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 2yut_1_A DATA FIRST_RESID 2 DATA SEQUENCE RVLITGATGG LGGAFARALK GHDLLLSGRR AGALAELARE VGARALPADL DATA SEQUENCE ADELEAKALL EEAGPLDLLV HAVGKAGRAS VREXXXDLVE EXLAAHLLTA DATA SEQUENCE AFVLKHARFQ KGARAVFFGA YPRYVQVPGF AAYAAAKGAL EAYLEAARKE DATA SEQUENCE LLREGVHLVL VRLPAVATGL WAPLGGPPKG ALSPEEAARK VLEGLFXXPV DATA SEQUENCE PALLEV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.025 0.000 0.893 2 R CA 0.000 56.131 56.100 0.052 0.000 0.921 2 R CB 0.000 30.326 30.300 0.042 0.000 0.687 3 V N 5.079 125.006 119.914 0.021 0.000 2.540 3 V HA 0.571 4.692 4.120 0.001 0.000 0.302 3 V C -0.824 175.274 176.094 0.008 0.000 1.035 3 V CA -0.884 61.414 62.300 -0.004 0.000 0.873 3 V CB 1.650 33.455 31.823 -0.030 0.000 0.992 3 V HN 0.620 nan 8.190 nan 0.000 0.428 4 L N 6.262 127.483 121.223 -0.003 0.000 2.333 4 L HA 0.673 5.013 4.340 0.001 0.000 0.280 4 L C -0.918 175.943 176.870 -0.015 0.000 1.004 4 L CA -0.041 54.798 54.840 -0.002 0.000 0.820 4 L CB 1.373 43.430 42.059 -0.004 0.000 1.247 4 L HN 0.450 nan 8.230 nan 0.000 0.416 5 I N 4.714 125.281 120.570 -0.006 0.000 2.390 5 I HA 0.316 4.487 4.170 0.001 0.000 0.283 5 I C 0.299 176.410 176.117 -0.009 0.000 1.016 5 I CA -0.252 61.035 61.300 -0.021 0.000 1.151 5 I CB 1.355 39.360 38.000 0.009 0.000 1.293 5 I HN 0.711 nan 8.210 nan 0.000 0.458 6 T N 0.662 115.208 114.554 -0.014 0.000 2.918 6 T HA 0.575 4.925 4.350 0.001 0.000 0.283 6 T C 1.063 175.707 174.700 -0.093 0.000 1.001 6 T CA 0.014 62.099 62.100 -0.024 0.000 1.041 6 T CB 1.717 70.610 68.868 0.042 0.000 1.028 6 T HN 1.027 nan 8.240 nan 0.000 0.511 7 G N 0.347 109.089 108.800 -0.096 0.000 2.160 7 G HA2 -0.123 3.838 3.960 0.001 0.000 0.251 7 G HA3 -0.123 3.838 3.960 0.001 0.000 0.251 7 G C 0.998 175.870 174.900 -0.048 0.000 1.008 7 G CA 0.174 45.212 45.100 -0.103 0.000 0.724 7 G HN 1.438 nan 8.290 nan 0.000 0.514 8 A N -0.216 122.593 122.820 -0.020 0.000 2.024 8 A HA 0.118 4.439 4.320 0.001 0.000 0.220 8 A C 2.521 180.111 177.584 0.011 0.000 1.164 8 A CA 2.641 54.684 52.037 0.011 0.000 0.643 8 A CB -0.662 18.349 19.000 0.018 0.000 0.806 8 A HN 1.566 nan 8.150 nan 0.000 0.451 9 T N -2.862 111.690 114.554 -0.003 0.000 3.148 9 T HA 0.360 4.711 4.350 0.001 0.000 0.253 9 T C 0.974 175.670 174.700 -0.006 0.000 1.134 9 T CA 0.395 62.494 62.100 -0.002 0.000 1.051 9 T CB -0.204 68.660 68.868 -0.006 0.000 0.959 9 T HN 0.417 nan 8.240 nan 0.000 0.525 10 G N 0.114 108.906 108.800 -0.014 0.000 2.543 10 G HA2 0.510 4.470 3.960 0.001 0.000 0.290 10 G HA3 0.510 4.470 3.960 0.001 0.000 0.290 10 G C 1.077 175.974 174.900 -0.005 0.000 1.310 10 G CA -0.392 44.697 45.100 -0.018 0.000 1.025 10 G HN 0.203 nan 8.290 nan 0.000 0.502 11 G N -0.939 107.858 108.800 -0.006 0.000 2.433 11 G HA2 -0.126 3.835 3.960 0.001 0.000 0.216 11 G HA3 -0.126 3.835 3.960 0.001 0.000 0.216 11 G C 1.566 176.460 174.900 -0.009 0.000 1.186 11 G CA 0.564 45.663 45.100 -0.000 0.000 0.779 11 G HN 0.334 nan 8.290 nan 0.000 0.543 12 L N 1.334 122.545 121.223 -0.020 0.000 2.056 12 L HA 0.031 4.371 4.340 0.001 0.000 0.207 12 L C 3.129 180.098 176.870 0.166 0.000 1.078 12 L CA 1.881 56.724 54.840 0.006 0.000 0.749 12 L CB -1.633 40.381 42.059 -0.074 0.000 0.901 12 L HN 0.327 nan 8.230 nan 0.000 0.433 13 G N -0.405 108.465 108.800 0.117 0.000 2.440 13 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 13 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 13 G C 1.593 176.580 174.900 0.145 0.000 1.154 13 G CA 0.871 46.062 45.100 0.151 0.000 0.767 13 G HN 0.494 nan 8.290 nan 0.000 0.552 14 G N 0.927 109.770 108.800 0.071 0.000 2.422 14 G HA2 0.076 4.037 3.960 0.001 0.000 0.218 14 G HA3 0.076 4.037 3.960 0.001 0.000 0.218 14 G C 2.030 176.954 174.900 0.039 0.000 1.146 14 G CA 1.472 46.601 45.100 0.048 0.000 0.769 14 G HN 0.654 nan 8.290 nan 0.000 0.547 15 A N 0.357 123.178 122.820 0.002 0.000 1.898 15 A HA 0.159 4.479 4.320 0.001 0.000 0.216 15 A C 2.145 179.678 177.584 -0.085 0.000 1.181 15 A CA 1.221 53.207 52.037 -0.084 0.000 0.620 15 A CB -0.510 18.377 19.000 -0.189 0.000 0.819 15 A HN 0.268 nan 8.150 nan 0.000 0.442 16 F N 0.243 120.202 119.950 0.014 0.000 2.134 16 F HA -0.079 4.449 4.527 0.001 0.000 0.299 16 F C 2.785 178.604 175.800 0.031 0.000 1.097 16 F CA 0.966 58.984 58.000 0.031 0.000 1.264 16 F CB -0.538 38.488 39.000 0.043 0.000 1.001 16 F HN 0.260 nan 8.300 nan 0.000 0.479 17 A N 0.209 123.155 122.820 0.209 0.000 1.877 17 A HA -0.198 4.123 4.320 0.001 0.000 0.216 17 A C 2.314 179.954 177.584 0.094 0.000 1.186 17 A CA 1.686 53.801 52.037 0.130 0.000 0.620 17 A CB -0.637 18.417 19.000 0.090 0.000 0.822 17 A HN 0.320 nan 8.150 nan 0.000 0.443 18 R N -0.700 119.838 120.500 0.063 0.000 2.115 18 R HA 0.015 4.355 4.340 0.001 0.000 0.230 18 R C 2.305 178.628 176.300 0.039 0.000 1.111 18 R CA 1.006 57.128 56.100 0.037 0.000 0.976 18 R CB -0.363 29.945 30.300 0.012 0.000 0.870 18 R HN 0.502 nan 8.270 nan 0.000 0.445 19 A N 0.590 123.435 122.820 0.043 0.000 2.066 19 A HA -0.001 4.320 4.320 0.001 0.000 0.218 19 A C 1.662 179.308 177.584 0.104 0.000 1.157 19 A CA 0.876 52.938 52.037 0.043 0.000 0.670 19 A CB 0.034 19.036 19.000 0.002 0.000 0.804 19 A HN 0.183 nan 8.150 nan 0.000 0.453 20 L N -0.679 120.634 121.223 0.150 0.000 2.959 20 L HA 0.103 4.444 4.340 0.001 0.000 0.259 20 L C 1.744 178.748 176.870 0.223 0.000 1.185 20 L CA 0.205 55.190 54.840 0.241 0.000 0.998 20 L CB 0.190 42.376 42.059 0.211 0.000 1.337 20 L HN 0.454 nan 8.230 nan 0.000 0.555 21 K N 0.158 120.629 120.400 0.118 0.000 2.286 21 K HA -0.105 4.216 4.320 0.001 0.000 0.203 21 K C 1.711 178.332 176.600 0.035 0.000 1.045 21 K CA 1.496 57.828 56.287 0.074 0.000 0.935 21 K CB -0.481 32.044 32.500 0.041 0.000 0.737 21 K HN 0.225 nan 8.250 nan 0.000 0.460 22 G N 0.744 109.534 108.800 -0.016 0.000 2.679 22 G HA2 -0.090 3.870 3.960 0.001 0.000 0.212 22 G HA3 -0.090 3.870 3.960 0.001 0.000 0.212 22 G C 0.174 174.932 174.900 -0.238 0.000 1.137 22 G CA 0.025 45.041 45.100 -0.140 0.000 0.787 22 G HN 0.319 nan 8.290 nan 0.000 0.534 23 H N -0.498 118.588 119.070 0.026 0.000 2.580 23 H HA 0.196 4.753 4.556 0.001 0.000 0.324 23 H C -0.665 174.678 175.328 0.025 0.000 1.436 23 H CA -0.527 55.538 56.048 0.028 0.000 1.464 23 H CB 1.123 30.907 29.762 0.036 0.000 1.752 23 H HN 0.038 nan 8.280 nan 0.000 0.726 24 D N 1.600 122.107 120.400 0.178 0.000 2.483 24 D HA 0.104 4.744 4.640 0.001 0.000 0.220 24 D C -0.874 175.483 176.300 0.095 0.000 1.173 24 D CA -0.321 53.738 54.000 0.098 0.000 0.964 24 D CB -0.683 40.165 40.800 0.079 0.000 1.046 24 D HN 0.092 nan 8.370 nan 0.000 0.517 25 L N 4.200 125.475 121.223 0.086 0.000 2.289 25 L HA 0.477 4.817 4.340 0.001 0.000 0.285 25 L C -1.181 175.716 176.870 0.045 0.000 1.049 25 L CA -0.564 54.319 54.840 0.072 0.000 0.804 25 L CB 1.268 43.378 42.059 0.085 0.000 1.195 25 L HN 0.285 nan 8.230 nan 0.000 0.428 26 L N 5.902 127.146 121.223 0.035 0.000 2.356 26 L HA 0.576 4.916 4.340 0.001 0.000 0.277 26 L C -0.877 176.006 176.870 0.023 0.000 0.996 26 L CA -0.105 54.749 54.840 0.024 0.000 0.822 26 L CB 1.716 43.784 42.059 0.014 0.000 1.256 26 L HN 0.419 nan 8.230 nan 0.000 0.413 27 L N 1.840 123.076 121.223 0.021 0.000 2.346 27 L HA 0.764 5.105 4.340 0.001 0.000 0.276 27 L C -0.116 176.763 176.870 0.014 0.000 1.006 27 L CA -0.385 54.467 54.840 0.020 0.000 0.817 27 L CB 2.013 44.087 42.059 0.024 0.000 1.272 27 L HN 0.598 nan 8.230 nan 0.000 0.421 28 S N 0.942 116.649 115.700 0.012 0.000 2.548 28 S HA 0.961 5.432 4.470 0.001 0.000 0.286 28 S C -0.506 174.094 174.600 0.001 0.000 1.098 28 S CA -0.152 58.054 58.200 0.010 0.000 0.930 28 S CB 2.041 65.252 63.200 0.019 0.000 1.070 28 S HN 0.902 nan 8.310 nan 0.000 0.480 29 G N 2.082 110.882 108.800 0.000 0.000 2.495 29 G HA2 0.363 4.323 3.960 0.001 0.000 0.294 29 G HA3 0.363 4.323 3.960 0.001 0.000 0.294 29 G C -0.359 174.539 174.900 -0.003 0.000 1.397 29 G CA -0.665 44.429 45.100 -0.008 0.000 0.790 29 G HN 0.599 nan 8.290 nan 0.000 0.486 30 R N -0.778 119.718 120.500 -0.006 0.000 2.128 30 R HA 0.127 4.468 4.340 0.001 0.000 0.211 30 R C 0.685 176.984 176.300 -0.000 0.000 1.067 30 R CA 0.173 56.272 56.100 -0.001 0.000 1.010 30 R CB 0.145 30.444 30.300 -0.003 0.000 0.922 30 R HN 0.245 nan 8.270 nan 0.000 0.457 31 R N 1.368 121.867 120.500 -0.002 0.000 2.441 31 R HA 0.119 4.460 4.340 0.001 0.000 0.300 31 R C 0.901 177.202 176.300 0.001 0.000 1.284 31 R CA -0.100 56.001 56.100 0.000 0.000 1.069 31 R CB 0.662 30.962 30.300 -0.000 0.000 1.087 31 R HN 0.228 nan 8.270 nan 0.000 0.519 32 A N 2.899 125.720 122.820 0.002 0.000 1.892 32 A HA -0.181 4.139 4.320 0.001 0.000 0.218 32 A C 2.213 179.799 177.584 0.003 0.000 1.188 32 A CA 2.000 54.038 52.037 0.003 0.000 0.631 32 A CB -0.926 18.075 19.000 0.002 0.000 0.822 32 A HN 0.770 nan 8.150 nan 0.000 0.447 33 G N -0.620 108.182 108.800 0.003 0.000 2.480 33 G HA2 -0.037 3.923 3.960 0.001 0.000 0.216 33 G HA3 -0.037 3.923 3.960 0.001 0.000 0.216 33 G C 1.812 176.714 174.900 0.004 0.000 1.200 33 G CA 1.739 46.841 45.100 0.003 0.000 0.782 33 G HN 0.899 nan 8.290 nan 0.000 0.554 34 A N 0.246 123.069 122.820 0.004 0.000 1.940 34 A HA 0.029 4.349 4.320 0.001 0.000 0.219 34 A C 2.391 179.978 177.584 0.006 0.000 1.176 34 A CA 1.799 53.839 52.037 0.005 0.000 0.631 34 A CB -0.464 18.538 19.000 0.004 0.000 0.814 34 A HN 0.463 nan 8.150 nan 0.000 0.446 35 L N -0.235 120.991 121.223 0.005 0.000 2.017 35 L HA -0.083 4.258 4.340 0.001 0.000 0.208 35 L C 2.705 179.580 176.870 0.008 0.000 1.073 35 L CA 2.310 57.154 54.840 0.007 0.000 0.745 35 L CB -0.760 41.302 42.059 0.006 0.000 0.894 35 L HN 0.336 nan 8.230 nan 0.000 0.432 36 A N -0.920 121.904 122.820 0.007 0.000 1.933 36 A HA -0.248 4.072 4.320 0.001 0.000 0.218 36 A C 2.246 179.835 177.584 0.008 0.000 1.175 36 A CA 1.798 53.839 52.037 0.007 0.000 0.628 36 A CB -0.700 18.303 19.000 0.005 0.000 0.814 36 A HN 0.563 nan 8.150 nan 0.000 0.444 37 E N -0.289 119.916 120.200 0.007 0.000 2.072 37 E HA -0.123 4.228 4.350 0.001 0.000 0.190 37 E C 1.778 178.384 176.600 0.009 0.000 0.982 37 E CA 1.148 57.552 56.400 0.007 0.000 0.803 37 E CB -0.409 29.295 29.700 0.006 0.000 0.755 37 E HN 0.412 nan 8.360 nan 0.000 0.453 38 L N 0.340 121.570 121.223 0.011 0.000 2.027 38 L HA 0.042 4.382 4.340 0.001 0.000 0.206 38 L C 2.208 179.089 176.870 0.017 0.000 1.074 38 L CA 2.261 57.109 54.840 0.014 0.000 0.745 38 L CB -1.121 40.948 42.059 0.017 0.000 0.898 38 L HN 0.154 nan 8.230 nan 0.000 0.433 39 A N -0.186 122.644 122.820 0.017 0.000 1.908 39 A HA -0.282 4.039 4.320 0.001 0.000 0.218 39 A C 2.576 180.170 177.584 0.016 0.000 1.181 39 A CA 2.022 54.070 52.037 0.019 0.000 0.627 39 A CB -0.737 18.272 19.000 0.016 0.000 0.818 39 A HN 0.546 nan 8.150 nan 0.000 0.445 40 R N -0.279 120.228 120.500 0.012 0.000 2.081 40 R HA -0.174 4.167 4.340 0.001 0.000 0.235 40 R C 2.242 178.548 176.300 0.010 0.000 1.131 40 R CA 1.739 57.845 56.100 0.010 0.000 0.960 40 R CB -0.350 29.955 30.300 0.008 0.000 0.856 40 R HN 0.725 nan 8.270 nan 0.000 0.436 41 E N 0.387 120.593 120.200 0.010 0.000 2.085 41 E HA -0.154 4.196 4.350 0.001 0.000 0.194 41 E C 1.494 178.101 176.600 0.012 0.000 0.994 41 E CA 1.808 58.213 56.400 0.010 0.000 0.801 41 E CB 0.128 29.834 29.700 0.010 0.000 0.743 41 E HN 0.372 nan 8.360 nan 0.000 0.453 42 V N -3.075 116.849 119.914 0.017 0.000 3.542 42 V HA 0.426 4.547 4.120 0.001 0.000 0.296 42 V C 1.031 177.138 176.094 0.022 0.000 1.364 42 V CA 0.399 62.712 62.300 0.022 0.000 1.118 42 V CB -0.057 31.785 31.823 0.032 0.000 0.972 42 V HN 0.295 nan 8.190 nan 0.000 0.430 43 G N 0.118 108.928 108.800 0.017 0.000 2.221 43 G HA2 -0.040 3.921 3.960 0.001 0.000 0.265 43 G HA3 -0.040 3.921 3.960 0.001 0.000 0.265 43 G C 0.283 175.197 174.900 0.022 0.000 1.041 43 G CA 0.541 45.651 45.100 0.016 0.000 0.807 43 G HN 1.570 nan 8.290 nan 0.000 0.502 44 A N -0.773 122.063 122.820 0.025 0.000 2.263 44 A HA 0.926 5.247 4.320 0.001 0.000 0.318 44 A C 0.577 178.174 177.584 0.022 0.000 1.111 44 A CA -0.640 51.415 52.037 0.029 0.000 0.901 44 A CB 0.868 19.890 19.000 0.036 0.000 1.280 44 A HN 0.442 nan 8.150 nan 0.000 0.503 45 R N -0.360 120.153 120.500 0.022 0.000 2.312 45 R HA 0.542 4.882 4.340 0.001 0.000 0.311 45 R C -0.492 175.816 176.300 0.014 0.000 1.004 45 R CA -0.186 55.923 56.100 0.016 0.000 0.902 45 R CB 1.655 31.963 30.300 0.014 0.000 1.073 45 R HN 0.760 nan 8.270 nan 0.000 0.457 46 A N 4.767 127.594 122.820 0.011 0.000 2.260 46 A HA 0.458 4.778 4.320 0.001 0.000 0.314 46 A C -0.425 177.163 177.584 0.007 0.000 1.257 46 A CA -0.525 51.518 52.037 0.010 0.000 0.871 46 A CB 0.289 19.294 19.000 0.009 0.000 1.166 46 A HN 0.672 nan 8.150 nan 0.000 0.522 47 L N 5.556 126.783 121.223 0.007 0.000 2.470 47 L HA 0.313 4.654 4.340 0.001 0.000 0.253 47 L C -2.314 174.560 176.870 0.006 0.000 1.163 47 L CA -1.688 53.155 54.840 0.004 0.000 0.932 47 L CB 1.928 43.989 42.059 0.003 0.000 1.213 47 L HN 0.537 nan 8.230 nan 0.000 0.485 48 P HA 0.360 nan 4.420 nan 0.000 0.271 48 P C -0.669 176.635 177.300 0.006 0.000 1.218 48 P CA 0.053 63.156 63.100 0.005 0.000 0.780 48 P CB 2.099 33.801 31.700 0.003 0.000 0.901 49 A N 1.318 124.145 122.820 0.010 0.000 2.567 49 A HA 0.400 4.721 4.320 0.001 0.000 0.291 49 A C -1.666 175.933 177.584 0.024 0.000 1.048 49 A CA -0.573 51.474 52.037 0.015 0.000 0.661 49 A CB 0.818 19.829 19.000 0.019 0.000 1.288 49 A HN 0.469 nan 8.150 nan 0.000 0.424 50 D N 1.532 121.950 120.400 0.030 0.000 2.454 50 D HA 0.425 5.065 4.640 0.001 0.000 0.225 50 D C 0.642 176.990 176.300 0.079 0.000 1.081 50 D CA -0.324 53.702 54.000 0.043 0.000 0.864 50 D CB 0.529 41.350 40.800 0.036 0.000 1.040 50 D HN 0.415 nan 8.370 nan 0.000 0.517 51 L N 2.566 123.852 121.223 0.104 0.000 2.633 51 L HA 0.011 4.351 4.340 0.001 0.000 0.235 51 L C 2.046 179.079 176.870 0.271 0.000 1.163 51 L CA 0.457 55.406 54.840 0.181 0.000 0.859 51 L CB -0.173 42.012 42.059 0.210 0.000 0.973 51 L HN 0.387 nan 8.230 nan 0.000 0.451 52 A N -1.445 121.498 122.820 0.205 0.000 2.169 52 A HA -0.073 4.248 4.320 0.001 0.000 0.212 52 A C 0.871 178.668 177.584 0.356 0.000 1.153 52 A CA 0.261 52.447 52.037 0.248 0.000 0.756 52 A CB -0.127 18.947 19.000 0.123 0.000 0.813 52 A HN 0.256 nan 8.150 nan 0.000 0.471 53 D N 0.232 120.756 120.400 0.207 0.000 2.412 53 D HA 0.109 4.750 4.640 0.001 0.000 0.224 53 D C 0.830 177.087 176.300 -0.072 0.000 1.093 53 D CA -0.202 53.837 54.000 0.064 0.000 0.850 53 D CB 0.822 41.633 40.800 0.020 0.000 1.046 53 D HN 0.451 nan 8.370 nan 0.000 0.507 54 E N 3.388 123.319 120.200 -0.448 0.000 2.130 54 E HA -0.197 4.154 4.350 0.001 0.000 0.196 54 E C 1.601 177.953 176.600 -0.413 0.000 0.998 54 E CA 1.023 56.931 56.400 -0.820 0.000 0.806 54 E CB 0.228 29.078 29.700 -1.418 0.000 0.738 54 E HN 0.607 nan 8.360 nan 0.000 0.459 55 L N 0.390 121.440 121.223 -0.289 0.000 2.093 55 L HA -0.155 4.186 4.340 0.001 0.000 0.208 55 L C 2.421 179.188 176.870 -0.172 0.000 1.085 55 L CA 1.214 55.920 54.840 -0.224 0.000 0.755 55 L CB -0.362 41.607 42.059 -0.150 0.000 0.904 55 L HN 0.178 nan 8.230 nan 0.000 0.435 56 E N 0.184 120.315 120.200 -0.114 0.000 2.107 56 E HA -0.147 4.204 4.350 0.001 0.000 0.191 56 E C 2.342 178.911 176.600 -0.053 0.000 0.982 56 E CA 0.970 57.332 56.400 -0.063 0.000 0.809 56 E CB -0.069 29.619 29.700 -0.021 0.000 0.756 56 E HN 0.475 nan 8.360 nan 0.000 0.459 57 A N 2.036 124.833 122.820 -0.039 0.000 1.877 57 A HA -0.238 4.083 4.320 0.001 0.000 0.216 57 A C 2.086 179.630 177.584 -0.065 0.000 1.186 57 A CA 1.705 53.757 52.037 0.024 0.000 0.620 57 A CB -0.401 18.695 19.000 0.161 0.000 0.822 57 A HN 0.078 nan 8.150 nan 0.000 0.443 58 K N -0.260 119.979 120.400 -0.270 0.000 2.063 58 K HA -0.111 4.210 4.320 0.001 0.000 0.208 58 K C 2.088 178.562 176.600 -0.209 0.000 1.048 58 K CA 1.365 57.376 56.287 -0.461 0.000 0.928 58 K CB -0.345 31.662 32.500 -0.822 0.000 0.713 58 K HN 0.351 nan 8.250 nan 0.000 0.442 59 A N 1.208 123.935 122.820 -0.156 0.000 1.969 59 A HA -0.114 4.207 4.320 0.001 0.000 0.218 59 A C 2.017 179.566 177.584 -0.058 0.000 1.169 59 A CA 1.217 53.198 52.037 -0.093 0.000 0.635 59 A CB -0.513 18.441 19.000 -0.077 0.000 0.810 59 A HN 0.419 nan 8.150 nan 0.000 0.445 60 L N -0.515 120.681 121.223 -0.044 0.000 2.005 60 L HA -0.083 4.258 4.340 0.001 0.000 0.207 60 L C 2.040 178.897 176.870 -0.022 0.000 1.072 60 L CA 1.685 56.513 54.840 -0.019 0.000 0.744 60 L CB -0.466 41.595 42.059 0.004 0.000 0.895 60 L HN 0.236 nan 8.230 nan 0.000 0.433 61 L N -0.175 121.036 121.223 -0.021 0.000 2.093 61 L HA -0.146 4.194 4.340 0.001 0.000 0.208 61 L C 2.578 179.423 176.870 -0.042 0.000 1.085 61 L CA 1.602 56.423 54.840 -0.032 0.000 0.755 61 L CB -1.395 40.661 42.059 -0.005 0.000 0.904 61 L HN 0.484 nan 8.230 nan 0.000 0.435 62 E N -0.439 119.739 120.200 -0.037 0.000 2.150 62 E HA -0.244 4.107 4.350 0.001 0.000 0.193 62 E C 1.948 178.530 176.600 -0.030 0.000 0.985 62 E CA 0.872 57.252 56.400 -0.032 0.000 0.814 62 E CB 0.131 29.809 29.700 -0.036 0.000 0.752 62 E HN 0.329 nan 8.360 nan 0.000 0.466 63 E N 1.286 121.468 120.200 -0.030 0.000 2.072 63 E HA -0.085 4.266 4.350 0.001 0.000 0.190 63 E C 1.861 178.450 176.600 -0.020 0.000 0.982 63 E CA 1.254 57.641 56.400 -0.022 0.000 0.803 63 E CB -0.202 29.487 29.700 -0.020 0.000 0.755 63 E HN 0.192 nan 8.360 nan 0.000 0.453 64 A N 0.199 123.004 122.820 -0.025 0.000 1.933 64 A HA 0.224 4.544 4.320 0.001 0.000 0.218 64 A C 1.509 179.076 177.584 -0.028 0.000 1.175 64 A CA 1.577 53.599 52.037 -0.025 0.000 0.628 64 A CB -1.188 17.791 19.000 -0.035 0.000 0.814 64 A HN 0.573 nan 8.150 nan 0.000 0.444 65 G N -2.009 106.767 108.800 -0.040 0.000 2.725 65 G HA2 -0.071 3.889 3.960 0.001 0.000 0.220 65 G HA3 -0.071 3.889 3.960 0.001 0.000 0.220 65 G C -2.944 171.926 174.900 -0.051 0.000 1.357 65 G CA -0.467 44.612 45.100 -0.035 0.000 0.866 65 G HN 0.331 nan 8.290 nan 0.000 0.548 66 P HA 0.335 nan 4.420 nan 0.000 0.260 66 P C 0.129 177.432 177.300 0.006 0.000 1.185 66 P CA 0.248 63.341 63.100 -0.012 0.000 0.763 66 P CB 0.195 31.908 31.700 0.021 0.000 0.776 67 L N 3.346 124.572 121.223 0.006 0.000 2.334 67 L HA 0.346 4.687 4.340 0.001 0.000 0.275 67 L C 1.164 178.136 176.870 0.171 0.000 1.036 67 L CA -0.360 54.518 54.840 0.064 0.000 0.807 67 L CB 1.279 43.351 42.059 0.022 0.000 1.231 67 L HN 0.303 nan 8.230 nan 0.000 0.438 68 D N 1.086 121.555 120.400 0.116 0.000 2.380 68 D HA 0.181 4.822 4.640 0.001 0.000 0.212 68 D C -0.278 176.072 176.300 0.084 0.000 1.021 68 D CA 0.754 54.814 54.000 0.099 0.000 0.884 68 D CB 1.274 42.105 40.800 0.051 0.000 1.001 68 D HN 0.113 nan 8.370 nan 0.000 0.506 69 L N 0.977 122.240 121.223 0.067 0.000 2.493 69 L HA 0.425 4.766 4.340 0.001 0.000 0.265 69 L C -2.116 174.771 176.870 0.029 0.000 0.954 69 L CA -0.904 53.951 54.840 0.025 0.000 0.844 69 L CB 2.306 44.333 42.059 -0.053 0.000 1.302 69 L HN -0.214 nan 8.230 nan 0.000 0.405 70 L N 5.786 127.020 121.223 0.019 0.000 2.381 70 L HA 0.842 5.182 4.340 0.001 0.000 0.274 70 L C -1.551 175.202 176.870 -0.195 0.000 0.988 70 L CA -0.351 54.472 54.840 -0.029 0.000 0.824 70 L CB 2.112 44.227 42.059 0.093 0.000 1.263 70 L HN 0.367 nan 8.230 nan 0.000 0.410 71 V N 4.564 124.351 119.914 -0.211 0.000 2.349 71 V HA 0.269 4.389 4.120 0.001 0.000 0.284 71 V C -0.791 175.211 176.094 -0.153 0.000 1.014 71 V CA -0.517 61.597 62.300 -0.310 0.000 0.826 71 V CB 0.921 32.439 31.823 -0.508 0.000 1.009 71 V HN 0.794 nan 8.190 nan 0.000 0.431 72 H N 4.383 123.277 119.070 -0.292 0.000 2.820 72 H HA 0.549 5.106 4.556 0.001 0.000 0.248 72 H C 0.788 176.208 175.328 0.155 0.000 1.714 72 H CA -0.048 55.931 56.048 -0.115 0.000 1.334 72 H CB 0.669 30.289 29.762 -0.237 0.000 1.693 72 H HN 0.737 nan 8.280 nan 0.000 0.548 73 A N 5.039 127.844 122.820 -0.026 0.000 3.117 73 A HA 0.327 4.648 4.320 0.001 0.000 0.255 73 A C -0.363 177.088 177.584 -0.221 0.000 1.583 73 A CA -0.380 51.580 52.037 -0.128 0.000 1.234 73 A CB -0.593 18.313 19.000 -0.155 0.000 1.076 73 A HN 0.361 nan 8.150 nan 0.000 0.653 74 V N 0.000 119.722 119.914 -0.321 0.000 2.483 74 V HA 0.868 4.989 4.120 0.001 0.000 0.295 74 V C 0.659 176.587 176.094 -0.277 0.000 1.035 74 V CA 0.406 62.489 62.300 -0.361 0.000 0.896 74 V CB 1.374 32.811 31.823 -0.643 0.000 0.986 74 V HN 0.907 nan 8.190 nan 0.000 0.447 75 G N 3.652 112.265 108.800 -0.313 0.000 2.322 75 G HA2 0.563 4.523 3.960 0.001 0.000 0.295 75 G HA3 0.563 4.523 3.960 0.001 0.000 0.295 75 G C -2.014 172.693 174.900 -0.321 0.000 1.369 75 G CA -0.605 44.165 45.100 -0.551 0.000 0.821 75 G HN 0.449 nan 8.290 nan 0.000 0.536 76 K N -1.040 119.208 120.400 -0.254 0.000 2.575 76 K HA 0.814 5.134 4.320 0.001 0.000 0.279 76 K C -0.757 175.975 176.600 0.220 0.000 0.969 76 K CA -0.226 56.059 56.287 -0.002 0.000 0.868 76 K CB 2.232 34.729 32.500 -0.005 0.000 1.457 76 K HN 1.300 nan 8.250 nan 0.000 0.426 77 A N 0.080 122.948 122.820 0.080 0.000 2.430 77 A HA 0.961 5.281 4.320 0.001 0.000 0.300 77 A C -0.612 176.992 177.584 0.032 0.000 1.124 77 A CA -0.281 51.758 52.037 0.004 0.000 0.766 77 A CB 2.051 20.840 19.000 -0.351 0.000 1.328 77 A HN 0.665 nan 8.150 nan 0.000 0.424 78 G N -0.114 108.723 108.800 0.061 0.000 2.616 78 G HA2 0.540 4.501 3.960 0.001 0.000 0.294 78 G HA3 0.540 4.501 3.960 0.001 0.000 0.294 78 G C -1.484 173.535 174.900 0.198 0.000 1.489 78 G CA -0.718 44.449 45.100 0.111 0.000 0.836 78 G HN 0.828 nan 8.290 nan 0.000 0.527 79 R N 0.381 120.958 120.500 0.128 0.000 2.534 79 R HA 0.831 5.172 4.340 0.001 0.000 0.301 79 R C -0.720 175.568 176.300 -0.020 0.000 0.961 79 R CA -0.261 55.856 56.100 0.027 0.000 0.871 79 R CB 1.711 31.971 30.300 -0.068 0.000 1.170 79 R HN 1.452 nan 8.270 nan 0.000 0.446 80 A N 2.139 124.928 122.820 -0.052 0.000 2.590 80 A HA 0.360 4.680 4.320 0.001 0.000 0.294 80 A C -1.049 176.507 177.584 -0.045 0.000 1.046 80 A CA -0.668 51.347 52.037 -0.036 0.000 0.684 80 A CB 1.235 20.237 19.000 0.003 0.000 1.279 80 A HN 0.819 nan 8.150 nan 0.000 0.415 81 S N 0.090 115.766 115.700 -0.040 0.000 2.632 81 S HA 0.463 4.933 4.470 0.001 0.000 0.267 81 S C 1.080 175.673 174.600 -0.013 0.000 1.276 81 S CA 0.050 58.229 58.200 -0.034 0.000 0.998 81 S CB 1.128 64.309 63.200 -0.032 0.000 0.953 81 S HN 2.014 nan 8.310 nan 0.000 0.547 82 V N -1.029 118.880 119.914 -0.008 0.000 3.541 82 V HA 0.274 4.395 4.120 0.001 0.000 0.267 82 V C 1.760 177.854 176.094 0.000 0.000 1.213 82 V CA 0.175 62.476 62.300 0.002 0.000 1.149 82 V CB -0.834 30.992 31.823 0.006 0.000 0.822 82 V HN 0.763 nan 8.190 nan 0.000 0.462 83 R N 1.720 122.217 120.500 -0.004 0.000 2.280 83 R HA 0.346 4.686 4.340 0.001 0.000 0.195 83 R C 0.651 176.949 176.300 -0.003 0.000 0.935 83 R CA 0.714 56.812 56.100 -0.004 0.000 1.033 83 R CB 0.106 30.402 30.300 -0.006 0.000 0.964 83 R HN 0.959 nan 8.270 nan 0.000 0.489 89 L N 0.795 122.038 121.223 0.034 0.000 2.046 89 L HA -0.107 4.234 4.340 0.001 0.000 0.208 89 L C 2.047 178.946 176.870 0.049 0.000 1.077 89 L CA 1.809 56.677 54.840 0.047 0.000 0.747 89 L CB -0.310 41.780 42.059 0.052 0.000 0.896 89 L HN -0.012 nan 8.230 nan 0.000 0.432 90 V N -0.221 119.715 119.914 0.036 0.000 2.287 90 V HA -0.308 3.813 4.120 0.001 0.000 0.248 90 V C 2.464 178.570 176.094 0.020 0.000 1.053 90 V CA 2.171 64.487 62.300 0.026 0.000 1.027 90 V CB -0.708 31.125 31.823 0.016 0.000 0.646 90 V HN 0.517 nan 8.190 nan 0.000 0.447 91 E N -0.205 120.007 120.200 0.020 0.000 2.106 91 E HA -0.115 4.236 4.350 0.001 0.000 0.192 91 E C 1.083 177.697 176.600 0.023 0.000 0.984 91 E CA 0.511 56.921 56.400 0.015 0.000 0.806 91 E CB -0.023 29.687 29.700 0.016 0.000 0.750 91 E HN 0.711 nan 8.360 nan 0.000 0.458 95 A N 0.697 123.510 122.820 -0.012 0.000 1.873 95 A HA 0.051 4.372 4.320 0.001 0.000 0.215 95 A C 2.314 179.882 177.584 -0.027 0.000 1.186 95 A CA 2.434 54.453 52.037 -0.031 0.000 0.616 95 A CB -0.454 18.549 19.000 0.005 0.000 0.823 95 A HN 0.370 nan 8.150 nan 0.000 0.442 96 A N -0.836 121.981 122.820 -0.005 0.000 1.877 96 A HA -0.119 4.202 4.320 0.001 0.000 0.216 96 A C 1.995 179.498 177.584 -0.134 0.000 1.186 96 A CA 1.985 53.974 52.037 -0.080 0.000 0.620 96 A CB -0.771 18.148 19.000 -0.136 0.000 0.822 96 A HN 0.686 nan 8.150 nan 0.000 0.443 97 H N -1.976 117.070 119.070 -0.040 0.000 2.370 97 H HA 0.174 4.730 4.556 0.001 0.000 0.304 97 H C 1.832 177.134 175.328 -0.043 0.000 1.055 97 H CA 1.327 57.356 56.048 -0.032 0.000 1.373 97 H CB -0.044 29.647 29.762 -0.120 0.000 1.423 97 H HN 0.393 nan 8.280 nan 0.000 0.533 98 L N -0.094 121.123 121.223 -0.010 0.000 2.189 98 L HA 0.098 4.438 4.340 0.001 0.000 0.199 98 L C 1.710 178.373 176.870 -0.345 0.000 1.074 98 L CA 1.105 55.829 54.840 -0.192 0.000 0.783 98 L CB -0.425 41.491 42.059 -0.239 0.000 0.955 98 L HN 0.186 nan 8.230 nan 0.000 0.460 99 L N -0.319 120.685 121.223 -0.366 0.000 2.046 99 L HA -0.188 4.153 4.340 0.001 0.000 0.208 99 L C 2.565 179.053 176.870 -0.636 0.000 1.077 99 L CA 1.805 56.230 54.840 -0.691 0.000 0.747 99 L CB -1.387 40.321 42.059 -0.584 0.000 0.896 99 L HN 0.510 nan 8.230 nan 0.000 0.432 100 T N -2.071 112.370 114.554 -0.188 0.000 2.684 100 T HA -0.189 4.161 4.350 0.001 0.000 0.267 100 T C 1.974 176.689 174.700 0.025 0.000 1.036 100 T CA 1.136 63.284 62.100 0.080 0.000 1.148 100 T CB -0.448 68.585 68.868 0.275 0.000 0.863 100 T HN 0.318 nan 8.240 nan 0.000 0.436 101 A N 1.969 124.741 122.820 -0.080 0.000 1.898 101 A HA 0.366 4.686 4.320 0.001 0.000 0.216 101 A C 2.851 180.314 177.584 -0.202 0.000 1.181 101 A CA 1.930 53.794 52.037 -0.287 0.000 0.620 101 A CB -1.419 17.482 19.000 -0.165 0.000 0.819 101 A HN 0.783 nan 8.150 nan 0.000 0.442 102 A N -0.864 121.762 122.820 -0.323 0.000 1.877 102 A HA 0.041 4.361 4.320 0.001 0.000 0.216 102 A C 1.907 179.507 177.584 0.027 0.000 1.186 102 A CA 1.594 53.473 52.037 -0.263 0.000 0.620 102 A CB -0.716 17.919 19.000 -0.607 0.000 0.822 102 A HN 0.426 nan 8.150 nan 0.000 0.443 103 F N -0.104 119.852 119.950 0.009 0.000 2.146 103 F HA -0.090 4.438 4.527 0.001 0.000 0.298 103 F C 2.521 178.413 175.800 0.153 0.000 1.096 103 F CA 0.633 58.698 58.000 0.109 0.000 1.275 103 F CB -1.215 37.856 39.000 0.118 0.000 1.008 103 F HN 0.020 nan 8.300 nan 0.000 0.480 104 V N -0.031 120.044 119.914 0.269 0.000 2.295 104 V HA -0.253 3.868 4.120 0.001 0.000 0.246 104 V C 2.430 178.629 176.094 0.175 0.000 1.049 104 V CA 1.479 63.893 62.300 0.190 0.000 1.024 104 V CB -0.774 31.105 31.823 0.094 0.000 0.648 104 V HN 0.254 nan 8.190 nan 0.000 0.447 105 L N 0.338 121.674 121.223 0.189 0.000 2.131 105 L HA -0.155 4.186 4.340 0.001 0.000 0.210 105 L C 2.364 179.326 176.870 0.152 0.000 1.092 105 L CA 2.088 57.071 54.840 0.239 0.000 0.759 105 L CB -0.781 41.394 42.059 0.192 0.000 0.903 105 L HN 0.302 nan 8.230 nan 0.000 0.435 106 K N -1.854 118.588 120.400 0.070 0.000 2.062 106 K HA -0.149 4.172 4.320 0.001 0.000 0.205 106 K C 1.636 178.088 176.600 -0.247 0.000 1.051 106 K CA 1.283 57.506 56.287 -0.107 0.000 0.941 106 K CB -0.126 32.245 32.500 -0.215 0.000 0.719 106 K HN 0.502 nan 8.250 nan 0.000 0.440 107 H N -0.355 118.750 119.070 0.058 0.000 2.575 107 H HA 0.232 4.789 4.556 0.001 0.000 0.267 107 H C 0.171 175.457 175.328 -0.069 0.000 0.966 107 H CA 0.302 56.351 56.048 0.000 0.000 1.165 107 H CB 0.309 30.070 29.762 -0.002 0.000 1.433 107 H HN 0.187 nan 8.280 nan 0.000 0.544 108 A N 1.827 124.619 122.820 -0.046 0.000 2.498 108 A HA 0.246 4.567 4.320 0.001 0.000 0.239 108 A C 0.243 177.556 177.584 -0.452 0.000 1.068 108 A CA -0.142 51.694 52.037 -0.334 0.000 0.766 108 A CB 0.224 18.852 19.000 -0.621 0.000 1.003 108 A HN 0.165 nan 8.150 nan 0.000 0.497 109 R N 0.606 120.836 120.500 -0.449 0.000 2.294 109 R HA 0.632 4.972 4.340 0.001 0.000 0.319 109 R C -1.444 174.608 176.300 -0.413 0.000 0.984 109 R CA 0.032 55.962 56.100 -0.283 0.000 0.861 109 R CB 0.587 30.808 30.300 -0.131 0.000 1.104 109 R HN 0.556 nan 8.270 nan 0.000 0.451 110 F N 0.757 120.719 119.950 0.020 0.000 2.546 110 F HA 0.415 4.943 4.527 0.001 0.000 0.320 110 F C 0.433 176.242 175.800 0.014 0.000 1.076 110 F CA -0.836 57.174 58.000 0.017 0.000 0.928 110 F CB 1.649 40.657 39.000 0.014 0.000 1.189 110 F HN 0.136 nan 8.300 nan 0.000 0.465 111 Q N 1.799 121.746 119.800 0.246 0.000 2.260 111 Q HA 0.261 4.602 4.340 0.001 0.000 0.238 111 Q C -0.300 175.773 176.000 0.121 0.000 0.948 111 Q CA -0.803 55.083 55.803 0.138 0.000 0.895 111 Q CB 1.268 30.070 28.738 0.107 0.000 1.218 111 Q HN 0.368 nan 8.270 nan 0.000 0.470 112 K N 0.159 120.606 120.400 0.078 0.000 2.436 112 K HA 0.122 4.442 4.320 0.001 0.000 0.275 112 K C 0.920 177.559 176.600 0.065 0.000 0.999 112 K CA 0.947 57.266 56.287 0.052 0.000 0.980 112 K CB 0.207 32.730 32.500 0.038 0.000 0.919 112 K HN 0.944 nan 8.250 nan 0.000 0.484 113 G N 0.720 109.565 108.800 0.076 0.000 2.176 113 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 113 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 113 G C 0.398 175.377 174.900 0.132 0.000 0.979 113 G CA 0.296 45.481 45.100 0.141 0.000 0.641 113 G HN 0.880 nan 8.290 nan 0.000 0.530 114 A N -0.142 122.725 122.820 0.079 0.000 2.448 114 A HA 0.698 5.019 4.320 0.001 0.000 0.239 114 A C 0.725 178.305 177.584 -0.006 0.000 1.080 114 A CA 0.703 52.770 52.037 0.049 0.000 0.779 114 A CB 0.262 19.330 19.000 0.113 0.000 1.026 114 A HN 0.631 nan 8.150 nan 0.000 0.499 115 R N -0.226 120.259 120.500 -0.025 0.000 2.670 115 R HA 0.637 4.977 4.340 0.001 0.000 0.289 115 R C -0.787 175.459 176.300 -0.091 0.000 0.965 115 R CA -0.238 55.830 56.100 -0.054 0.000 0.899 115 R CB 2.284 32.556 30.300 -0.045 0.000 1.173 115 R HN 0.835 nan 8.270 nan 0.000 0.456 116 A N 2.459 125.209 122.820 -0.117 0.000 2.332 116 A HA 0.514 4.835 4.320 0.001 0.000 0.300 116 A C -0.842 176.630 177.584 -0.188 0.000 1.153 116 A CA -0.653 51.317 52.037 -0.111 0.000 0.764 116 A CB 1.154 20.169 19.000 0.025 0.000 1.174 116 A HN 0.415 nan 8.150 nan 0.000 0.467 117 V N 2.841 122.499 119.914 -0.426 0.000 2.427 117 V HA 0.639 4.759 4.120 0.001 0.000 0.286 117 V C -0.627 174.949 176.094 -0.863 0.000 1.034 117 V CA -0.107 61.892 62.300 -0.502 0.000 0.893 117 V CB 0.632 32.167 31.823 -0.479 0.000 0.982 117 V HN 0.729 nan 8.190 nan 0.000 0.452 118 F N 3.133 122.832 119.950 -0.418 0.000 2.603 118 F HA 0.710 5.237 4.527 0.001 0.000 0.317 118 F C -0.584 174.873 175.800 -0.573 0.000 1.066 118 F CA -0.813 57.003 58.000 -0.306 0.000 0.941 118 F CB 1.993 40.940 39.000 -0.088 0.000 1.291 118 F HN 0.266 nan 8.300 nan 0.000 0.472 119 F N 0.800 120.885 119.950 0.225 0.000 2.427 119 F HA 0.642 5.169 4.527 0.001 0.000 0.348 119 F C 0.629 176.485 175.800 0.093 0.000 1.125 119 F CA -0.635 57.441 58.000 0.125 0.000 0.989 119 F CB 1.172 40.238 39.000 0.109 0.000 1.165 119 F HN 0.540 nan 8.300 nan 0.000 0.442 120 G N 1.385 110.268 108.800 0.138 0.000 3.227 120 G HA2 0.825 4.785 3.960 0.001 0.000 0.171 120 G HA3 0.825 4.785 3.960 0.001 0.000 0.171 120 G C -1.198 173.714 174.900 0.020 0.000 1.463 120 G CA -0.299 44.825 45.100 0.039 0.000 1.016 120 G HN 0.901 nan 8.290 nan 0.000 0.594 121 A N -2.504 120.287 122.820 -0.049 0.000 2.599 121 A HA 0.547 4.867 4.320 0.001 0.000 0.294 121 A C -1.894 175.655 177.584 -0.058 0.000 1.055 121 A CA -0.716 51.306 52.037 -0.026 0.000 0.683 121 A CB 0.364 19.426 19.000 0.103 0.000 1.278 121 A HN 0.489 nan 8.150 nan 0.000 0.412 122 Y N 1.813 122.147 120.300 0.055 0.000 2.537 122 Y HA 0.247 4.798 4.550 0.001 0.000 0.339 122 Y C -1.520 174.459 175.900 0.132 0.000 1.066 122 Y CA -0.793 57.327 58.100 0.033 0.000 1.357 122 Y CB 0.242 38.615 38.460 -0.145 0.000 1.175 122 Y HN 0.539 nan 8.280 nan 0.000 0.525 123 P HA -0.246 nan 4.420 nan 0.000 0.215 123 P C 1.194 178.638 177.300 0.241 0.000 1.163 123 P CA 2.149 65.368 63.100 0.199 0.000 0.894 123 P CB 0.235 32.022 31.700 0.145 0.000 0.791 124 R N -2.317 118.355 120.500 0.286 0.000 2.152 124 R HA -0.148 4.193 4.340 0.001 0.000 0.232 124 R C 2.178 178.648 176.300 0.283 0.000 1.117 124 R CA 1.206 57.462 56.100 0.259 0.000 0.981 124 R CB -0.695 29.757 30.300 0.254 0.000 0.870 124 R HN 0.327 nan 8.270 nan 0.000 0.451 125 Y N -0.452 119.942 120.300 0.158 0.000 2.365 125 Y HA -0.087 4.463 4.550 0.001 0.000 0.293 125 Y C 2.304 178.303 175.900 0.166 0.000 1.119 125 Y CA 0.702 58.900 58.100 0.162 0.000 1.203 125 Y CB 0.029 38.607 38.460 0.196 0.000 1.026 125 Y HN -0.100 nan 8.280 nan 0.000 0.549 126 V N -2.860 117.243 119.914 0.315 0.000 3.263 126 V HA 0.077 4.197 4.120 0.001 0.000 0.248 126 V C 0.716 176.967 176.094 0.262 0.000 1.145 126 V CA 0.265 62.712 62.300 0.245 0.000 1.107 126 V CB -0.429 31.551 31.823 0.260 0.000 0.797 126 V HN 0.103 nan 8.190 nan 0.000 0.467 127 Q N 2.237 122.162 119.800 0.209 0.000 3.159 127 Q HA 0.447 4.787 4.340 0.001 0.000 0.280 127 Q C -0.370 175.717 176.000 0.146 0.000 1.403 127 Q CA 0.059 55.959 55.803 0.162 0.000 0.957 127 Q CB 0.509 29.320 28.738 0.123 0.000 1.729 127 Q HN 0.806 nan 8.270 nan 0.000 0.551 128 V N -2.438 117.585 119.914 0.181 0.000 3.159 128 V HA 0.677 4.798 4.120 0.001 0.000 0.308 128 V C -2.840 173.296 176.094 0.070 0.000 1.190 128 V CA -3.210 59.165 62.300 0.124 0.000 1.037 128 V CB 1.663 33.574 31.823 0.146 0.000 1.060 128 V HN 0.146 nan 8.190 nan 0.000 0.437 129 P HA 0.354 nan 4.420 nan 0.000 0.261 129 P C 0.966 178.137 177.300 -0.216 0.000 1.173 129 P CA 2.079 65.136 63.100 -0.072 0.000 0.760 129 P CB 0.559 32.220 31.700 -0.064 0.000 0.783 130 G N 1.961 110.628 108.800 -0.222 0.000 2.258 130 G HA2 -0.282 3.679 3.960 0.001 0.000 0.233 130 G HA3 -0.282 3.679 3.960 0.001 0.000 0.233 130 G C 0.376 175.027 174.900 -0.415 0.000 1.006 130 G CA -0.339 44.518 45.100 -0.405 0.000 0.620 130 G HN 0.435 nan 8.290 nan 0.000 0.511 131 F N 1.616 121.579 119.950 0.021 0.000 2.735 131 F HA 0.702 5.230 4.527 0.001 0.000 0.304 131 F C 2.092 177.935 175.800 0.071 0.000 1.119 131 F CA -0.074 57.949 58.000 0.039 0.000 1.280 131 F CB 0.015 39.031 39.000 0.027 0.000 0.994 131 F HN 0.306 nan 8.300 nan 0.000 0.520 132 A N 0.685 123.608 122.820 0.173 0.000 1.892 132 A HA -0.133 4.187 4.320 0.001 0.000 0.218 132 A C 2.533 180.181 177.584 0.106 0.000 1.188 132 A CA 2.189 54.296 52.037 0.116 0.000 0.631 132 A CB -0.988 18.049 19.000 0.062 0.000 0.822 132 A HN 0.339 nan 8.150 nan 0.000 0.447 133 A N -1.583 121.303 122.820 0.110 0.000 1.865 133 A HA -0.168 4.153 4.320 0.001 0.000 0.217 133 A C 2.198 179.818 177.584 0.061 0.000 1.191 133 A CA 1.831 53.916 52.037 0.079 0.000 0.623 133 A CB -0.978 18.076 19.000 0.090 0.000 0.826 133 A HN 0.762 nan 8.150 nan 0.000 0.444 134 Y N 0.517 120.813 120.300 -0.006 0.000 2.145 134 Y HA -0.124 4.426 4.550 0.001 0.000 0.286 134 Y C 2.708 178.513 175.900 -0.158 0.000 1.145 134 Y CA 1.513 59.535 58.100 -0.130 0.000 1.148 134 Y CB -0.503 37.887 38.460 -0.118 0.000 0.981 134 Y HN 0.323 nan 8.280 nan 0.000 0.507 135 A N 0.441 123.329 122.820 0.112 0.000 1.908 135 A HA -0.187 4.133 4.320 0.001 0.000 0.218 135 A C 2.422 179.963 177.584 -0.072 0.000 1.181 135 A CA 2.104 54.165 52.037 0.041 0.000 0.627 135 A CB -1.566 17.512 19.000 0.129 0.000 0.818 135 A HN 0.620 nan 8.150 nan 0.000 0.445 136 A N -0.158 122.629 122.820 -0.055 0.000 1.877 136 A HA 0.129 4.450 4.320 0.001 0.000 0.216 136 A C 2.541 180.042 177.584 -0.137 0.000 1.186 136 A CA 2.279 54.275 52.037 -0.069 0.000 0.620 136 A CB -1.126 17.852 19.000 -0.037 0.000 0.822 136 A HN 1.134 nan 8.150 nan 0.000 0.443 137 A N -0.547 122.138 122.820 -0.225 0.000 1.908 137 A HA -0.168 4.153 4.320 0.001 0.000 0.218 137 A C 2.088 179.480 177.584 -0.321 0.000 1.181 137 A CA 1.924 53.786 52.037 -0.291 0.000 0.627 137 A CB -0.337 18.394 19.000 -0.448 0.000 0.818 137 A HN 0.347 nan 8.150 nan 0.000 0.445 138 K N -0.609 119.532 120.400 -0.432 0.000 2.155 138 K HA -0.035 4.286 4.320 0.001 0.000 0.203 138 K C 2.105 178.615 176.600 -0.150 0.000 1.052 138 K CA 1.115 57.219 56.287 -0.305 0.000 0.948 138 K CB -0.978 31.312 32.500 -0.350 0.000 0.728 138 K HN 0.465 nan 8.250 nan 0.000 0.448 139 G N 1.158 109.886 108.800 -0.121 0.000 2.422 139 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 139 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 139 G C 1.683 176.549 174.900 -0.056 0.000 1.146 139 G CA 1.103 46.166 45.100 -0.062 0.000 0.769 139 G HN 0.362 nan 8.290 nan 0.000 0.547 140 A N 0.406 123.181 122.820 -0.076 0.000 1.898 140 A HA 0.124 4.444 4.320 0.001 0.000 0.216 140 A C 2.330 179.883 177.584 -0.051 0.000 1.181 140 A CA 1.583 53.583 52.037 -0.062 0.000 0.620 140 A CB -0.452 18.494 19.000 -0.091 0.000 0.819 140 A HN 0.424 nan 8.150 nan 0.000 0.442 141 L N 0.424 121.598 121.223 -0.081 0.000 2.012 141 L HA -0.174 4.167 4.340 0.001 0.000 0.210 141 L C 2.178 179.024 176.870 -0.039 0.000 1.073 141 L CA 2.493 57.292 54.840 -0.069 0.000 0.748 141 L CB -0.737 41.292 42.059 -0.050 0.000 0.891 141 L HN 0.534 nan 8.230 nan 0.000 0.431 142 E N -0.452 119.723 120.200 -0.041 0.000 2.106 142 E HA -0.188 4.163 4.350 0.001 0.000 0.192 142 E C 2.130 178.710 176.600 -0.033 0.000 0.984 142 E CA 1.068 57.444 56.400 -0.040 0.000 0.806 142 E CB -0.304 29.374 29.700 -0.037 0.000 0.750 142 E HN 0.662 nan 8.360 nan 0.000 0.458 143 A N 0.896 123.707 122.820 -0.015 0.000 1.898 143 A HA -0.194 4.126 4.320 0.001 0.000 0.216 143 A C 2.018 179.600 177.584 -0.003 0.000 1.181 143 A CA 1.115 53.145 52.037 -0.011 0.000 0.620 143 A CB -0.718 18.282 19.000 -0.000 0.000 0.819 143 A HN 0.325 nan 8.150 nan 0.000 0.442 144 Y N 0.626 120.852 120.300 -0.123 0.000 2.128 144 Y HA -0.190 4.360 4.550 0.001 0.000 0.284 144 Y C 2.015 177.811 175.900 -0.173 0.000 1.154 144 Y CA 1.962 59.975 58.100 -0.146 0.000 1.149 144 Y CB -0.280 38.074 38.460 -0.177 0.000 0.976 144 Y HN 0.226 nan 8.280 nan 0.000 0.505 145 L N -0.340 120.816 121.223 -0.111 0.000 2.056 145 L HA -0.172 4.169 4.340 0.001 0.000 0.207 145 L C 2.435 179.195 176.870 -0.184 0.000 1.078 145 L CA 1.654 56.365 54.840 -0.215 0.000 0.749 145 L CB -0.605 41.330 42.059 -0.206 0.000 0.901 145 L HN 0.163 nan 8.230 nan 0.000 0.433 146 E N 0.827 120.949 120.200 -0.130 0.000 2.110 146 E HA -0.204 4.147 4.350 0.001 0.000 0.193 146 E C 2.087 178.608 176.600 -0.131 0.000 0.988 146 E CA 1.622 57.958 56.400 -0.106 0.000 0.804 146 E CB -0.087 29.570 29.700 -0.072 0.000 0.745 146 E HN 0.364 nan 8.360 nan 0.000 0.458 147 A N 0.532 123.252 122.820 -0.166 0.000 1.898 147 A HA 0.081 4.401 4.320 0.001 0.000 0.216 147 A C 2.361 179.809 177.584 -0.226 0.000 1.181 147 A CA 1.753 53.680 52.037 -0.183 0.000 0.620 147 A CB -0.775 18.104 19.000 -0.202 0.000 0.819 147 A HN 0.357 nan 8.150 nan 0.000 0.442 148 A N -0.694 121.937 122.820 -0.314 0.000 2.167 148 A HA 0.020 4.341 4.320 0.001 0.000 0.214 148 A C 2.036 179.496 177.584 -0.206 0.000 1.151 148 A CA 1.093 52.947 52.037 -0.306 0.000 0.735 148 A CB -0.485 18.259 19.000 -0.427 0.000 0.802 148 A HN 0.549 nan 8.150 nan 0.000 0.467 149 R N 0.441 120.837 120.500 -0.174 0.000 2.115 149 R HA -0.221 4.120 4.340 0.001 0.000 0.239 149 R C 1.862 178.085 176.300 -0.128 0.000 1.133 149 R CA 2.316 58.335 56.100 -0.135 0.000 0.935 149 R CB -0.246 29.990 30.300 -0.106 0.000 0.853 149 R HN 0.512 nan 8.270 nan 0.000 0.433 150 K N -0.160 120.170 120.400 -0.116 0.000 2.217 150 K HA -0.113 4.207 4.320 0.001 0.000 0.202 150 K C 2.040 178.575 176.600 -0.108 0.000 1.051 150 K CA 1.420 57.645 56.287 -0.103 0.000 0.952 150 K CB 0.013 32.462 32.500 -0.084 0.000 0.736 150 K HN 0.373 nan 8.250 nan 0.000 0.453 151 E N 0.698 120.828 120.200 -0.115 0.000 2.051 151 E HA -0.150 4.201 4.350 0.001 0.000 0.192 151 E C 1.918 178.455 176.600 -0.105 0.000 0.991 151 E CA 0.814 57.151 56.400 -0.104 0.000 0.799 151 E CB 0.061 29.692 29.700 -0.115 0.000 0.748 151 E HN 0.127 nan 8.360 nan 0.000 0.449 152 L N 0.527 121.673 121.223 -0.129 0.000 2.093 152 L HA -0.123 4.217 4.340 0.001 0.000 0.208 152 L C 2.486 179.241 176.870 -0.191 0.000 1.085 152 L CA 0.891 55.641 54.840 -0.150 0.000 0.755 152 L CB -0.812 41.138 42.059 -0.182 0.000 0.904 152 L HN 0.238 nan 8.230 nan 0.000 0.435 153 L N 0.242 121.344 121.223 -0.200 0.000 2.191 153 L HA -0.166 4.174 4.340 0.001 0.000 0.212 153 L C 2.664 179.427 176.870 -0.179 0.000 1.103 153 L CA 1.514 56.208 54.840 -0.244 0.000 0.769 153 L CB -0.489 41.452 42.059 -0.197 0.000 0.908 153 L HN 0.140 nan 8.230 nan 0.000 0.438 154 R N -0.515 119.911 120.500 -0.125 0.000 2.152 154 R HA -0.102 4.239 4.340 0.001 0.000 0.232 154 R C 1.574 177.829 176.300 -0.076 0.000 1.117 154 R CA 1.353 57.401 56.100 -0.087 0.000 0.981 154 R CB -0.202 30.058 30.300 -0.067 0.000 0.870 154 R HN 0.514 nan 8.270 nan 0.000 0.451 155 E N -0.538 119.611 120.200 -0.086 0.000 2.479 155 E HA 0.089 4.440 4.350 0.001 0.000 0.193 155 E C 0.527 177.082 176.600 -0.075 0.000 1.049 155 E CA 0.263 56.631 56.400 -0.054 0.000 0.870 155 E CB 0.817 30.506 29.700 -0.020 0.000 0.944 155 E HN 0.480 nan 8.360 nan 0.000 0.492 156 G N 1.222 109.939 108.800 -0.139 0.000 2.137 156 G HA2 -0.254 3.707 3.960 0.001 0.000 0.237 156 G HA3 -0.254 3.707 3.960 0.001 0.000 0.237 156 G C 0.114 174.861 174.900 -0.255 0.000 1.002 156 G CA 0.146 45.147 45.100 -0.166 0.000 0.702 156 G HN 0.153 nan 8.290 nan 0.000 0.515 157 V N 0.802 120.512 119.914 -0.340 0.000 2.435 157 V HA 0.588 4.709 4.120 0.001 0.000 0.290 157 V C 0.028 175.838 176.094 -0.473 0.000 1.030 157 V CA -1.001 61.062 62.300 -0.396 0.000 0.881 157 V CB 1.513 33.020 31.823 -0.527 0.000 0.983 157 V HN 0.385 nan 8.190 nan 0.000 0.445 158 H N 4.313 123.259 119.070 -0.206 0.000 2.556 158 H HA 0.563 5.120 4.556 0.001 0.000 0.310 158 H C -0.411 174.831 175.328 -0.144 0.000 1.057 158 H CA -0.439 55.521 56.048 -0.146 0.000 1.264 158 H CB 0.885 30.584 29.762 -0.105 0.000 1.404 158 H HN 0.483 nan 8.280 nan 0.000 0.462 159 L N 3.889 125.099 121.223 -0.023 0.000 2.305 159 L HA 0.386 4.727 4.340 0.001 0.000 0.281 159 L C -0.434 176.452 176.870 0.027 0.000 1.085 159 L CA -0.830 54.018 54.840 0.013 0.000 0.813 159 L CB 0.950 42.999 42.059 -0.017 0.000 1.157 159 L HN 0.357 nan 8.230 nan 0.000 0.436 160 V N 4.853 124.788 119.914 0.035 0.000 2.444 160 V HA 0.330 4.450 4.120 0.001 0.000 0.294 160 V C -0.215 175.867 176.094 -0.021 0.000 1.022 160 V CA -0.566 61.726 62.300 -0.014 0.000 0.850 160 V CB 2.260 34.049 31.823 -0.057 0.000 0.992 160 V HN 0.459 nan 8.190 nan 0.000 0.426 161 L N 6.754 127.956 121.223 -0.034 0.000 2.272 161 L HA 0.625 4.966 4.340 0.001 0.000 0.289 161 L C -0.634 176.179 176.870 -0.095 0.000 1.032 161 L CA -0.012 54.798 54.840 -0.050 0.000 0.810 161 L CB 1.643 43.680 42.059 -0.037 0.000 1.205 161 L HN 0.456 nan 8.230 nan 0.000 0.422 162 V N 6.673 126.490 119.914 -0.161 0.000 2.435 162 V HA 0.503 4.624 4.120 0.001 0.000 0.290 162 V C 0.196 176.261 176.094 -0.049 0.000 1.030 162 V CA -0.710 61.522 62.300 -0.113 0.000 0.881 162 V CB 1.856 33.574 31.823 -0.176 0.000 0.983 162 V HN 0.683 nan 8.190 nan 0.000 0.445 163 R N 4.793 125.217 120.500 -0.126 0.000 2.320 163 R HA 0.629 4.969 4.340 0.001 0.000 0.319 163 R C -1.209 174.939 176.300 -0.254 0.000 0.969 163 R CA -0.447 55.432 56.100 -0.368 0.000 0.857 163 R CB 1.289 31.077 30.300 -0.853 0.000 1.160 163 R HN 0.595 nan 8.270 nan 0.000 0.491 164 L N 4.654 125.864 121.223 -0.022 0.000 2.334 164 L HA 0.586 4.927 4.340 0.001 0.000 0.275 164 L C -1.639 175.372 176.870 0.235 0.000 1.036 164 L CA -1.951 52.982 54.840 0.154 0.000 0.807 164 L CB 1.451 43.632 42.059 0.203 0.000 1.231 164 L HN 0.391 nan 8.230 nan 0.000 0.438 165 P HA 0.218 nan 4.420 nan 0.000 0.302 165 P C -0.900 176.527 177.300 0.211 0.000 1.307 165 P CA -0.560 62.666 63.100 0.211 0.000 0.754 165 P CB 0.565 32.330 31.700 0.108 0.000 1.298 166 A N -0.274 122.674 122.820 0.214 0.000 2.531 166 A HA 0.364 4.685 4.320 0.001 0.000 0.236 166 A C -0.022 177.640 177.584 0.129 0.000 1.062 166 A CA 0.085 52.266 52.037 0.240 0.000 0.760 166 A CB -0.562 18.477 19.000 0.064 0.000 0.995 166 A HN 0.292 nan 8.150 nan 0.000 0.501 167 V N 1.566 121.596 119.914 0.194 0.000 2.656 167 V HA 0.558 4.679 4.120 0.001 0.000 0.307 167 V C 0.527 176.668 176.094 0.079 0.000 1.051 167 V CA -0.313 62.048 62.300 0.102 0.000 0.893 167 V CB 1.694 33.583 31.823 0.109 0.000 0.999 167 V HN 1.222 nan 8.190 nan 0.000 0.426 168 A N 3.678 126.487 122.820 -0.019 0.000 2.655 168 A HA 0.599 4.920 4.320 0.001 0.000 0.297 168 A C 0.583 178.193 177.584 0.044 0.000 1.461 168 A CA 0.479 52.490 52.037 -0.043 0.000 1.146 168 A CB -0.642 18.315 19.000 -0.072 0.000 1.108 168 A HN 1.102 nan 8.150 nan 0.000 0.550 169 T N -1.918 112.725 114.554 0.150 0.000 2.778 169 T HA 0.583 4.934 4.350 0.001 0.000 0.293 169 T C 1.101 175.903 174.700 0.171 0.000 1.144 169 T CA 0.063 62.242 62.100 0.130 0.000 1.010 169 T CB 1.185 70.118 68.868 0.109 0.000 1.325 169 T HN 0.670 nan 8.240 nan 0.000 0.515 170 G N -0.110 108.750 108.800 0.100 0.000 2.625 170 G HA2 -0.002 3.959 3.960 0.001 0.000 0.214 170 G HA3 -0.002 3.959 3.960 0.001 0.000 0.214 170 G C 1.224 176.176 174.900 0.086 0.000 1.132 170 G CA 0.659 45.812 45.100 0.088 0.000 0.782 170 G HN 0.690 nan 8.290 nan 0.000 0.538 171 L N -0.638 120.631 121.223 0.076 0.000 2.079 171 L HA 0.001 4.341 4.340 0.001 0.000 0.210 171 L C 2.074 178.873 176.870 -0.118 0.000 1.081 171 L CA 1.435 56.243 54.840 -0.053 0.000 0.752 171 L CB -0.411 41.563 42.059 -0.143 0.000 0.896 171 L HN 0.398 nan 8.230 nan 0.000 0.433 172 W N -0.843 120.442 121.300 -0.024 0.000 3.077 172 W HA 0.248 4.909 4.660 0.001 0.000 0.245 172 W C 2.260 178.781 176.519 0.003 0.000 1.316 172 W CA 0.497 57.831 57.345 -0.019 0.000 1.537 172 W CB -0.825 28.624 29.460 -0.019 0.000 1.131 172 W HN 0.241 nan 8.180 nan 0.000 0.695 173 A N 2.353 125.272 122.820 0.166 0.000 1.869 173 A HA -0.228 4.093 4.320 0.001 0.000 0.218 173 A C 0.217 177.858 177.584 0.095 0.000 1.203 173 A CA 1.979 54.084 52.037 0.113 0.000 0.638 173 A CB -2.012 17.030 19.000 0.070 0.000 0.831 173 A HN 0.153 nan 8.150 nan 0.000 0.450 174 P HA 0.014 nan 4.420 nan 0.000 0.237 174 P C 0.708 178.060 177.300 0.087 0.000 1.178 174 P CA 0.724 63.861 63.100 0.062 0.000 0.766 174 P CB -0.048 31.676 31.700 0.040 0.000 0.876 175 L N -1.713 119.588 121.223 0.130 0.000 2.640 175 L HA 0.381 4.721 4.340 0.001 0.000 0.230 175 L C 1.369 178.369 176.870 0.217 0.000 1.123 175 L CA 0.503 55.461 54.840 0.198 0.000 0.900 175 L CB -0.411 41.807 42.059 0.264 0.000 1.146 175 L HN 0.059 nan 8.230 nan 0.000 0.484 176 G N -0.061 108.839 108.800 0.166 0.000 2.141 176 G HA2 -0.022 3.939 3.960 0.001 0.000 0.231 176 G HA3 -0.022 3.939 3.960 0.001 0.000 0.231 176 G C 0.532 175.505 174.900 0.122 0.000 0.984 176 G CA -0.085 45.090 45.100 0.125 0.000 0.660 176 G HN 0.833 nan 8.290 nan 0.000 0.525 177 G N -1.405 107.503 108.800 0.180 0.000 2.629 177 G HA2 0.341 4.302 3.960 0.001 0.000 0.686 177 G HA3 0.341 4.302 3.960 0.001 0.000 0.686 177 G C -2.346 172.566 174.900 0.021 0.000 1.232 177 G CA -0.103 45.066 45.100 0.116 0.000 0.803 177 G HN 0.750 nan 8.290 nan 0.000 0.638 178 P HA 0.278 nan 4.420 nan 0.000 0.269 178 P C -1.683 175.215 177.300 -0.670 0.000 1.209 178 P CA -0.702 61.865 63.100 -0.888 0.000 0.776 178 P CB 0.295 31.621 31.700 -0.623 0.000 0.876 179 P HA 0.151 nan 4.420 nan 0.000 0.275 179 P C -0.451 176.675 177.300 -0.289 0.000 1.266 179 P CA -0.415 62.416 63.100 -0.447 0.000 0.793 179 P CB 0.713 32.162 31.700 -0.419 0.000 1.074 180 K N -0.410 119.891 120.400 -0.166 0.000 2.436 180 K HA 0.259 4.580 4.320 0.001 0.000 0.275 180 K C 1.076 177.617 176.600 -0.098 0.000 0.999 180 K CA 0.923 57.143 56.287 -0.112 0.000 0.980 180 K CB -0.584 31.874 32.500 -0.070 0.000 0.919 180 K HN 0.794 nan 8.250 nan 0.000 0.484 181 G N 1.738 110.488 108.800 -0.082 0.000 2.162 181 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 181 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 181 G C 0.112 174.973 174.900 -0.066 0.000 0.976 181 G CA 0.196 45.261 45.100 -0.058 0.000 0.655 181 G HN 0.893 nan 8.290 nan 0.000 0.533 182 A N 0.296 123.046 122.820 -0.117 0.000 2.520 182 A HA 0.602 4.923 4.320 0.001 0.000 0.245 182 A C 1.023 178.567 177.584 -0.066 0.000 1.072 182 A CA 0.072 52.038 52.037 -0.119 0.000 0.761 182 A CB 0.215 19.069 19.000 -0.242 0.000 1.004 182 A HN 0.920 nan 8.150 nan 0.000 0.499 183 L N 2.179 123.386 121.223 -0.027 0.000 2.482 183 L HA 0.172 4.513 4.340 0.001 0.000 0.273 183 L C 1.265 178.120 176.870 -0.024 0.000 1.228 183 L CA -0.151 54.679 54.840 -0.016 0.000 0.827 183 L CB 0.386 42.450 42.059 0.007 0.000 1.099 183 L HN 0.896 nan 8.230 nan 0.000 0.494 184 S N 1.049 116.732 115.700 -0.028 0.000 2.565 184 S HA 0.221 4.692 4.470 0.001 0.000 0.276 184 S C -1.591 172.985 174.600 -0.039 0.000 1.326 184 S CA -1.190 56.990 58.200 -0.034 0.000 1.045 184 S CB 1.114 64.292 63.200 -0.036 0.000 0.918 184 S HN 0.488 nan 8.310 nan 0.000 0.505 185 P HA -0.129 nan 4.420 nan 0.000 0.218 185 P C 0.844 178.073 177.300 -0.118 0.000 1.148 185 P CA 1.248 64.309 63.100 -0.065 0.000 0.822 185 P CB 0.069 31.739 31.700 -0.050 0.000 0.784 186 E N 0.136 120.276 120.200 -0.100 0.000 2.077 186 E HA -0.199 4.152 4.350 0.001 0.000 0.193 186 E C 2.120 178.646 176.600 -0.122 0.000 0.989 186 E CA 1.225 57.552 56.400 -0.121 0.000 0.800 186 E CB -0.713 28.939 29.700 -0.079 0.000 0.746 186 E HN 0.274 nan 8.360 nan 0.000 0.452 187 E N 0.341 120.492 120.200 -0.082 0.000 2.072 187 E HA -0.082 4.269 4.350 0.001 0.000 0.191 187 E C 1.846 178.410 176.600 -0.060 0.000 0.985 187 E CA 1.277 57.642 56.400 -0.059 0.000 0.801 187 E CB -0.307 29.373 29.700 -0.033 0.000 0.750 187 E HN 0.224 nan 8.360 nan 0.000 0.452 188 A N 0.783 123.564 122.820 -0.064 0.000 1.902 188 A HA -0.054 4.266 4.320 0.001 0.000 0.217 188 A C 2.440 179.966 177.584 -0.097 0.000 1.181 188 A CA 2.066 54.084 52.037 -0.032 0.000 0.623 188 A CB -1.041 17.956 19.000 -0.006 0.000 0.818 188 A HN 0.379 nan 8.150 nan 0.000 0.443 189 A N -0.365 122.262 122.820 -0.321 0.000 1.933 189 A HA -0.159 4.161 4.320 0.001 0.000 0.218 189 A C 2.255 179.646 177.584 -0.320 0.000 1.175 189 A CA 1.723 53.323 52.037 -0.728 0.000 0.628 189 A CB -0.503 17.824 19.000 -1.122 0.000 0.814 189 A HN 0.569 nan 8.150 nan 0.000 0.444 190 R N -0.021 120.369 120.500 -0.183 0.000 2.073 190 R HA -0.142 4.199 4.340 0.001 0.000 0.234 190 R C 2.059 178.352 176.300 -0.012 0.000 1.134 190 R CA 1.859 57.912 56.100 -0.079 0.000 0.952 190 R CB -0.258 30.004 30.300 -0.063 0.000 0.850 190 R HN 0.500 nan 8.270 nan 0.000 0.433 191 K N -0.142 120.260 120.400 0.003 0.000 2.097 191 K HA -0.087 4.234 4.320 0.001 0.000 0.206 191 K C 2.054 178.709 176.600 0.091 0.000 1.049 191 K CA 1.472 57.788 56.287 0.048 0.000 0.933 191 K CB -0.018 32.514 32.500 0.054 0.000 0.717 191 K HN 0.058 nan 8.250 nan 0.000 0.442 192 V N 2.035 122.027 119.914 0.130 0.000 2.261 192 V HA -0.241 3.880 4.120 0.001 0.000 0.246 192 V C 2.264 178.477 176.094 0.197 0.000 1.047 192 V CA 1.599 64.028 62.300 0.215 0.000 1.015 192 V CB -0.429 31.658 31.823 0.439 0.000 0.642 192 V HN 0.281 nan 8.190 nan 0.000 0.446 193 L N -0.206 121.139 121.223 0.205 0.000 2.127 193 L HA -0.244 4.096 4.340 0.001 0.000 0.211 193 L C 2.565 179.519 176.870 0.141 0.000 1.089 193 L CA 1.963 56.909 54.840 0.177 0.000 0.757 193 L CB -0.516 41.626 42.059 0.139 0.000 0.899 193 L HN 0.462 nan 8.230 nan 0.000 0.434 194 E N 0.115 120.383 120.200 0.114 0.000 2.072 194 E HA -0.152 4.198 4.350 0.001 0.000 0.190 194 E C 2.203 178.895 176.600 0.152 0.000 0.982 194 E CA 0.947 57.426 56.400 0.131 0.000 0.803 194 E CB -0.124 29.628 29.700 0.087 0.000 0.755 194 E HN 0.435 nan 8.360 nan 0.000 0.453 195 G N 0.932 109.801 108.800 0.115 0.000 2.450 195 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 195 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 195 G C 1.492 176.437 174.900 0.076 0.000 1.130 195 G CA 0.579 45.731 45.100 0.087 0.000 0.760 195 G HN 0.182 nan 8.290 nan 0.000 0.557 196 L N -0.977 120.306 121.223 0.099 0.000 2.068 196 L HA 0.219 4.559 4.340 0.001 0.000 0.204 196 L C 1.830 178.763 176.870 0.105 0.000 1.076 196 L CA -0.380 54.504 54.840 0.074 0.000 0.753 196 L CB -0.509 41.596 42.059 0.077 0.000 0.910 196 L HN 0.201 nan 8.230 nan 0.000 0.439 201 V N 3.939 123.770 119.914 -0.138 0.000 2.555 201 V HA 0.733 4.854 4.120 0.001 0.000 0.302 201 V C -1.645 174.413 176.094 -0.060 0.000 1.038 201 V CA -1.382 60.864 62.300 -0.092 0.000 0.887 201 V CB 1.837 33.612 31.823 -0.081 0.000 0.991 201 V HN 0.886 nan 8.190 nan 0.000 0.434 202 P HA 0.155 nan 4.420 nan 0.000 0.264 202 P C 0.350 177.636 177.300 -0.023 0.000 1.193 202 P CA -0.039 63.044 63.100 -0.030 0.000 0.763 202 P CB 1.280 32.967 31.700 -0.023 0.000 0.810 203 A N 3.307 126.116 122.820 -0.019 0.000 1.975 203 A HA 0.078 4.399 4.320 0.001 0.000 0.215 203 A C 0.824 178.404 177.584 -0.007 0.000 1.170 203 A CA 0.661 52.691 52.037 -0.011 0.000 0.656 203 A CB -0.254 18.740 19.000 -0.010 0.000 0.821 203 A HN 0.530 nan 8.150 nan 0.000 0.449 204 L N -0.069 121.150 121.223 -0.008 0.000 2.409 204 L HA 0.591 4.932 4.340 0.001 0.000 0.272 204 L C -1.402 175.465 176.870 -0.005 0.000 0.980 204 L CA -0.336 54.501 54.840 -0.005 0.000 0.826 204 L CB 1.688 43.744 42.059 -0.004 0.000 1.268 204 L HN 0.159 nan 8.230 nan 0.000 0.407 205 L N 5.184 126.405 121.223 -0.004 0.000 2.316 205 L HA 0.501 4.841 4.340 0.001 0.000 0.280 205 L C -0.427 176.442 176.870 -0.002 0.000 1.006 205 L CA -0.401 54.437 54.840 -0.003 0.000 0.836 205 L CB 1.506 43.563 42.059 -0.002 0.000 1.221 205 L HN 0.607 nan 8.230 nan 0.000 0.418 206 E N 3.377 123.576 120.200 -0.002 0.000 2.063 206 E HA 0.327 4.677 4.350 0.001 0.000 0.265 206 E C -0.472 176.128 176.600 -0.001 0.000 0.919 206 E CA -0.449 55.950 56.400 -0.001 0.000 0.756 206 E CB 2.141 31.840 29.700 -0.002 0.000 1.120 206 E HN 0.281 nan 8.360 nan 0.000 0.414 207 V N 0.000 119.914 119.914 -0.000 0.000 2.409 207 V HA 0.000 4.121 4.120 0.001 0.000 0.244 207 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 207 V CB 0.000 31.823 31.823 0.001 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556