030 174.712 174.600 0.137 0.000 1.327 104 S CA 0.036 58.279 58.200 0.072 0.000 1.055 104 S CB -0.107 63.128 63.200 0.059 0.000 0.868 104 S HN 0.752 nan 8.310 nan 0.000 0.506 105 H N 1.054 120.129 119.070 0.008 0.000 2.935 105 H HA -0.109 4.447 4.556 0.000 0.000 0.341 105 H C -0.150 175.185 175.328 0.012 0.000 1.161 105 H CA 1.015 57.068 56.048 0.009 0.000 1.135 105 H CB -1.352 28.418 29.762 0.012 0.000 1.605 105 H HN 1.194 nan 8.280 nan 0.000 0.409 106 A N 4.464 127.161 122.820 -0.205 0.000 3.410 106 A HA 0.414 4.734 4.320 0.000 0.000 0.276 106 A C -1.749 175.730 177.584 -0.175 0.000 0.995 106 A CA -0.348 51.597 52.037 -0.152 0.000 0.934 106 A CB 0.654 19.625 19.000 -0.048 0.000 1.191 106 A HN 0.337 nan 8.150 nan 0.000 0.511 107 P HA -0.087 nan 4.420 nan 0.000 0.219 107 P C 1.469 178.713 177.300 -0.094 0.000 1.150 107 P CA 1.178 64.162 63.100 -0.193 0.000 0.814 107 P CB 0.254 31.810 31.700 -0.240 0.000 0.787 108 V N 0.172 120.039 119.914 -0.079 0.000 2.426 108 V HA -0.123 3.997 4.120 0.000 0.000 0.242 108 V C 2.685 178.819 176.094 0.067 0.000 1.036 108 V CA 2.373 64.670 62.300 -0.004 0.000 1.044 108 V CB -2.030 29.773 31.823 -0.034 0.000 0.688 108 V HN 0.208 nan 8.190 nan 0.000 0.462 109 T N -0.901 113.660 114.554 0.013 0.000 2.833 109 T HA -0.270 4.080 4.350 0.000 0.000 0.269 109 T C 1.929 176.666 174.700 0.061 0.000 1.054 109 T CA 1.551 63.678 62.100 0.046 0.000 1.135 109 T CB -0.422 68.445 68.868 -0.000 0.000 0.869 109 T HN 0.341 nan 8.240 nan 0.000 0.466 110 R N 1.103 121.609 120.500 0.012 0.000 2.127 110 R HA -0.017 4.323 4.340 0.000 0.000 0.238 110 R C 2.686 178.976 176.300 -0.017 0.000 1.134 110 R CA 1.132 57.229 56.100 -0.005 0.000 0.975 110 R CB -0.148 30.135 30.300 -0.028 0.000 0.865 110 R HN 0.406 nan 8.270 nan 0.000 0.447 111 R N -1.179 119.304 120.500 -0.029 0.000 2.237 111 R HA -0.061 4.279 4.340 0.000 0.000 0.219 111 R C 0.798 176.917 176.300 -0.301 0.000 1.080 111 R CA 0.778 56.780 56.100 -0.163 0.000 0.995 111 R CB 0.034 30.189 30.300 -0.242 0.000 0.875 111 R HN 0.450 nan 8.270 nan 0.000 0.462 112 H N -0.758 118.296 119.070 -0.026 0.000 2.528 112 H HA 0.284 4.840 4.556 0.000 0.000 0.282 112 H C 0.024 175.341 175.328 -0.017 0.000 1.097 112 H CA -0.236 55.799 56.048 -0.022 0.000 1.121 112 H CB 0.579 30.326 29.762 -0.025 0.000 1.590 112 H HN 0.075 nan 8.280 nan 0.000 0.553 113 A N 0.385 123.234 122.820 0.049 0.000 2.477 113 A HA 0.412 4.732 4.320 0.000 0.000 0.246 113 A C 1.496 179.092 177.584 0.021 0.000 1.078 113 A CA 0.843 52.899 52.037 0.032 0.000 0.770 113 A CB -0.171 18.836 19.000 0.012 0.000 1.011 113 A HN 0.572 nan 8.150 nan 0.000 0.494 114 G N 1.393 110.207 108.800 0.023 0.000 2.176 114 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 114 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 114 G C 0.243 175.158 174.900 0.024 0.000 0.979 114 G CA 0.991 46.101 45.100 0.017 0.000 0.641 114 G HN 1.373 nan 8.290 nan 0.000 0.530 115 K N -0.474 119.951 120.400 0.043 0.000 1.857 115 K HA 0.787 5.107 4.320 0.000 0.000 0.252 115 K C -0.913 175.718 176.600 0.051 0.000 0.924 115 K CA -0.243 56.074 56.287 0.051 0.000 0.788 115 K CB 0.834 33.376 32.500 0.069 0.000 1.861 115 K HN 0.202 nan 8.250 nan 0.000 0.658 116 D N -0.651 119.779 120.400 0.049 0.000 2.592 116 D HA 0.499 5.139 4.640 0.000 0.000 0.263 116 D C -0.787 175.491 176.300 -0.036 0.000 1.132 116 D CA -0.711 53.295 54.000 0.010 0.000 0.996 116 D CB 1.373 42.174 40.800 0.001 0.000 1.442 116 D HN 0.526 nan 8.370 nan 0.000 0.486 117 M N -0.034 119.517 119.600 -0.082 0.000 2.550 117 M HA 0.421 4.901 4.480 0.000 0.000 0.292 117 M C -0.503 175.736 176.300 -0.102 0.000 1.221 117 M CA -0.872 54.334 55.300 -0.158 0.000 0.873 117 M CB 2.663 35.115 32.600 -0.246 0.000 1.727 117 M HN 0.608 nan 8.290 nan 0.000 0.459 118 T N -1.241 113.254 114.554 -0.099 0.000 2.860 118 T HA 0.241 4.591 4.350 0.000 0.000 0.299 118 T C 1.025 175.684 174.700 -0.068 0.000 1.045 118 T CA -0.821 61.243 62.100 -0.060 0.000 1.071 118 T CB 0.838 69.683 68.868 -0.038 0.000 0.985 118 T HN 0.413 nan 8.240 nan 0.000 0.537 119 V N 1.688 121.576 119.914 -0.043 0.000 2.343 119 V HA -0.143 3.977 4.120 0.000 0.000 0.247 119 V C 3.013 179.072 176.094 -0.058 0.000 1.051 119 V CA 2.184 64.455 62.300 -0.048 0.000 1.036 119 V CB -0.963 30.848 31.823 -0.021 0.000 0.654 119 V HN 0.950 nan 8.190 nan 0.000 0.451 120 R N -0.008 120.485 120.500 -0.010 0.000 2.091 120 R HA -0.199 4.141 4.340 0.000 0.000 0.238 120 R C 1.963 178.220 176.300 -0.073 0.000 1.136 120 R CA 2.140 58.267 56.100 0.046 0.000 0.959 120 R CB -0.304 30.067 30.300 0.118 0.000 0.856 120 R HN 0.496 nan 8.270 nan 0.000 0.437 121 D N 0.392 120.735 120.400 -0.095 0.000 2.183 121 D HA -0.096 4.544 4.640 0.000 0.000 0.203 121 D C 1.950 178.107 176.300 -0.238 0.000 0.969 121 D CA 0.743 54.647 54.000 -0.160 0.000 0.842 121 D CB -0.048 40.664 40.800 -0.146 0.000 0.957 121 D HN 0.265 nan 8.370 nan 0.000 0.484 122 L N 0.118 121.214 121.223 -0.212 0.000 2.046 122 L HA -0.186 4.154 4.340 0.000 0.000 0.208 122 L C 2.503 179.184 176.870 -0.316 0.000 1.077 122 L CA 0.805 55.514 54.840 -0.219 0.000 0.747 122 L CB -0.363 41.603 42.059 -0.156 0.000 0.896 122 L HN 0.132 nan 8.230 nan 0.000 0.432 123 C N -0.673 118.386 119.300 -0.402 0.000 2.436 123 C HA -0.189 4.271 4.460 0.000 0.000 0.277 123 C C 2.998 177.401 174.990 -0.979 0.000 1.241 123 C CA 0.955 59.592 59.018 -0.637 0.000 1.721 123 C CB -0.976 26.365 27.740 -0.665 0.000 2.043 123 C HN 0.496 nan 8.230 nan 0.000 0.472 124 R N 1.240 121.034 120.500 -1.177 0.000 2.083 124 R HA -0.158 4.182 4.340 0.000 0.000 0.237 124 R C 2.233 178.192 176.300 -0.569 0.000 1.137 124 R CA 1.942 57.337 56.100 -1.176 0.000 0.951 124 R CB -0.485 29.388 30.300 -0.711 0.000 0.851 124 R HN 0.479 nan 8.270 nan 0.000 0.434 125 A N -0.424 122.163 122.820 -0.388 0.000 1.940 125 A HA -0.164 4.156 4.320 0.000 0.000 0.219 125 A C 2.242 179.696 177.584 -0.216 0.000 1.176 125 A CA 2.090 53.983 52.037 -0.239 0.000 0.631 125 A CB -0.994 17.895 19.000 -0.185 0.000 0.814 125 A HN 0.492 nan 8.150 nan 0.000 0.446 126 T N -1.035 113.361 114.554 -0.264 0.000 2.995 126 T HA 0.056 4.406 4.350 0.000 0.000 0.269 126 T C 1.643 176.219 174.700 -0.206 0.000 1.091 126 T CA 1.193 63.167 62.100 -0.211 0.000 1.128 126 T CB -0.414 68.312 68.868 -0.235 0.000 0.891 126 T HN 0.396 nan 8.240 nan 0.000 0.492 127 I N 1.080 121.497 120.570 -0.255 0.000 2.296 127 I HA 0.051 4.221 4.170 0.000 0.000 0.242 127 I C 2.196 178.259 176.117 -0.091 0.000 1.087 127 I CA 0.983 62.186 61.300 -0.162 0.000 1.393 127 I CB -0.171 37.754 38.000 -0.125 0.000 1.093 127 I HN 0.305 nan 8.210 nan 0.000 0.421 128 I N -1.439 119.068 120.570 -0.105 0.000 2.876 128 I HA -0.061 4.109 4.170 0.000 0.000 0.264 128 I C 1.879 177.990 176.117 -0.010 0.000 1.204 128 I CA 1.446 62.726 61.300 -0.034 0.000 1.485 128 I CB -0.389 37.597 38.000 -0.023 0.000 1.103 128 I HN 0.229 nan 8.210 nan 0.000 0.446 129 T N -3.954 110.587 114.554 -0.022 0.000 3.040 129 T HA 0.224 4.574 4.350 0.000 0.000 0.266 129 T C 0.945 175.723 174.700 0.131 0.000 1.005 129 T CA 0.379 62.503 62.100 0.041 0.000 0.906 129 T CB 0.126 68.982 68.868 -0.020 0.000 1.082 129 T HN 0.305 nan 8.240 nan 0.000 0.531 130 S N 1.383 117.114 115.700 0.050 0.000 3.561 130 S HA -0.166 4.304 4.470 0.000 0.000 0.318 130 S C -0.060 174.621 174.600 0.135 0.000 1.181 130 S CA 0.666 58.913 58.200 0.078 0.000 0.916 130 S CB -1.956 61.307 63.200 0.105 0.000 0.966 130 S HN 0.857 nan 8.310 nan 0.000 0.550 131 D N 0.973 121.386 120.400 0.022 0.000 2.520 131 D HA 0.034 4.674 4.640 0.000 0.000 0.243 131 D C 1.222 177.539 176.300 0.028 0.000 1.160 131 D CA 0.185 54.171 54.000 -0.024 0.000 0.877 131 D CB 0.304 41.051 40.800 -0.089 0.000 1.150 131 D HN 0.392 nan 8.370 nan 0.000 0.494 132 N N 2.280 121.028 118.700 0.080 0.000 2.333 132 N HA -0.085 4.655 4.740 0.000 0.000 0.178 132 N C 1.504 177.067 175.510 0.088 0.000 1.018 132 N CA 0.671 53.789 53.050 0.113 0.000 0.882 132 N CB 0.042 38.616 38.487 0.144 0.000 0.984 132 N HN 0.421 nan 8.380 nan 0.000 0.434 133 T N 1.133 115.717 114.554 0.049 0.000 2.777 133 T HA -0.032 4.318 4.350 0.000 0.000 0.266 133 T C 1.979 176.694 174.700 0.026 0.000 1.040 133 T CA 1.250 63.375 62.100 0.042 0.000 1.141 133 T CB -0.254 68.627 68.868 0.021 0.000 0.868 133 T HN 0.289 nan 8.240 nan 0.000 0.444 134 A N 1.611 124.424 122.820 -0.012 0.000 1.917 134 A HA -0.015 4.305 4.320 0.000 0.000 0.219 134 A C 2.639 180.196 177.584 -0.045 0.000 1.182 134 A CA 2.137 54.143 52.037 -0.051 0.000 0.633 134 A CB -1.209 17.730 19.000 -0.103 0.000 0.819 134 A HN 0.525 nan 8.150 nan 0.000 0.448 135 A N -0.033 122.774 122.820 -0.022 0.000 1.883 135 A HA -0.225 4.095 4.320 0.000 0.000 0.217 135 A C 1.952 179.591 177.584 0.092 0.000 1.186 135 A CA 2.003 54.026 52.037 -0.024 0.000 0.624 135 A CB -0.663 18.382 19.000 0.075 0.000 0.822 135 A HN 0.549 nan 8.150 nan 0.000 0.444 136 N N 0.027 118.847 118.700 0.200 0.000 2.188 136 N HA -0.052 4.688 4.740 0.000 0.000 0.184 136 N C 1.629 177.261 175.510 0.204 0.000 1.018 136 N CA 1.189 54.417 53.050 0.297 0.000 0.858 136 N CB -0.487 38.119 38.487 0.199 0.000 0.989 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 L N 0.362 121.646 121.223 0.102 0.000 2.046 137 L HA -0.112 4.228 4.340 0.000 0.000 0.208 137 L C 2.093 178.998 176.870 0.058 0.000 1.077 137 L CA 0.847 55.725 54.840 0.064 0.000 0.747 137 L CB -0.440 41.631 42.059 0.020 0.000 0.896 137 L HN 0.142 nan 8.230 nan 0.000 0.432 138 L N -1.658 119.573 121.223 0.014 0.000 2.141 138 L HA -0.206 4.134 4.340 0.000 0.000 0.209 138 L C 2.534 179.427 176.870 0.039 0.000 1.094 138 L CA 0.999 55.823 54.840 -0.027 0.000 0.763 138 L CB -0.487 41.493 42.059 -0.132 0.000 0.908 138 L HN 0.105 nan 8.230 nan 0.000 0.437 139 F N 0.651 120.631 119.950 0.050 0.000 2.126 139 F HA -0.173 4.354 4.527 0.000 0.000 0.299 139 F C 2.482 178.302 175.800 0.034 0.000 1.096 139 F CA 1.503 59.537 58.000 0.057 0.000 1.255 139 F CB -1.223 37.816 39.000 0.066 0.000 0.997 139 F HN 0.032 nan 8.300 nan 0.000 0.479 140 G N -0.627 108.309 108.800 0.228 0.000 2.422 140 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 140 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 140 G C 1.837 176.792 174.900 0.091 0.000 1.146 140 G CA 1.139 46.314 45.100 0.125 0.000 0.769 140 G HN 0.282 nan 8.290 nan 0.000 0.547 141 V N 0.872 120.832 119.914 0.077 0.000 2.427 141 V HA -0.130 3.990 4.120 0.000 0.000 0.248 141 V C 2.959 179.085 176.094 0.052 0.000 1.051 141 V CA 1.782 64.110 62.300 0.047 0.000 1.048 141 V CB 0.095 31.931 31.823 0.022 0.000 0.666 141 V HN 0.420 nan 8.190 nan 0.000 0.456 142 V N -2.147 117.810 119.914 0.072 0.000 3.608 142 V HA 0.591 4.711 4.120 0.000 0.000 0.269 142 V C 1.326 177.477 176.094 0.095 0.000 1.245 142 V CA 0.838 63.178 62.300 0.067 0.000 1.138 142 V CB -0.138 31.714 31.823 0.048 0.000 0.841 142 V HN 0.715 nan 8.190 nan 0.000 0.451 143 G N -1.055 107.813 108.800 0.115 0.000 2.145 143 G HA2 0.317 4.277 3.960 0.000 0.000 0.176 143 G HA3 0.317 4.277 3.960 0.000 0.000 0.176 143 G C 0.969 175.945 174.900 0.128 0.000 1.013 143 G CA 0.016 45.177 45.100 0.101 0.000 0.689 143 G HN 2.163 nan 8.290 nan 0.000 0.506 144 G N -0.666 108.257 108.800 0.205 0.000 2.750 144 G HA2 0.060 4.020 3.960 0.000 0.000 0.228 144 G HA3 0.060 4.020 3.960 0.000 0.000 0.228 144 G C -0.745 174.277 174.900 0.204 0.000 1.367 144 G CA 0.316 45.508 45.100 0.155 0.000 0.871 144 G HN 0.644 nan 8.290 nan 0.000 0.560 145 P HA -0.018 nan 4.420 nan 0.000 0.216 145 P C -1.209 176.151 177.300 0.099 0.000 1.150 145 P CA 2.445 65.565 63.100 0.034 0.000 0.843 145 P CB -0.512 31.078 31.700 -0.183 0.000 0.787 146 P HA -0.133 nan 4.420 nan 0.000 0.216 146 P C 1.537 178.904 177.300 0.111 0.000 1.153 146 P CA 1.916 65.057 63.100 0.069 0.000 0.848 146 P CB -0.620 31.104 31.700 0.041 0.000 0.787 147 A N -0.567 122.333 122.820 0.134 0.000 1.883 147 A HA -0.176 4.145 4.320 0.000 0.000 0.217 147 A C 2.322 180.027 177.584 0.202 0.000 1.186 147 A CA 1.967 54.096 52.037 0.153 0.000 0.624 147 A CB -1.753 17.333 19.000 0.144 0.000 0.822 147 A HN 0.027 nan 8.150 nan 0.000 0.444 148 V N -0.398 119.659 119.914 0.238 0.000 2.358 148 V HA -0.214 3.906 4.120 0.000 0.000 0.246 148 V C 2.728 178.990 176.094 0.281 0.000 1.047 148 V CA 2.430 64.896 62.300 0.276 0.000 1.035 148 V CB -1.284 30.737 31.823 0.331 0.000 0.658 148 V HN 0.602 nan 8.190 nan 0.000 0.452 149 T N 0.488 115.166 114.554 0.206 0.000 2.746 149 T HA -0.166 4.184 4.350 0.000 0.000 0.267 149 T C 2.081 176.862 174.700 0.135 0.000 1.039 149 T CA 1.630 63.821 62.100 0.153 0.000 1.142 149 T CB -0.441 68.487 68.868 0.101 0.000 0.866 149 T HN 0.570 nan 8.240 nan 0.000 0.444 150 A N 1.053 123.956 122.820 0.139 0.000 1.940 150 A HA -0.069 4.251 4.320 0.000 0.000 0.219 150 A C 2.012 179.675 177.584 0.131 0.000 1.176 150 A CA 1.508 53.613 52.037 0.114 0.000 0.631 150 A CB -0.959 18.107 19.000 0.111 0.000 0.814 150 A HN 0.527 nan 8.150 nan 0.000 0.446 151 F N 0.518 120.504 119.950 0.060 0.000 2.146 151 F HA -0.106 4.421 4.527 0.000 0.000 0.298 151 F C 1.828 177.660 175.800 0.052 0.000 1.096 151 F CA 1.609 59.642 58.000 0.055 0.000 1.275 151 F CB -0.290 38.749 39.000 0.065 0.000 1.008 151 F HN 0.142 nan 8.300 nan 0.000 0.480 152 L N 0.017 121.257 121.223 0.029 0.000 2.017 152 L HA -0.215 4.125 4.340 0.000 0.000 0.208 152 L C 2.769 179.563 176.870 -0.125 0.000 1.073 152 L CA 1.122 55.918 54.840 -0.073 0.000 0.745 152 L CB -0.696 41.415 42.059 0.088 0.000 0.894 152 L HN 0.015 nan 8.230 nan 0.000 0.432 153 R N 0.146 120.615 120.500 -0.053 0.000 2.081 153 R HA -0.102 4.238 4.340 0.000 0.000 0.235 153 R C 2.294 178.539 176.300 -0.091 0.000 1.131 153 R CA 1.503 57.573 56.100 -0.050 0.000 0.960 153 R CB -0.959 29.334 30.300 -0.012 0.000 0.856 153 R HN 0.376 nan 8.270 nan 0.000 0.436 154 A N 1.110 123.858 122.820 -0.121 0.000 1.972 154 A HA -0.145 4.175 4.320 0.000 0.000 0.219 154 A C 2.181 179.645 177.584 -0.199 0.000 1.169 154 A CA 1.865 53.823 52.037 -0.132 0.000 0.635 154 A CB -0.433 18.504 19.000 -0.106 0.000 0.810 154 A HN 0.449 nan 8.150 nan 0.000 0.446 155 S N -2.071 113.431 115.700 -0.330 0.000 2.562 155 S HA 0.362 4.832 4.470 0.000 0.000 0.221 155 S C 1.342 175.841 174.600 -0.169 0.000 0.975 155 S CA 1.147 59.158 58.200 -0.315 0.000 0.918 155 S CB -0.161 62.738 63.200 -0.502 0.000 0.772 155 S HN 1.891 nan 8.310 nan 0.000 0.531 156 G N 0.635 109.358 108.800 -0.127 0.000 2.168 156 G HA2 -0.170 3.790 3.960 0.000 0.000 0.197 156 G HA3 -0.170 3.790 3.960 0.000 0.000 0.197 156 G C -0.402 174.463 174.900 -0.059 0.000 0.997 156 G CA -0.011 45.043 45.100 -0.077 0.000 0.658 156 G HN 0.596 nan 8.290 nan 0.000 0.513 157 D N 1.513 121.875 120.400 -0.064 0.000 2.359 157 D HA 0.510 5.150 4.640 0.000 0.000 0.230 157 D C 1.608 177.896 176.300 -0.019 0.000 1.118 157 D CA 0.458 54.438 54.000 -0.033 0.000 0.844 157 D CB 0.922 41.709 40.800 -0.022 0.000 1.059 157 D HN 0.230 nan 8.370 nan 0.000 0.493 158 T N 0.225 114.771 114.554 -0.013 0.000 3.122 158 T HA 0.138 4.488 4.350 0.000 0.000 0.250 158 T C 1.284 175.985 174.700 0.002 0.000 1.067 158 T CA -0.084 62.012 62.100 -0.006 0.000 0.966 158 T CB 0.318 69.181 68.868 -0.009 0.000 1.002 158 T HN 0.152 nan 8.240 nan 0.000 0.542 159 V N 0.340 120.257 119.914 0.005 0.000 2.911 159 V HA 0.208 4.328 4.120 0.000 0.000 0.237 159 V C 1.236 177.342 176.094 0.020 0.000 1.156 159 V CA 0.183 62.488 62.300 0.009 0.000 1.180 159 V CB 0.098 31.923 31.823 0.003 0.000 0.932 159 V HN 0.394 nan 8.190 nan 0.000 0.483 160 S N 2.346 118.063 115.700 0.029 0.000 2.572 160 S HA 0.485 4.955 4.470 0.000 0.000 0.279 160 S C -0.025 174.613 174.600 0.064 0.000 1.341 160 S CA -0.219 58.011 58.200 0.051 0.000 1.043 160 S CB 0.259 63.503 63.200 0.074 0.000 0.887 160 S HN 0.657 nan 8.310 nan 0.000 0.516 161 R N -0.218 120.326 120.500 0.073 0.000 2.604 161 R HA 0.660 5.000 4.340 0.000 0.000 0.270 161 R C -1.407 174.938 176.300 0.075 0.000 1.052 161 R CA -0.717 55.426 56.100 0.071 0.000 0.902 161 R CB 1.438 31.764 30.300 0.044 0.000 1.233 161 R HN 0.458 nan 8.270 nan 0.000 0.455 162 S N 0.335 116.085 115.700 0.083 0.000 2.454 162 S HA 0.333 4.803 4.470 0.000 0.000 0.306 162 S C -0.588 174.011 174.600 -0.002 0.000 1.100 162 S CA -0.556 57.677 58.200 0.055 0.000 1.087 162 S CB 1.146 64.448 63.200 0.171 0.000 1.019 162 S HN 0.753 nan 8.310 nan 0.000 0.480 163 D N 3.050 123.408 120.400 -0.070 0.000 2.348 163 D HA 0.194 4.835 4.640 0.000 0.000 0.283 163 D C 0.309 176.509 176.300 -0.167 0.000 1.096 163 D CA 0.101 54.046 54.000 -0.091 0.000 0.863 163 D CB 0.764 41.529 40.800 -0.059 0.000 1.465 163 D HN 0.447 nan 8.370 nan 0.000 0.515 164 R N 0.084 120.453 120.500 -0.217 0.000 2.912 164 R HA 0.617 4.957 4.340 0.000 0.000 0.262 164 R C -0.880 175.182 176.300 -0.398 0.000 1.057 164 R CA -0.734 55.213 56.100 -0.254 0.000 0.981 164 R CB 1.827 32.038 30.300 -0.148 0.000 1.201 164 R HN -0.179 nan 8.270 nan 0.000 0.484 165 L N 0.481 121.500 121.223 -0.340 0.000 2.492 165 L HA 0.316 4.656 4.340 0.000 0.000 0.263 165 L C 0.195 177.050 176.870 -0.026 0.000 1.062 165 L CA -0.422 54.257 54.840 -0.268 0.000 0.817 165 L CB 0.675 42.596 42.059 -0.230 0.000 1.441 165 L HN 0.360 nan 8.230 nan 0.000 0.493 166 E N 1.717 121.995 120.200 0.131 0.000 2.331 166 E HA 0.187 4.537 4.350 0.000 0.000 0.272 166 E C -1.870 174.778 176.600 0.079 0.000 1.036 166 E CA -1.327 55.154 56.400 0.136 0.000 0.864 166 E CB 0.864 30.689 29.700 0.209 0.000 1.035 166 E HN 0.311 nan 8.360 nan 0.000 0.408 167 P HA 0.192 nan 4.420 nan 0.000 0.274 167 P C 0.350 177.679 177.300 0.047 0.000 1.352 167 P CA 0.139 63.282 63.100 0.072 0.000 0.947 167 P CB 0.494 32.234 31.700 0.066 0.000 1.437 168 E N 0.621 120.832 120.200 0.019 0.000 2.204 168 E HA -0.119 4.231 4.350 0.000 0.000 0.195 168 E C 1.699 178.300 176.600 0.002 0.000 0.990 168 E CA 0.918 57.320 56.400 0.004 0.000 0.821 168 E CB -0.477 29.210 29.700 -0.022 0.000 0.750 168 E HN 0.295 nan 8.360 nan 0.000 0.477 169 L N -1.006 120.209 121.223 -0.014 0.000 2.362 169 L HA -0.062 4.278 4.340 0.000 0.000 0.219 169 L C 1.115 178.009 176.870 0.039 0.000 1.134 169 L CA 1.541 56.363 54.840 -0.031 0.000 0.807 169 L CB -0.507 41.470 42.059 -0.137 0.000 0.927 169 L HN -0.095 nan 8.230 nan 0.000 0.447 170 N N -0.556 118.186 118.700 0.071 0.000 2.515 170 N HA 0.014 4.754 4.740 0.000 0.000 0.185 170 N C 0.275 175.860 175.510 0.126 0.000 1.109 170 N CA 0.236 53.351 53.050 0.108 0.000 0.903 170 N CB 0.031 38.581 38.487 0.105 0.000 0.969 170 N HN 0.289 nan 8.380 nan 0.000 0.450 171 S N 0.547 116.310 115.700 0.105 0.000 2.576 171 S HA 0.238 4.708 4.470 0.000 0.000 0.276 171 S C -0.608 174.111 174.600 0.198 0.000 1.339 171 S CA -0.172 58.098 58.200 0.117 0.000 1.039 171 S CB 0.493 63.727 63.200 0.057 0.000 0.902 171 S HN 0.219 nan 8.310 nan 0.000 0.516 172 F N 1.102 121.062 119.950 0.018 0.000 2.591 172 F HA 0.658 5.185 4.527 0.000 0.000 0.309 172 F C -0.955 174.844 175.800 -0.001 0.000 1.098 172 F CA -0.667 57.340 58.000 0.011 0.000 0.937 172 F CB 1.125 40.142 39.000 0.029 0.000 1.250 172 F HN 0.617 nan 8.300 nan 0.000 0.447 173 A N 5.115 127.396 122.820 -0.899 0.000 2.455 173 A HA 0.549 4.869 4.320 0.000 0.000 0.300 173 A C -1.250 175.753 177.584 -0.969 0.000 1.040 173 A CA -0.988 50.631 52.037 -0.695 0.000 0.697 173 A CB 1.333 20.139 19.000 -0.324 0.000 1.265 173 A HN 0.832 nan 8.150 nan 0.000 0.407 174 K N 0.984 121.019 120.400 -0.608 0.000 2.511 174 K HA 0.335 4.655 4.320 0.000 0.000 0.280 174 K C 1.327 177.751 176.600 -0.292 0.000 1.008 174 K CA 1.989 58.046 56.287 -0.385 0.000 1.050 174 K CB 0.041 32.456 32.500 -0.141 0.000 0.889 174 K HN 1.960 nan 8.250 nan 0.000 0.484 175 G N 2.932 111.594 108.800 -0.230 0.000 2.199 175 G HA2 -0.254 3.707 3.960 0.000 0.000 0.254 175 G HA3 -0.254 3.707 3.960 0.000 0.000 0.254 175 G C -0.328 174.477 174.900 -0.159 0.000 0.982 175 G CA 0.300 45.309 45.100 -0.153 0.000 0.632 175 G HN 0.738 nan 8.290 nan 0.000 0.529 176 D N 0.960 121.215 120.400 -0.242 0.000 2.412 176 D HA 0.510 5.150 4.640 0.000 0.000 0.224 176 D C -0.895 175.324 176.300 -0.135 0.000 1.093 176 D CA -1.988 51.903 54.000 -0.182 0.000 0.850 176 D CB 1.588 42.257 40.800 -0.219 0.000 1.046 176 D HN 0.160 nan 8.370 nan 0.000 0.507 177 P HA 0.096 nan 4.420 nan 0.000 0.257 177 P C 0.061 177.377 177.300 0.027 0.000 1.281 177 P CA -0.190 62.913 63.100 0.004 0.000 0.826 177 P CB 0.270 31.969 31.700 -0.002 0.000 1.237 178 R N 1.785 122.287 120.500 0.004 0.000 2.522 178 R HA 0.026 4.366 4.340 0.000 0.000 0.284 178 R C 0.289 176.619 176.300 0.049 0.000 1.032 178 R CA 0.205 56.311 56.100 0.010 0.000 1.049 178 R CB -0.339 29.952 30.300 -0.016 0.000 0.956 178 R HN 0.130 nan 8.270 nan 0.000 0.422 179 D N 0.500 120.921 120.400 0.034 0.000 2.800 179 D HA -0.152 4.488 4.640 0.000 0.000 0.232 179 D C -0.131 176.229 176.300 0.101 0.000 1.137 179 D CA 1.757 55.783 54.000 0.043 0.000 0.718 179 D CB -0.929 39.877 40.800 0.009 0.000 1.084 179 D HN 0.737 nan 8.370 nan 0.000 0.432 180 T N -3.781 110.832 114.554 0.098 0.000 2.940 180 T HA 0.734 5.084 4.350 0.000 0.000 0.288 180 T C 0.144 174.869 174.700 0.041 0.000 1.045 180 T CA -0.401 61.756 62.100 0.094 0.000 1.018 180 T CB 3.423 72.374 68.868 0.140 0.000 1.151 180 T HN 0.042 nan 8.240 nan 0.000 0.529 181 T N -0.246 114.288 114.554 -0.033 0.000 2.681 181 T HA 0.740 5.090 4.350 0.000 0.000 0.296 181 T C -1.055 173.573 174.700 -0.119 0.000 1.157 181 T CA -0.232 61.826 62.100 -0.069 0.000 1.025 181 T CB 1.381 70.202 68.868 -0.079 0.000 1.441 181 T HN 1.234 nan 8.240 nan 0.000 0.504 182 T N -0.118 114.374 114.554 -0.102 0.000 2.924 182 T HA 0.606 4.956 4.350 0.000 0.000 0.291 182 T C -2.257 172.362 174.700 -0.135 0.000 1.045 182 T CA -1.796 60.263 62.100 -0.069 0.000 1.015 182 T CB 1.427 70.296 68.868 0.001 0.000 1.103 182 T HN 0.281 nan 8.240 nan 0.000 0.496 183 P HA -0.023 nan 4.420 nan 0.000 0.216 183 P C 1.544 178.841 177.300 -0.005 0.000 1.150 183 P CA 1.423 64.496 63.100 -0.046 0.000 0.837 183 P CB -0.174 31.499 31.700 -0.045 0.000 0.786 184 A N -0.169 122.647 122.820 -0.006 0.000 1.897 184 A HA -0.001 4.319 4.320 0.000 0.000 0.215 184 A C 2.310 179.892 177.584 -0.002 0.000 1.181 184 A CA 1.779 53.816 52.037 -0.000 0.000 0.620 184 A CB -1.544 17.457 19.000 0.003 0.000 0.821 184 A HN 0.169 nan 8.150 nan 0.000 0.443 185 A N -0.728 122.089 122.820 -0.006 0.000 1.883 185 A HA -0.159 4.161 4.320 0.000 0.000 0.217 185 A C 2.199 179.789 177.584 0.009 0.000 1.186 185 A CA 2.368 54.404 52.037 -0.002 0.000 0.624 185 A CB -0.518 18.479 19.000 -0.004 0.000 0.822 185 A HN 0.570 nan 8.150 nan 0.000 0.444 186 M N 0.207 119.818 119.600 0.019 0.000 2.175 186 M HA 0.038 4.518 4.480 0.000 0.000 0.264 186 M C 2.079 178.406 176.300 0.047 0.000 1.063 186 M CA 1.587 56.923 55.300 0.059 0.000 1.119 186 M CB -0.650 32.023 32.600 0.123 0.000 1.377 186 M HN 0.364 nan 8.290 nan 0.000 0.415 187 A N -0.176 122.661 122.820 0.028 0.000 1.902 187 A HA 0.041 4.361 4.320 0.000 0.000 0.217 187 A C 2.377 179.952 177.584 -0.014 0.000 1.181 187 A CA 2.047 54.085 52.037 0.002 0.000 0.623 187 A CB -1.421 17.575 19.000 -0.007 0.000 0.818 187 A HN 0.638 nan 8.150 nan 0.000 0.443 188 A N -1.300 121.512 122.820 -0.012 0.000 1.930 188 A HA -0.051 4.269 4.320 0.000 0.000 0.217 188 A C 2.293 179.868 177.584 -0.016 0.000 1.175 188 A CA 2.197 54.220 52.037 -0.023 0.000 0.627 188 A CB -1.141 17.846 19.000 -0.022 0.000 0.815 188 A HN 0.415 nan 8.150 nan 0.000 0.443 189 T N 0.356 114.911 114.554 0.001 0.000 2.777 189 T HA -0.040 4.311 4.350 0.000 0.000 0.266 189 T C 1.802 176.520 174.700 0.029 0.000 1.040 189 T CA 1.260 63.368 62.100 0.014 0.000 1.141 189 T CB -0.338 68.552 68.868 0.037 0.000 0.868 189 T HN 0.354 nan 8.240 nan 0.000 0.444 190 L N 0.889 122.127 121.223 0.026 0.000 2.042 190 L HA -0.180 4.160 4.340 0.000 0.000 0.210 190 L C 2.911 179.777 176.870 -0.008 0.000 1.076 190 L CA 1.529 56.380 54.840 0.019 0.000 0.749 190 L CB -0.538 41.517 42.059 -0.007 0.000 0.893 190 L HN 0.364 nan 8.230 nan 0.000 0.432 191 Q N 0.225 120.006 119.800 -0.033 0.000 2.050 191 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 191 Q C 2.348 178.335 176.000 -0.021 0.000 0.980 191 Q CA 1.644 57.416 55.803 -0.051 0.000 0.840 191 Q CB 0.049 28.746 28.738 -0.069 0.000 0.898 191 Q HN 0.412 nan 8.270 nan 0.000 0.424 192 R N -0.620 119.872 120.500 -0.013 0.000 2.092 192 R HA -0.072 4.268 4.340 0.000 0.000 0.231 192 R C 2.279 178.593 176.300 0.024 0.000 1.119 192 R CA 1.383 57.478 56.100 -0.007 0.000 0.970 192 R CB 0.001 30.285 30.300 -0.026 0.000 0.864 192 R HN 0.178 nan 8.270 nan 0.000 0.440 193 V N -0.058 119.888 119.914 0.053 0.000 2.500 193 V HA -0.097 4.023 4.120 0.000 0.000 0.243 193 V C 2.079 178.238 176.094 0.108 0.000 1.039 193 V CA 1.116 63.485 62.300 0.115 0.000 1.053 193 V CB 0.229 32.168 31.823 0.194 0.000 0.695 193 V HN 0.069 nan 8.190 nan 0.000 0.463 194 V N -0.519 119.448 119.914 0.087 0.000 2.725 194 V HA 0.035 4.155 4.120 0.000 0.000 0.247 194 V C 1.832 177.995 176.094 0.115 0.000 1.058 194 V CA 1.359 63.723 62.300 0.107 0.000 1.080 194 V CB -0.102 31.786 31.823 0.108 0.000 0.713 194 V HN 0.408 nan 8.190 nan 0.000 0.465 195 L N -1.048 120.215 121.223 0.066 0.000 2.672 195 L HA 0.435 4.775 4.340 0.000 0.000 0.236 195 L C 1.548 178.446 176.870 0.046 0.000 1.092 195 L CA 0.546 55.426 54.840 0.067 0.000 0.887 195 L CB -0.065 41.997 42.059 0.005 0.000 1.168 195 L HN 0.386 nan 8.230 nan 0.000 0.502 196 G N -0.457 108.362 108.800 0.031 0.000 2.773 196 G HA2 0.190 4.150 3.960 0.000 0.000 0.186 196 G HA3 0.190 4.150 3.960 0.000 0.000 0.186 196 G C 0.297 175.213 174.900 0.027 0.000 1.411 196 G CA -0.159 44.952 45.100 0.019 0.000 1.054 196 G HN 0.002 nan 8.290 nan 0.000 0.579 197 E N -0.266 119.944 120.200 0.017 0.000 2.558 197 E HA 0.146 4.496 4.350 0.000 0.000 0.205 197 E C 2.224 178.839 176.600 0.025 0.000 1.006 197 E CA -0.164 56.248 56.400 0.020 0.000 0.961 197 E CB 0.868 30.575 29.700 0.010 0.000 1.044 197 E HN 0.150 nan 8.360 nan 0.000 0.465 198 V N 0.628 120.560 119.914 0.030 0.000 2.343 198 V HA -0.145 3.975 4.120 0.000 0.000 0.247 198 V C 1.350 177.499 176.094 0.092 0.000 1.051 198 V CA 1.386 63.709 62.300 0.038 0.000 1.036 198 V CB -0.212 31.625 31.823 0.023 0.000 0.654 198 V HN 0.195 nan 8.190 nan 0.000 0.451 199 L N -0.693 120.591 121.223 0.102 0.000 2.332 199 L HA 0.402 4.742 4.340 0.000 0.000 0.269 199 L C 0.131 177.033 176.870 0.053 0.000 1.016 199 L CA -0.603 54.294 54.840 0.097 0.000 0.809 199 L CB 1.107 43.225 42.059 0.098 0.000 1.280 199 L HN 0.136 nan 8.230 nan 0.000 0.447 200 Q N 1.159 120.982 119.800 0.038 0.000 2.417 200 Q HA 0.083 4.423 4.340 0.000 0.000 0.241 200 Q C -1.654 174.350 176.000 0.008 0.000 1.008 200 Q CA -1.459 54.356 55.803 0.020 0.000 0.901 200 Q CB 0.669 29.415 28.738 0.013 0.000 1.259 200 Q HN 0.303 nan 8.270 nan 0.000 0.489 201 P HA -0.266 nan 4.420 nan 0.000 0.215 201 P C 0.689 177.972 177.300 -0.027 0.000 1.157 201 P CA 1.968 65.065 63.100 -0.005 0.000 0.874 201 P CB 0.084 31.780 31.700 -0.006 0.000 0.790 202 A N -0.896 121.903 122.820 -0.035 0.000 1.933 202 A HA -0.184 4.136 4.320 0.000 0.000 0.218 202 A C 2.322 179.852 177.584 -0.089 0.000 1.175 202 A CA 2.250 54.251 52.037 -0.060 0.000 0.628 202 A CB -1.483 17.487 19.000 -0.050 0.000 0.814 202 A HN 0.148 nan 8.150 nan 0.000 0.444 203 S N -0.171 115.491 115.700 -0.064 0.000 2.357 203 S HA -0.152 4.318 4.470 0.000 0.000 0.221 203 S C 2.065 176.609 174.600 -0.094 0.000 1.031 203 S CA 1.332 59.482 58.200 -0.082 0.000 0.982 203 S CB -0.369 62.815 63.200 -0.027 0.000 0.853 203 S HN 0.841 nan 8.310 nan 0.000 0.458 204 R N 1.540 122.017 120.500 -0.039 0.000 2.148 204 R HA 0.007 4.347 4.340 0.000 0.000 0.227 204 R C 1.965 178.235 176.300 -0.050 0.000 1.103 204 R CA 1.212 57.304 56.100 -0.013 0.000 0.983 204 R CB -0.471 29.852 30.300 0.038 0.000 0.874 204 R HN 0.409 nan 8.270 nan 0.000 0.451 205 Q N 0.747 120.496 119.800 -0.086 0.000 2.123 205 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 205 Q C 2.107 177.965 176.000 -0.238 0.000 0.966 205 Q CA 1.550 57.277 55.803 -0.126 0.000 0.845 205 Q CB -0.047 28.621 28.738 -0.117 0.000 0.907 205 Q HN 0.309 nan 8.270 nan 0.000 0.439 206 Q N 1.040 120.641 119.800 -0.331 0.000 2.096 206 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 206 Q C 1.853 177.337 176.000 -0.859 0.000 0.982 206 Q CA 1.223 56.644 55.803 -0.635 0.000 0.850 206 Q CB -0.304 28.028 28.738 -0.675 0.000 0.901 206 Q HN 0.335 nan 8.270 nan 0.000 0.422 207 L N 0.110 121.030 121.223 -0.504 0.000 2.017 207 L HA -0.011 4.329 4.340 0.000 0.000 0.208 207 L C 2.115 178.963 176.870 -0.037 0.000 1.073 207 L CA 2.310 57.025 54.840 -0.208 0.000 0.745 207 L CB -1.276 40.775 42.059 -0.014 0.000 0.894 207 L HN 0.251 nan 8.230 nan 0.000 0.432 208 A N -0.714 122.097 122.820 -0.016 0.000 1.908 208 A HA -0.251 4.069 4.320 0.000 0.000 0.218 208 A C 2.003 179.583 177.584 -0.007 0.000 1.181 208 A CA 2.042 54.139 52.037 0.100 0.000 0.627 208 A CB -0.922 18.136 19.000 0.097 0.000 0.818 208 A HN 0.553 nan 8.150 nan 0.000 0.445 209 D N -1.199 119.107 120.400 -0.156 0.000 2.144 209 D HA -0.149 4.491 4.640 0.000 0.000 0.199 209 D C 1.739 178.056 176.300 0.027 0.000 0.984 209 D CA 0.878 54.795 54.000 -0.138 0.000 0.834 209 D CB -0.325 40.336 40.800 -0.231 0.000 0.955 209 D HN 0.666 nan 8.370 nan 0.000 0.465 210 W N 1.151 122.446 121.300 -0.008 0.000 2.358 210 W HA -0.017 4.643 4.660 0.000 0.000 0.303 210 W C 2.319 178.845 176.519 0.012 0.000 1.208 210 W CA 0.250 57.591 57.345 -0.007 0.000 1.274 210 W CB -1.186 28.263 29.460 -0.018 0.000 1.138 210 W HN 0.058 nan 8.180 nan 0.000 0.515 211 L N -0.347 121.034 121.223 0.265 0.000 2.046 211 L HA -0.223 4.117 4.340 0.000 0.000 0.208 211 L C 2.295 179.268 176.870 0.171 0.000 1.077 211 L CA 1.185 56.143 54.840 0.197 0.000 0.747 211 L CB -0.893 41.297 42.059 0.218 0.000 0.896 211 L HN -0.137 nan 8.230 nan 0.000 0.432 212 I N -0.259 120.402 120.570 0.152 0.000 2.361 212 I HA -0.259 3.911 4.170 0.000 0.000 0.251 212 I C 1.298 177.467 176.117 0.087 0.000 1.133 212 I CA 1.071 62.435 61.300 0.107 0.000 1.413 212 I CB -0.232 37.769 38.000 0.002 0.000 1.073 212 I HN 0.223 nan 8.210 nan 0.000 0.424 213 D N 0.586 121.046 120.400 0.100 0.000 2.328 213 D HA -0.005 4.636 4.640 0.000 0.000 0.226 213 D C 0.412 176.758 176.300 0.077 0.000 1.066 213 D CA 0.117 54.169 54.000 0.088 0.000 0.861 213 D CB -0.601 40.267 40.800 0.114 0.000 0.912 213 D HN 0.194 nan 8.370 nan 0.000 0.521 214 N N 1.207 119.955 118.700 0.080 0.000 2.412 214 N HA -0.092 4.648 4.740 0.000 0.000 0.254 214 N C 0.725 176.261 175.510 0.043 0.000 1.232 214 N CA 0.637 53.720 53.050 0.056 0.000 0.880 214 N CB 0.641 39.159 38.487 0.051 0.000 1.076 214 N HN 0.010 nan 8.380 nan 0.000 0.458 215 E N 0.325 120.546 120.200 0.035 0.000 2.476 215 E HA -0.004 4.346 4.350 0.000 0.000 0.199 215 E C 0.554 177.176 176.600 0.037 0.000 1.021 215 E CA 0.477 56.899 56.400 0.035 0.000 0.907 215 E CB 0.295 30.015 29.700 0.034 0.000 0.974 215 E HN 0.812 nan 8.360 nan 0.000 0.489 216 T N -2.832 111.742 114.554 0.034 0.000 3.086 216 T HA 0.139 4.489 4.350 0.000 0.000 0.250 216 T C 1.413 176.119 174.700 0.010 0.000 1.074 216 T CA 0.201 62.321 62.100 0.033 0.000 0.988 216 T CB 0.670 69.560 68.868 0.036 0.000 0.988 216 T HN 0.078 nan 8.240 nan 0.000 0.530 217 G N 0.426 109.228 108.800 0.003 0.000 3.575 217 G HA2 0.213 4.173 3.960 0.000 0.000 0.273 217 G HA3 0.213 4.173 3.960 0.000 0.000 0.273 217 G C 0.572 175.462 174.900 -0.016 0.000 1.053 217 G CA -0.287 44.802 45.100 -0.018 0.000 0.803 217 G HN 0.275 nan 8.290 nan 0.000 0.528 218 D N 1.282 121.681 120.400 -0.003 0.000 2.264 218 D HA -0.016 4.624 4.640 0.000 0.000 0.208 218 D C 2.380 178.673 176.300 -0.012 0.000 0.966 218 D CA 1.048 55.048 54.000 0.001 0.000 0.864 218 D CB 0.260 41.066 40.800 0.011 0.000 0.933 218 D HN 0.359 nan 8.370 nan 0.000 0.499 219 A N -0.751 122.052 122.820 -0.027 0.000 2.308 219 A HA 0.162 4.482 4.320 0.000 0.000 0.217 219 A C 1.543 179.088 177.584 -0.065 0.000 1.216 219 A CA -0.146 51.866 52.037 -0.042 0.000 0.864 219 A CB 0.024 18.995 19.000 -0.048 0.000 0.902 219 A HN 0.208 nan 8.150 nan 0.000 0.499 220 C N -1.718 117.540 119.300 -0.070 0.000 1.852 220 C HA 0.327 4.787 4.460 0.000 0.000 0.078 220 C C 2.252 177.197 174.990 -0.075 0.000 2.701 220 C CA -0.082 58.881 59.018 -0.091 0.000 1.837 220 C CB -0.983 26.690 27.740 -0.112 0.000 2.595 220 C HN 0.527 nan 8.230 nan 0.000 0.275 221 L N 0.625 121.797 121.223 -0.085 0.000 2.042 221 L HA -0.179 4.161 4.340 0.000 0.000 0.210 221 L C 2.804 179.646 176.870 -0.047 0.000 1.076 221 L CA 1.644 56.437 54.840 -0.079 0.000 0.749 221 L CB -0.720 41.278 42.059 -0.102 0.000 0.893 221 L HN 0.514 nan 8.230 nan 0.000 0.432 222 R N -0.131 120.352 120.500 -0.029 0.000 2.127 222 R HA -0.163 4.177 4.340 0.000 0.000 0.238 222 R C 2.331 178.637 176.300 0.010 0.000 1.134 222 R CA 1.260 57.363 56.100 0.005 0.000 0.975 222 R CB -0.476 29.834 30.300 0.016 0.000 0.865 222 R HN 0.381 nan 8.270 nan 0.000 0.447 223 A N 0.171 122.987 122.820 -0.007 0.000 2.121 223 A HA -0.028 4.292 4.320 0.000 0.000 0.218 223 A C 2.024 179.609 177.584 0.001 0.000 1.154 223 A CA 1.536 53.571 52.037 -0.003 0.000 0.679 223 A CB -0.290 18.700 19.000 -0.017 0.000 0.795 223 A HN 0.459 nan 8.150 nan 0.000 0.458 224 G N -1.379 107.420 108.800 -0.002 0.000 3.044 224 G HA2 0.422 4.382 3.960 0.000 0.000 0.223 224 G HA3 0.422 4.382 3.960 0.000 0.000 0.223 224 G C 0.327 175.242 174.900 0.024 0.000 1.123 224 G CA -0.248 44.854 45.100 0.002 0.000 0.765 224 G HN 0.331 nan 8.290 nan 0.000 0.546 225 L N 1.289 122.538 121.223 0.044 0.000 2.325 225 L HA 0.600 4.940 4.340 0.000 0.000 0.279 225 L C 1.112 178.084 176.870 0.170 0.000 1.054 225 L CA -0.914 53.996 54.840 0.117 0.000 0.804 225 L CB 1.714 43.830 42.059 0.095 0.000 1.200 225 L HN 0.096 nan 8.230 nan 0.000 0.436 226 G N 0.773 109.713 108.800 0.234 0.000 2.616 226 G HA2 0.119 4.079 3.960 0.000 0.000 0.268 226 G HA3 0.119 4.079 3.960 0.000 0.000 0.268 226 G C 0.592 175.552 174.900 0.100 0.000 1.213 226 G CA -0.447 44.725 45.100 0.121 0.000 0.926 226 G HN 0.554 nan 8.290 nan 0.000 0.523 227 K N -0.045 120.363 120.400 0.013 0.000 2.442 227 K HA -0.085 4.235 4.320 0.000 0.000 0.198 227 K C 2.502 179.055 176.600 -0.078 0.000 1.044 227 K CA 0.532 56.815 56.287 -0.006 0.000 0.948 227 K CB -0.055 32.433 32.500 -0.019 0.000 0.762 227 K HN 0.708 nan 8.250 nan 0.000 0.472 228 R N -1.270 119.090 120.500 -0.233 0.000 2.328 228 R HA -0.065 4.275 4.340 0.000 0.000 0.207 228 R C -0.040 175.961 176.300 -0.498 0.000 1.056 228 R CA 0.327 56.165 56.100 -0.436 0.000 1.016 228 R CB -0.203 29.687 30.300 -0.684 0.000 0.872 228 R HN -0.017 nan 8.270 nan 0.000 0.471 229 W N 1.539 122.863 121.300 0.040 0.000 2.529 229 W HA 0.428 5.088 4.660 0.000 0.000 0.321 229 W C 0.053 176.634 176.519 0.105 0.000 1.047 229 W CA -1.421 55.971 57.345 0.079 0.000 1.216 229 W CB 1.113 30.605 29.460 0.054 0.000 1.357 229 W HN -0.173 nan 8.180 nan 0.000 0.489 230 R N 2.629 123.373 120.500 0.407 0.000 2.316 230 R HA 0.365 4.705 4.340 0.000 0.000 0.314 230 R C -0.953 175.619 176.300 0.454 0.000 1.069 230 R CA -0.116 56.186 56.100 0.337 0.000 0.959 230 R CB 0.476 30.922 30.300 0.244 0.000 0.987 230 R HN 0.411 nan 8.270 nan 0.000 0.446 231 V N 3.415 123.524 119.914 0.324 0.000 2.513 231 V HA 0.531 4.651 4.120 0.000 0.000 0.299 231 V C 0.505 176.781 176.094 0.303 0.000 1.035 231 V CA -0.719 61.752 62.300 0.285 0.000 0.889 231 V CB 1.906 33.821 31.823 0.152 0.000 0.988 231 V HN 0.925 nan 8.190 nan 0.000 0.440 232 G N 3.208 112.228 108.800 0.366 0.000 2.470 232 G HA2 0.725 4.685 3.960 0.000 0.000 0.320 232 G HA3 0.725 4.685 3.960 0.000 0.000 0.320 232 G C -1.321 173.664 174.900 0.141 0.000 1.245 232 G CA -0.317 44.966 45.100 0.305 0.000 0.935 232 G HN 0.764 nan 8.290 nan 0.000 0.476 233 D N 0.239 120.694 120.400 0.092 0.000 2.596 233 D HA 0.583 5.223 4.640 0.000 0.000 0.262 233 D C -1.322 174.989 176.300 0.018 0.000 1.210 233 D CA -0.890 53.126 54.000 0.027 0.000 0.873 233 D CB 2.662 43.457 40.800 -0.009 0.000 1.408 233 D HN 0.313 nan 8.370 nan 0.000 0.441 234 K N 0.452 120.841 120.400 -0.019 0.000 2.507 234 K HA 0.408 4.728 4.320 0.000 0.000 0.251 234 K C -0.788 175.773 176.600 -0.065 0.000 0.943 234 K CA -0.340 55.929 56.287 -0.030 0.000 0.794 234 K CB 1.552 34.035 32.500 -0.028 0.000 1.188 234 K HN 0.594 nan 8.250 nan 0.000 0.428 235 T N -0.076 114.443 114.554 -0.058 0.000 2.881 235 T HA 0.851 5.201 4.350 0.000 0.000 0.278 235 T C 0.332 174.999 174.700 -0.054 0.000 0.982 235 T CA -0.573 61.480 62.100 -0.078 0.000 0.989 235 T CB 1.528 70.362 68.868 -0.058 0.000 1.058 235 T HN 0.622 nan 8.240 nan 0.000 0.529 236 G N -0.315 108.452 108.800 -0.056 0.000 2.742 236 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 236 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 236 G C -1.050 173.866 174.900 0.025 0.000 1.436 236 G CA -0.497 44.611 45.100 0.013 0.000 0.928 236 G HN 1.329 nan 8.290 nan 0.000 0.520 237 S N -0.002 115.744 115.700 0.075 0.000 2.588 237 S HA 0.813 5.283 4.470 0.000 0.000 0.269 237 S C -0.886 173.781 174.600 0.112 0.000 1.157 237 S CA -0.887 57.377 58.200 0.108 0.000 0.824 237 S CB 2.214 65.537 63.200 0.204 0.000 1.126 237 S HN 1.401 nan 8.310 nan 0.000 0.464 241 E N 1.083 121.326 120.200 0.071 0.000 2.101 241 E HA 0.117 4.467 4.350 0.000 0.000 0.194 241 E C 0.868 177.519 176.600 0.085 0.000 0.950 241 E CA 1.536 57.981 56.400 0.075 0.000 0.917 241 E CB 0.277 30.028 29.700 0.085 0.000 0.963 241 E HN 0.423 nan 8.360 nan 0.000 0.476 242 D N -1.148 119.309 120.400 0.094 0.000 2.583 242 D HA 0.220 4.861 4.640 0.000 0.000 0.282 242 D C -0.409 175.941 176.300 0.084 0.000 1.485 242 D CA -0.190 53.863 54.000 0.090 0.000 0.834 242 D CB -0.135 40.715 40.800 0.084 0.000 1.258 242 D HN 0.114 nan 8.370 nan 0.000 0.470 243 A N 0.514 123.386 122.820 0.088 0.000 2.337 243 A HA 0.856 5.176 4.320 0.000 0.000 0.329 243 A C -0.500 177.117 177.584 0.055 0.000 1.146 243 A CA -0.803 51.276 52.037 0.070 0.000 0.800 243 A CB 1.213 20.252 19.000 0.065 0.000 1.220 243 A HN 0.122 nan 8.150 nan 0.000 0.472 244 R N 2.071 122.571 120.500 -0.000 0.000 2.508 244 R HA 0.424 4.764 4.340 0.000 0.000 0.283 244 R C -1.666 174.550 176.300 -0.141 0.000 1.120 244 R CA -0.352 55.709 56.100 -0.065 0.000 0.958 244 R CB 1.093 31.315 30.300 -0.130 0.000 1.215 244 R HN 0.869 nan 8.270 nan 0.000 0.427 245 N N 1.825 120.410 118.700 -0.191 0.000 2.380 245 N HA 0.420 5.160 4.740 0.000 0.000 0.290 245 N C -1.771 173.527 175.510 -0.354 0.000 1.236 245 N CA -0.693 52.124 53.050 -0.389 0.000 0.780 245 N CB 2.063 40.219 38.487 -0.551 0.000 1.438 245 N HN 0.525 nan 8.380 nan 0.000 0.491 246 D N 0.464 120.598 120.400 -0.443 0.000 2.937 246 D HA 0.426 5.066 4.640 0.000 0.000 0.215 246 D C -1.152 174.958 176.300 -0.317 0.000 1.274 246 D CA -0.465 53.359 54.000 -0.294 0.000 0.869 246 D CB 1.283 41.956 40.800 -0.212 0.000 1.675 246 D HN 0.504 nan 8.370 nan 0.000 0.538 247 I N -0.021 120.419 120.570 -0.217 0.000 2.569 247 I HA 0.999 5.169 4.170 0.000 0.000 0.296 247 I C -0.899 175.158 176.117 -0.100 0.000 1.028 247 I CA -0.912 60.296 61.300 -0.154 0.000 1.082 247 I CB 2.102 40.052 38.000 -0.083 0.000 1.264 247 I HN 0.411 nan 8.210 nan 0.000 0.429 248 A N 4.698 127.455 122.820 -0.104 0.000 2.549 248 A HA 0.782 5.102 4.320 0.000 0.000 0.297 248 A C -1.335 176.157 177.584 -0.152 0.000 1.061 248 A CA -0.619 51.358 52.037 -0.100 0.000 0.690 248 A CB 1.952 20.886 19.000 -0.109 0.000 1.287 248 A HN 0.559 nan 8.150 nan 0.000 0.402 249 V N 2.045 121.842 119.914 -0.195 0.000 2.459 249 V HA 0.514 4.634 4.120 0.000 0.000 0.295 249 V C -0.491 175.356 176.094 -0.411 0.000 1.029 249 V CA -0.340 61.697 62.300 -0.438 0.000 0.874 249 V CB 1.258 32.614 31.823 -0.780 0.000 0.985 249 V HN 0.684 nan 8.190 nan 0.000 0.438 250 L N 4.092 125.072 121.223 -0.405 0.000 2.319 250 L HA 0.523 4.863 4.340 0.000 0.000 0.281 250 L C -0.824 176.052 176.870 0.011 0.000 1.005 250 L CA -0.371 54.355 54.840 -0.190 0.000 0.828 250 L CB 1.476 43.162 42.059 -0.622 0.000 1.227 250 L HN 0.538 nan 8.230 nan 0.000 0.415 251 W N 4.001 125.478 121.300 0.296 0.000 2.433 251 W HA 0.351 5.011 4.660 0.000 0.000 0.315 251 W C -2.283 174.507 176.519 0.451 0.000 1.087 251 W CA -1.936 55.602 57.345 0.321 0.000 1.205 251 W CB 2.103 31.672 29.460 0.181 0.000 1.288 251 W HN 0.161 nan 8.180 nan 0.000 0.504 252 P HA -0.024 nan 4.420 nan 0.000 0.276 252 P C 0.880 178.273 177.300 0.154 0.000 1.243 252 P CA 0.106 63.346 63.100 0.233 0.000 0.768 252 P CB 0.913 32.700 31.700 0.146 0.000 0.856 253 V N 1.675 121.620 119.914 0.050 0.000 2.594 253 V HA -0.172 3.948 4.120 0.000 0.000 0.253 253 V C 1.864 177.964 176.094 0.011 0.000 1.069 253 V CA 1.954 64.278 62.300 0.039 0.000 1.082 253 V CB -1.906 29.918 31.823 0.002 0.000 0.680 253 V HN 0.451 nan 8.190 nan 0.000 0.469 254 A N 0.084 122.891 122.820 -0.022 0.000 2.208 254 A HA 0.538 4.858 4.320 0.000 0.000 0.209 254 A C 1.417 179.010 177.584 0.016 0.000 1.161 254 A CA 1.020 53.046 52.037 -0.018 0.000 0.782 254 A CB -0.851 18.119 19.000 -0.049 0.000 0.816 254 A HN 1.930 nan 8.150 nan 0.000 0.477 255 G N -3.178 105.654 108.800 0.053 0.000 2.587 255 G HA2 0.538 4.498 3.960 0.000 0.000 0.686 255 G HA3 0.538 4.498 3.960 0.000 0.000 0.686 255 G C 0.255 175.218 174.900 0.104 0.000 1.236 255 G CA -0.216 44.932 45.100 0.080 0.000 0.820 255 G HN 2.379 nan 8.290 nan 0.000 0.645 256 G N -1.149 107.726 108.800 0.125 0.000 2.353 256 G HA2 0.597 4.557 3.960 0.000 0.000 0.615 256 G HA3 0.597 4.557 3.960 0.000 0.000 0.615 256 G C 0.112 175.113 174.900 0.168 0.000 1.280 256 G CA 0.828 46.011 45.100 0.137 0.000 1.000 256 G HN 2.635 nan 8.290 nan 0.000 0.516 257 A N 0.816 123.725 122.820 0.148 0.000 2.354 257 A HA 0.821 5.141 4.320 0.000 0.000 0.269 257 A C -1.810 175.858 177.584 0.140 0.000 1.109 257 A CA -0.813 51.276 52.037 0.087 0.000 0.800 257 A CB 0.186 19.170 19.000 -0.026 0.000 1.045 257 A HN 0.592 nan 8.150 nan 0.000 0.489 258 P HA 0.316 nan 4.420 nan 0.000 0.274 258 P C -1.046 176.198 177.300 -0.093 0.000 1.246 258 P CA -0.178 62.917 63.100 -0.008 0.000 0.795 258 P CB 0.429 31.915 31.700 -0.357 0.000 1.006 259 W N -0.172 120.984 121.300 -0.241 0.000 2.719 259 W HA 0.550 5.210 4.660 0.000 0.000 0.352 259 W C -0.939 175.385 176.519 -0.325 0.000 1.085 259 W CA -0.345 56.846 57.345 -0.257 0.000 1.187 259 W CB 1.155 30.423 29.460 -0.319 0.000 1.417 259 W HN -0.027 nan 8.180 nan 0.000 0.557 260 V N 3.414 123.316 119.914 -0.020 0.000 2.555 260 V HA 0.572 4.692 4.120 0.000 0.000 0.302 260 V C -1.231 174.836 176.094 -0.046 0.000 1.038 260 V CA -1.077 61.166 62.300 -0.094 0.000 0.887 260 V CB 1.571 33.331 31.823 -0.104 0.000 0.991 260 V HN 0.315 nan 8.190 nan 0.000 0.434 261 L N 5.001 126.167 121.223 -0.095 0.000 2.439 261 L HA 0.794 5.134 4.340 0.000 0.000 0.270 261 L C -0.076 176.728 176.870 -0.110 0.000 0.972 261 L CA 0.128 54.911 54.840 -0.095 0.000 0.836 261 L CB 2.097 44.070 42.059 -0.143 0.000 1.255 261 L HN 0.848 nan 8.230 nan 0.000 0.404 262 T N 2.137 116.635 114.554 -0.093 0.000 2.888 262 T HA 0.964 5.314 4.350 0.000 0.000 0.284 262 T C -0.401 174.198 174.700 -0.169 0.000 1.017 262 T CA -0.313 61.730 62.100 -0.094 0.000 1.022 262 T CB 1.873 70.777 68.868 0.060 0.000 1.013 262 T HN 1.080 nan 8.240 nan 0.000 0.465 263 A N 2.192 124.824 122.820 -0.315 0.000 2.429 263 A HA 0.668 4.988 4.320 0.000 0.000 0.289 263 A C -1.761 175.469 177.584 -0.591 0.000 1.043 263 A CA -0.853 50.966 52.037 -0.363 0.000 0.722 263 A CB 0.849 19.659 19.000 -0.317 0.000 1.243 263 A HN 0.807 nan 8.150 nan 0.000 0.415 264 Y N 1.294 121.305 120.300 -0.481 0.000 2.376 264 Y HA 0.700 5.250 4.550 0.000 0.000 0.340 264 Y C -0.377 175.206 175.900 -0.528 0.000 0.965 264 Y CA -0.764 56.999 58.100 -0.561 0.000 1.078 264 Y CB 2.393 40.270 38.460 -0.971 0.000 1.193 264 Y HN 0.707 nan 8.280 nan 0.000 0.452 265 L N 3.337 124.490 121.223 -0.117 0.000 2.431 265 L HA 0.559 4.899 4.340 0.000 0.000 0.266 265 L C -1.526 175.407 176.870 0.105 0.000 0.978 265 L CA -0.460 54.382 54.840 0.004 0.000 0.822 265 L CB 2.229 44.254 42.059 -0.056 0.000 1.310 265 L HN 0.635 nan 8.230 nan 0.000 0.409 266 Q N 3.958 123.862 119.800 0.173 0.000 2.325 266 Q HA 0.831 5.171 4.340 0.000 0.000 0.270 266 Q C -1.098 174.959 176.000 0.095 0.000 1.020 266 Q CA -0.635 55.240 55.803 0.120 0.000 0.785 266 Q CB 2.212 31.015 28.738 0.108 0.000 1.259 266 Q HN 0.787 nan 8.270 nan 0.000 0.452 267 A N 1.714 124.576 122.820 0.070 0.000 3.005 267 A HA 0.473 4.793 4.320 0.000 0.000 0.308 267 A C 0.665 178.282 177.584 0.055 0.000 1.173 267 A CA -0.365 51.707 52.037 0.058 0.000 0.796 267 A CB 0.223 19.248 19.000 0.041 0.000 1.325 267 A HN 0.858 nan 8.150 nan 0.000 0.467 268 G N 0.535 109.371 108.800 0.060 0.000 2.598 268 G HA2 0.185 4.145 3.960 0.000 0.000 0.215 268 G HA3 0.185 4.145 3.960 0.000 0.000 0.215 268 G C 1.144 176.073 174.900 0.049 0.000 1.131 268 G CA 1.256 46.391 45.100 0.058 0.000 0.785 268 G HN 1.226 nan 8.290 nan 0.000 0.539 269 A N 0.015 122.861 122.820 0.044 0.000 2.251 269 A HA 0.532 4.852 4.320 0.000 0.000 0.209 269 A C 1.070 178.674 177.584 0.034 0.000 1.187 269 A CA 0.092 52.151 52.037 0.037 0.000 0.823 269 A CB -0.307 18.713 19.000 0.033 0.000 0.846 269 A HN 0.549 nan 8.150 nan 0.000 0.486 270 I N -3.356 117.236 120.570 0.035 0.000 3.133 270 I HA 0.651 4.821 4.170 0.000 0.000 0.311 270 I C 0.292 176.435 176.117 0.043 0.000 1.072 270 I CA -0.872 60.446 61.300 0.031 0.000 1.015 270 I CB 1.835 39.847 38.000 0.019 0.000 1.233 270 I HN 0.021 nan 8.210 nan 0.000 0.473 271 S N 1.149 116.876 115.700 0.044 0.000 2.632 271 S HA 0.157 4.627 4.470 0.000 0.000 0.267 271 S C 0.856 175.514 174.600 0.097 0.000 1.276 271 S CA -0.268 57.976 58.200 0.073 0.000 0.998 271 S CB 0.707 63.946 63.200 0.066 0.000 0.953 271 S HN 0.772 nan 8.310 nan 0.000 0.547 272 Y N 1.815 122.115 120.300 0.001 0.000 2.102 272 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 272 Y C 2.078 177.973 175.900 -0.009 0.000 1.178 272 Y CA 2.637 60.734 58.100 -0.005 0.000 1.146 272 Y CB -0.682 37.774 38.460 -0.008 0.000 0.968 272 Y HN 0.826 nan 8.280 nan 0.000 0.504 273 E N -0.009 120.228 120.200 0.062 0.000 2.077 273 E HA -0.213 4.137 4.350 0.000 0.000 0.193 273 E C 2.199 178.753 176.600 -0.078 0.000 0.989 273 E CA 1.740 58.120 56.400 -0.033 0.000 0.800 273 E CB -0.384 29.340 29.700 0.040 0.000 0.746 273 E HN 0.626 nan 8.360 nan 0.000 0.452 274 Q N 0.121 119.900 119.800 -0.036 0.000 2.167 274 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 274 Q C 2.094 178.053 176.000 -0.069 0.000 0.970 274 Q CA 0.870 56.650 55.803 -0.038 0.000 0.855 274 Q CB -0.053 28.679 28.738 -0.010 0.000 0.911 274 Q HN 0.214 nan 8.270 nan 0.000 0.438 275 R N 0.254 120.693 120.500 -0.100 0.000 2.096 275 R HA -0.102 4.238 4.340 0.000 0.000 0.235 275 R C 2.271 178.468 176.300 -0.171 0.000 1.127 275 R CA 1.145 57.169 56.100 -0.127 0.000 0.968 275 R CB -0.422 29.797 30.300 -0.135 0.000 0.861 275 R HN 0.188 nan 8.270 nan 0.000 0.440 276 A N 0.989 123.669 122.820 -0.234 0.000 1.940 276 A HA -0.159 4.161 4.320 0.000 0.000 0.219 276 A C 2.252 179.763 177.584 -0.123 0.000 1.176 276 A CA 1.751 53.668 52.037 -0.200 0.000 0.631 276 A CB -0.417 18.454 19.000 -0.214 0.000 0.814 276 A HN 0.230 nan 8.150 nan 0.000 0.446 277 S N -0.483 115.160 115.700 -0.095 0.000 2.382 277 S HA -0.123 4.347 4.470 0.000 0.000 0.228 277 S C 1.857 176.424 174.600 -0.055 0.000 1.027 277 S CA 1.368 59.531 58.200 -0.061 0.000 0.991 277 S CB -0.418 62.757 63.200 -0.042 0.000 0.823 277 S HN 0.362 nan 8.310 nan 0.000 0.469 278 V N 2.131 122.008 119.914 -0.061 0.000 2.343 278 V HA -0.140 3.980 4.120 0.000 0.000 0.247 278 V C 2.131 178.186 176.094 -0.064 0.000 1.051 278 V CA 1.470 63.739 62.300 -0.051 0.000 1.036 278 V CB -0.697 31.096 31.823 -0.050 0.000 0.654 278 V HN 0.435 nan 8.190 nan 0.000 0.451 279 L N 0.060 121.226 121.223 -0.094 0.000 2.093 279 L HA -0.121 4.219 4.340 0.000 0.000 0.208 279 L C 2.723 179.544 176.870 -0.081 0.000 1.085 279 L CA 1.384 56.159 54.840 -0.109 0.000 0.755 279 L CB -0.821 41.152 42.059 -0.144 0.000 0.904 279 L HN 0.357 nan 8.230 nan 0.000 0.435 280 A N -0.249 122.530 122.820 -0.068 0.000 1.933 280 A HA -0.283 4.037 4.320 0.000 0.000 0.218 280 A C 2.231 179.797 177.584 -0.029 0.000 1.175 280 A CA 1.871 53.880 52.037 -0.047 0.000 0.628 280 A CB -0.473 18.503 19.000 -0.040 0.000 0.814 280 A HN 0.392 nan 8.150 nan 0.000 0.444 281 Q N -0.215 119.571 119.800 -0.024 0.000 2.167 281 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 281 Q C 1.800 177.818 176.000 0.029 0.000 0.970 281 Q CA 1.777 57.578 55.803 -0.004 0.000 0.855 281 Q CB -0.518 28.217 28.738 -0.005 0.000 0.911 281 Q HN 0.345 nan 8.270 nan 0.000 0.438 282 V N -0.079 119.855 119.914 0.033 0.000 2.332 282 V HA -0.238 3.882 4.120 0.000 0.000 0.248 282 V C 2.120 178.259 176.094 0.075 0.000 1.055 282 V CA 1.942 64.304 62.300 0.102 0.000 1.038 282 V CB -1.226 30.570 31.823 -0.044 0.000 0.651 282 V HN 0.607 nan 8.190 nan 0.000 0.450 283 G N -0.514 108.283 108.800 -0.006 0.000 2.402 283 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 283 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 283 G C 1.739 176.630 174.900 -0.014 0.000 1.162 283 G CA 0.534 45.614 45.100 -0.034 0.000 0.777 283 G HN 0.414 nan 8.290 nan 0.000 0.539 284 R N -0.132 120.366 120.500 -0.003 0.000 2.073 284 R HA 0.018 4.358 4.340 0.000 0.000 0.234 284 R C 2.583 178.870 176.300 -0.022 0.000 1.134 284 R CA 1.217 57.312 56.100 -0.007 0.000 0.952 284 R CB -0.442 29.851 30.300 -0.011 0.000 0.850 284 R HN 0.378 nan 8.270 nan 0.000 0.433 285 I N 0.555 121.113 120.570 -0.020 0.000 2.226 285 I HA -0.254 3.916 4.170 0.000 0.000 0.245 285 I C 2.627 178.700 176.117 -0.074 0.000 1.100 285 I CA 1.199 62.446 61.300 -0.089 0.000 1.374 285 I CB -0.388 37.513 38.000 -0.165 0.000 1.057 285 I HN 0.195 nan 8.210 nan 0.000 0.413 286 A N 0.191 123.021 122.820 0.017 0.000 1.902 286 A HA -0.279 4.041 4.320 0.000 0.000 0.217 286 A C 2.052 179.563 177.584 -0.121 0.000 1.181 286 A CA 2.136 54.161 52.037 -0.020 0.000 0.623 286 A CB -0.627 18.352 19.000 -0.034 0.000 0.818 286 A HN 0.366 nan 8.150 nan 0.000 0.443 287 D N -0.496 119.858 120.400 -0.076 0.000 2.144 287 D HA -0.126 4.514 4.640 0.000 0.000 0.199 287 D C 2.207 178.492 176.300 -0.026 0.000 0.984 287 D CA 1.080 55.076 54.000 -0.007 0.000 0.834 287 D CB -0.181 40.668 40.800 0.081 0.000 0.955 287 D HN 0.463 nan 8.370 nan 0.000 0.465 288 R N -0.383 120.088 120.500 -0.049 0.000 2.092 288 R HA 0.000 4.340 4.340 0.000 0.000 0.231 288 R C 2.505 178.759 176.300 -0.077 0.000 1.119 288 R CA 0.580 56.646 56.100 -0.057 0.000 0.970 288 R CB -0.191 30.068 30.300 -0.068 0.000 0.864 288 R HN 0.266 nan 8.270 nan 0.000 0.440 289 L N 0.228 121.388 121.223 -0.106 0.000 2.201 289 L HA -0.107 4.233 4.340 0.000 0.000 0.212 289 L C 2.159 178.946 176.870 -0.138 0.000 1.105 289 L CA 0.981 55.760 54.840 -0.101 0.000 0.775 289 L CB -0.220 41.787 42.059 -0.086 0.000 0.913 289 L HN 0.185 nan 8.230 nan 0.000 0.440 290 I N -0.748 119.671 120.570 -0.251 0.000 2.400 290 I HA 0.025 4.195 4.170 0.000 0.000 0.248 290 I C 1.498 177.547 176.117 -0.113 0.000 1.109 290 I CA 0.568 61.636 61.300 -0.387 0.000 1.425 290 I CB -0.630 36.980 38.000 -0.650 0.000 1.094 290 I HN 0.350 nan 8.210 nan 0.000 0.425 291 G N 0.000 108.764 108.800 -0.060 0.000 5.446 291 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 291 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 291 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925