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 2awn_1_C DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTX XXXXXXVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LXXXXXXXXX XXXXXXXXXX XXXXGVGMVF QSYALYPHLS VAENMSFGLK DATA SEQUENCE LAGAKKEVIN QRVNQVAEVL QLAHLLDRKP KALSGGQRQR VAIGRTLVAE DATA SEQUENCE PSVFLLDEPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV ASAS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.628 177.584 0.073 0.000 1.274 2 A CA 0.000 52.074 52.037 0.062 0.000 0.836 2 A CB 0.000 19.041 19.000 0.069 0.000 0.831 3 S N -1.460 114.288 115.700 0.080 0.000 3.159 3 S HA 0.135 4.605 4.470 0.000 0.000 0.833 3 S C -0.560 174.078 174.600 0.062 0.000 0.614 3 S CA -0.211 58.042 58.200 0.088 0.000 1.529 3 S CB -2.147 61.126 63.200 0.123 0.000 1.037 3 S HN 2.032 nan 8.310 nan 0.000 0.862 4 V N 4.526 124.472 119.914 0.052 0.000 2.904 4 V HA 0.736 4.856 4.120 0.000 0.000 0.305 4 V C 0.766 176.887 176.094 0.045 0.000 1.067 4 V CA -0.292 62.033 62.300 0.042 0.000 1.044 4 V CB 1.651 33.496 31.823 0.037 0.000 1.050 4 V HN 0.970 nan 8.190 nan 0.000 0.475 5 Q N 1.721 121.546 119.800 0.042 0.000 2.534 5 Q HA 0.719 5.059 4.340 0.000 0.000 0.290 5 Q C -1.779 174.244 176.000 0.039 0.000 0.991 5 Q CA -0.776 55.050 55.803 0.037 0.000 0.783 5 Q CB 2.970 31.727 28.738 0.031 0.000 1.470 5 Q HN 0.522 nan 8.270 nan 0.000 0.406 6 L N 0.741 121.984 121.223 0.034 0.000 2.393 6 L HA 0.425 4.765 4.340 0.000 0.000 0.260 6 L C -0.072 176.810 176.870 0.019 0.000 1.002 6 L CA -0.603 54.256 54.840 0.030 0.000 0.818 6 L CB 2.130 44.212 42.059 0.039 0.000 1.369 6 L HN 0.618 nan 8.230 nan 0.000 0.412 7 Q N 0.594 120.404 119.800 0.016 0.000 2.586 7 Q HA 0.306 4.646 4.340 0.000 0.000 0.243 7 Q C -0.577 175.428 176.000 0.008 0.000 0.846 7 Q CA 0.513 56.323 55.803 0.012 0.000 0.959 7 Q CB 0.922 29.667 28.738 0.012 0.000 1.227 7 Q HN 0.620 nan 8.270 nan 0.000 0.611 8 N N -0.588 118.117 118.700 0.008 0.000 2.537 8 N HA 0.462 5.202 4.740 0.000 0.000 0.281 8 N C -1.714 173.800 175.510 0.006 0.000 1.097 8 N CA -0.138 52.914 53.050 0.004 0.000 0.964 8 N CB 2.786 41.275 38.487 0.003 0.000 1.588 8 N HN -0.221 nan 8.380 nan 0.000 0.511 9 V N 0.932 120.848 119.914 0.005 0.000 2.808 9 V HA 0.713 4.834 4.120 0.000 0.000 0.308 9 V C -0.393 175.702 176.094 0.002 0.000 1.099 9 V CA -0.431 61.874 62.300 0.007 0.000 0.920 9 V CB 2.129 33.962 31.823 0.017 0.000 1.014 9 V HN 0.726 nan 8.190 nan 0.000 0.425 19 S N 0.714 116.407 115.700 -0.012 0.000 2.570 19 S HA 0.930 5.400 4.470 0.000 0.000 0.286 19 S C -0.568 174.021 174.600 -0.018 0.000 1.099 19 S CA 0.500 58.692 58.200 -0.012 0.000 0.913 19 S CB 2.096 65.297 63.200 0.001 0.000 1.085 19 S HN 1.579 nan 8.310 nan 0.000 0.480 20 K N 1.860 122.246 120.400 -0.024 0.000 2.656 20 K HA 0.510 4.830 4.320 0.000 0.000 0.253 20 K C -0.534 176.051 176.600 -0.024 0.000 1.002 20 K CA -0.200 56.072 56.287 -0.025 0.000 0.880 20 K CB 0.812 33.291 32.500 -0.035 0.000 1.232 20 K HN 0.900 nan 8.250 nan 0.000 0.456 21 D N 2.107 122.497 120.400 -0.016 0.000 2.894 21 D HA -0.153 4.487 4.640 0.000 0.000 0.216 21 D C -0.249 176.041 176.300 -0.017 0.000 1.245 21 D CA 0.537 54.529 54.000 -0.014 0.000 0.728 21 D CB -0.811 39.981 40.800 -0.014 0.000 0.924 21 D HN 0.541 nan 8.370 nan 0.000 0.395 22 I N 1.184 121.747 120.570 -0.013 0.000 2.325 22 I HA 0.265 4.435 4.170 0.000 0.000 0.291 22 I C 1.213 177.323 176.117 -0.010 0.000 1.019 22 I CA -0.112 61.178 61.300 -0.018 0.000 1.302 22 I CB 0.209 38.203 38.000 -0.009 0.000 1.401 22 I HN 0.408 nan 8.210 nan 0.000 0.485 23 N N 6.000 124.688 118.700 -0.020 0.000 2.573 23 N HA 0.750 5.490 4.740 0.000 0.000 0.262 23 N C -0.580 174.917 175.510 -0.020 0.000 1.029 23 N CA -0.256 52.787 53.050 -0.011 0.000 0.882 23 N CB 1.496 39.978 38.487 -0.007 0.000 1.204 23 N HN 0.597 nan 8.380 nan 0.000 0.519 24 L N -0.443 120.773 121.223 -0.011 0.000 2.256 24 L HA 1.008 5.349 4.340 0.000 0.000 0.261 24 L C -0.247 176.616 176.870 -0.012 0.000 1.022 24 L CA -0.858 53.970 54.840 -0.019 0.000 0.828 24 L CB 1.735 43.788 42.059 -0.011 0.000 1.374 24 L HN 0.751 nan 8.230 nan 0.000 0.436 25 D N 0.108 120.483 120.400 -0.043 0.000 2.411 25 D HA 0.449 5.090 4.640 0.000 0.000 0.239 25 D C -1.228 174.934 176.300 -0.229 0.000 1.307 25 D CA -0.175 53.765 54.000 -0.100 0.000 0.930 25 D CB 0.371 41.111 40.800 -0.101 0.000 1.395 25 D HN 0.430 nan 8.370 nan 0.000 0.536 26 I N 3.570 124.074 120.570 -0.111 0.000 2.371 26 I HA 0.226 4.396 4.170 0.000 0.000 0.290 26 I C 0.811 176.871 176.117 -0.095 0.000 1.028 26 I CA -0.349 60.900 61.300 -0.084 0.000 1.345 26 I CB 0.479 38.521 38.000 0.070 0.000 1.407 26 I HN 0.428 nan 8.210 nan 0.000 0.501 27 H N 3.720 122.848 119.070 0.097 0.000 2.508 27 H HA 0.333 4.889 4.556 0.000 0.000 0.358 27 H C 0.523 175.904 175.328 0.089 0.000 1.212 27 H CA -0.328 55.770 56.048 0.083 0.000 1.356 27 H CB 0.667 30.477 29.762 0.079 0.000 1.525 27 H HN 0.683 nan 8.280 nan 0.000 0.578 28 E N -0.113 120.218 120.200 0.217 0.000 2.316 28 E HA 0.403 4.753 4.350 0.000 0.000 0.275 28 E C 1.190 177.880 176.600 0.149 0.000 1.029 28 E CA -0.207 56.283 56.400 0.150 0.000 0.871 28 E CB 0.006 29.772 29.700 0.110 0.000 1.022 28 E HN 0.828 nan 8.360 nan 0.000 0.418 29 G N 1.732 110.623 108.800 0.153 0.000 2.195 29 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 29 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 29 G C 0.295 175.347 174.900 0.253 0.000 0.984 29 G CA 0.302 45.498 45.100 0.161 0.000 0.633 29 G HN 0.664 nan 8.290 nan 0.000 0.525 30 E N -0.541 119.806 120.200 0.245 0.000 2.248 30 E HA 0.571 4.921 4.350 0.000 0.000 0.272 30 E C -1.055 175.671 176.600 0.210 0.000 1.008 30 E CA -0.988 55.571 56.400 0.264 0.000 0.856 30 E CB 1.319 31.155 29.700 0.227 0.000 1.120 30 E HN 0.066 nan 8.360 nan 0.000 0.397 31 F N 2.959 122.859 119.950 -0.084 0.000 2.350 31 F HA 0.247 4.774 4.527 0.000 0.000 0.365 31 F C -0.851 174.912 175.800 -0.061 0.000 1.122 31 F CA -0.895 56.949 58.000 -0.259 0.000 1.139 31 F CB 0.417 39.004 39.000 -0.689 0.000 1.220 31 F HN 0.049 nan 8.300 nan 0.000 0.499 32 V N 6.725 126.884 119.914 0.408 0.000 2.435 32 V HA 0.487 4.608 4.120 0.000 0.000 0.290 32 V C -0.402 175.992 176.094 0.500 0.000 1.030 32 V CA -0.792 61.741 62.300 0.389 0.000 0.881 32 V CB 1.681 33.713 31.823 0.348 0.000 0.983 32 V HN 0.439 nan 8.190 nan 0.000 0.445 33 V N 5.096 125.288 119.914 0.464 0.000 2.513 33 V HA 0.504 4.625 4.120 0.000 0.000 0.299 33 V C -0.534 175.942 176.094 0.637 0.000 1.035 33 V CA -0.527 62.077 62.300 0.507 0.000 0.889 33 V CB 1.789 33.791 31.823 0.300 0.000 0.988 33 V HN 0.677 nan 8.190 nan 0.000 0.440 34 F N 4.133 124.208 119.950 0.207 0.000 2.404 34 F HA 0.651 5.178 4.527 0.000 0.000 0.354 34 F C 0.189 176.087 175.800 0.163 0.000 1.122 34 F CA -0.986 57.101 58.000 0.144 0.000 1.080 34 F CB 1.912 40.972 39.000 0.101 0.000 1.131 34 F HN 0.405 nan 8.300 nan 0.000 0.471 35 V N 0.983 121.059 119.914 0.270 0.000 2.919 35 V HA 1.089 5.210 4.120 0.000 0.000 0.316 35 V C -0.306 175.822 176.094 0.058 0.000 1.077 35 V CA -0.735 61.724 62.300 0.266 0.000 0.977 35 V CB 1.382 33.458 31.823 0.420 0.000 1.039 35 V HN 0.934 nan 8.190 nan 0.000 0.441 36 G N 1.618 110.470 108.800 0.088 0.000 2.361 36 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 36 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 36 G C -3.547 171.467 174.900 0.189 0.000 1.544 36 G CA -0.504 44.548 45.100 -0.081 0.000 0.860 36 G HN 0.756 nan 8.290 nan 0.000 0.610 37 P HA 0.282 nan 4.420 nan 0.000 0.272 37 P C 0.504 177.931 177.300 0.212 0.000 1.223 37 P CA 0.038 63.312 63.100 0.290 0.000 0.784 37 P CB 1.367 33.235 31.700 0.279 0.000 0.923 38 S N 1.279 117.116 115.700 0.229 0.000 2.673 38 S HA 0.232 4.702 4.470 0.000 0.000 0.308 38 S C 1.433 176.101 174.600 0.113 0.000 1.246 38 S CA 1.177 59.488 58.200 0.186 0.000 1.077 38 S CB -1.726 61.595 63.200 0.202 0.000 0.814 38 S HN 0.902 nan 8.310 nan 0.000 0.503 39 G N 2.700 111.549 108.800 0.082 0.000 2.176 39 G HA2 -0.286 3.675 3.960 0.000 0.000 0.232 39 G HA3 -0.286 3.675 3.960 0.000 0.000 0.232 39 G C 0.887 175.805 174.900 0.031 0.000 0.986 39 G CA 0.258 45.387 45.100 0.049 0.000 0.643 39 G HN 1.683 nan 8.290 nan 0.000 0.522 40 C N 0.299 119.622 119.300 0.038 0.000 2.573 40 C HA 0.588 5.048 4.460 0.000 0.000 0.273 40 C C 2.063 177.054 174.990 0.002 0.000 1.346 40 C CA 0.260 59.279 59.018 0.002 0.000 1.702 40 C CB -1.130 26.611 27.740 0.002 0.000 1.751 40 C HN 2.363 nan 8.230 nan 0.000 0.583 41 G N 1.248 110.061 108.800 0.020 0.000 2.204 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 41 G C 0.630 175.560 174.900 0.050 0.000 1.062 41 G CA 0.457 45.571 45.100 0.024 0.000 0.798 41 G HN 0.639 nan 8.290 nan 0.000 0.496 42 K N -0.088 120.351 120.400 0.064 0.000 2.021 42 K HA 0.060 4.380 4.320 0.000 0.000 0.205 42 K C 2.522 179.164 176.600 0.069 0.000 1.047 42 K CA 1.444 57.792 56.287 0.100 0.000 0.943 42 K CB -0.146 32.417 32.500 0.104 0.000 0.725 42 K HN 0.276 nan 8.250 nan 0.000 0.439 43 S N 0.665 116.383 115.700 0.030 0.000 2.489 43 S HA -0.039 4.431 4.470 0.000 0.000 0.228 43 S C 1.416 176.021 174.600 0.008 0.000 0.995 43 S CA 0.957 59.159 58.200 0.003 0.000 0.934 43 S CB 0.022 63.215 63.200 -0.013 0.000 0.771 43 S HN 0.286 nan 8.310 nan 0.000 0.522 44 T N 1.670 116.237 114.554 0.021 0.000 3.215 44 T HA 0.261 4.612 4.350 0.000 0.000 0.254 44 T C 1.167 175.884 174.700 0.029 0.000 1.149 44 T CA 0.301 62.412 62.100 0.018 0.000 1.042 44 T CB -0.029 68.849 68.868 0.016 0.000 0.966 44 T HN 0.285 nan 8.240 nan 0.000 0.534 45 L N -0.940 120.310 121.223 0.045 0.000 2.758 45 L HA 0.410 4.750 4.340 0.000 0.000 0.234 45 L C 1.752 178.645 176.870 0.037 0.000 1.049 45 L CA 0.207 55.088 54.840 0.069 0.000 0.908 45 L CB 0.144 42.293 42.059 0.150 0.000 1.362 45 L HN 0.137 nan 8.230 nan 0.000 0.499 46 L N 0.236 121.458 121.223 -0.001 0.000 2.093 46 L HA -0.108 4.232 4.340 0.000 0.000 0.208 46 L C 1.888 178.732 176.870 -0.044 0.000 1.085 46 L CA 1.116 55.920 54.840 -0.061 0.000 0.755 46 L CB -0.252 41.751 42.059 -0.094 0.000 0.904 46 L HN 0.229 nan 8.230 nan 0.000 0.435 47 R N -0.659 119.826 120.500 -0.026 0.000 2.340 47 R HA -0.040 4.300 4.340 0.000 0.000 0.215 47 R C 1.528 177.820 176.300 -0.014 0.000 1.017 47 R CA 0.295 56.381 56.100 -0.023 0.000 1.111 47 R CB 0.066 30.355 30.300 -0.017 0.000 1.049 47 R HN 0.441 nan 8.270 nan 0.000 0.490 48 M N -0.467 119.128 119.600 -0.008 0.000 2.669 48 M HA 0.141 4.621 4.480 0.000 0.000 0.248 48 M C 1.100 177.397 176.300 -0.004 0.000 1.382 48 M CA 0.726 56.026 55.300 -0.000 0.000 1.158 48 M CB 0.669 33.278 32.600 0.015 0.000 1.371 48 M HN 0.033 nan 8.290 nan 0.000 0.540 49 I N 0.742 121.306 120.570 -0.010 0.000 3.176 49 I HA 0.001 4.171 4.170 0.000 0.000 0.275 49 I C 1.615 177.714 176.117 -0.030 0.000 1.298 49 I CA 0.704 61.994 61.300 -0.017 0.000 1.445 49 I CB -0.371 37.610 38.000 -0.032 0.000 1.075 49 I HN 0.326 nan 8.210 nan 0.000 0.482 50 A N 0.546 123.347 122.820 -0.032 0.000 2.508 50 A HA 0.542 4.862 4.320 0.000 0.000 0.250 50 A C 1.479 179.047 177.584 -0.027 0.000 1.208 50 A CA 0.330 52.345 52.037 -0.037 0.000 0.960 50 A CB 0.024 18.996 19.000 -0.045 0.000 1.099 50 A HN 0.427 nan 8.150 nan 0.000 0.542 51 G N -0.159 108.629 108.800 -0.019 0.000 2.298 51 G HA2 -0.138 3.822 3.960 0.000 0.000 0.287 51 G HA3 -0.138 3.822 3.960 0.000 0.000 0.287 51 G C -0.320 174.572 174.900 -0.013 0.000 1.075 51 G CA 0.635 45.727 45.100 -0.014 0.000 0.960 51 G HN 0.398 nan 8.290 nan 0.000 0.502 77 V N -1.332 118.514 119.914 -0.113 0.000 2.531 77 V HA 0.981 5.102 4.120 0.000 0.000 0.301 77 V C 0.370 176.363 176.094 -0.168 0.000 1.034 77 V CA -0.378 61.830 62.300 -0.152 0.000 0.865 77 V CB 1.519 33.276 31.823 -0.110 0.000 0.995 77 V HN 0.618 nan 8.190 nan 0.000 0.424 78 G N 4.161 112.807 108.800 -0.257 0.000 2.389 78 G HA2 0.676 4.637 3.960 0.000 0.000 0.317 78 G HA3 0.676 4.637 3.960 0.000 0.000 0.317 78 G C -0.900 173.910 174.900 -0.149 0.000 1.137 78 G CA -0.808 44.165 45.100 -0.212 0.000 0.870 78 G HN 1.022 nan 8.290 nan 0.000 0.496 79 M N 1.746 121.297 119.600 -0.081 0.000 2.518 79 M HA 0.513 4.993 4.480 0.000 0.000 0.300 79 M C -1.223 175.065 176.300 -0.020 0.000 1.175 79 M CA -0.785 54.486 55.300 -0.049 0.000 0.890 79 M CB 2.461 35.028 32.600 -0.056 0.000 1.710 79 M HN 0.193 nan 8.290 nan 0.000 0.453 80 V N 5.422 125.328 119.914 -0.013 0.000 2.294 80 V HA 0.249 4.369 4.120 0.000 0.000 0.258 80 V C 1.252 177.322 176.094 -0.040 0.000 1.080 80 V CA 0.195 62.489 62.300 -0.009 0.000 1.128 80 V CB -0.801 31.032 31.823 0.016 0.000 1.323 80 V HN 0.950 nan 8.190 nan 0.000 0.498 81 F N 0.368 120.292 119.950 -0.043 0.000 2.120 81 F HA 0.087 4.614 4.527 0.000 0.000 0.300 81 F C 1.160 176.926 175.800 -0.058 0.000 1.095 81 F CA 2.013 59.980 58.000 -0.054 0.000 1.249 81 F CB -0.458 38.516 39.000 -0.044 0.000 0.995 81 F HN 0.623 nan 8.300 nan 0.000 0.480 82 Q N -1.199 118.569 119.800 -0.052 0.000 2.544 82 Q HA 0.622 4.962 4.340 0.000 0.000 0.291 82 Q C 0.674 176.644 176.000 -0.049 0.000 1.068 82 Q CA 0.142 55.911 55.803 -0.055 0.000 0.785 82 Q CB 1.035 29.734 28.738 -0.065 0.000 1.481 82 Q HN 1.063 nan 8.270 nan 0.000 0.430 83 S N -2.390 113.282 115.700 -0.046 0.000 2.877 83 S HA 0.167 4.637 4.470 0.000 0.000 0.230 83 S C 2.001 176.573 174.600 -0.046 0.000 0.999 83 S CA 1.369 59.548 58.200 -0.035 0.000 0.866 83 S CB -0.994 62.193 63.200 -0.021 0.000 0.819 83 S HN 1.783 nan 8.310 nan 0.000 0.607 84 Y N 1.830 122.103 120.300 -0.045 0.000 2.632 84 Y HA 0.609 5.159 4.550 0.000 0.000 0.301 84 Y C 2.454 178.307 175.900 -0.079 0.000 1.172 84 Y CA 0.443 58.513 58.100 -0.050 0.000 1.328 84 Y CB -1.536 36.903 38.460 -0.035 0.000 1.016 84 Y HN 0.739 nan 8.280 nan 0.000 0.529 85 A N 0.177 122.937 122.820 -0.101 0.000 2.037 85 A HA 0.229 4.549 4.320 0.000 0.000 0.200 85 A C 1.728 179.167 177.584 -0.242 0.000 1.230 85 A CA 1.229 53.167 52.037 -0.164 0.000 0.695 85 A CB -1.063 17.838 19.000 -0.165 0.000 0.883 85 A HN 1.136 nan 8.150 nan 0.000 0.502 86 L N -4.394 116.655 121.223 -0.291 0.000 7.213 86 L HA -0.284 4.056 4.340 0.000 0.000 0.061 86 L C -0.487 176.020 176.870 -0.604 0.000 1.387 86 L CA 1.320 55.970 54.840 -0.317 0.000 1.628 86 L CB -1.111 40.869 42.059 -0.132 0.000 2.745 86 L HN 0.675 nan 8.230 nan 0.000 1.105 87 Y N -1.171 119.038 120.300 -0.152 0.000 2.362 87 Y HA 0.263 4.814 4.550 0.000 0.000 0.326 87 Y C -1.857 173.912 175.900 -0.219 0.000 1.083 87 Y CA -1.398 56.572 58.100 -0.216 0.000 1.073 87 Y CB 1.422 39.616 38.460 -0.443 0.000 1.211 87 Y HN 0.187 nan 8.280 nan 0.000 0.433 88 P HA -0.228 nan 4.420 nan 0.000 0.215 88 P C 1.431 178.750 177.300 0.033 0.000 1.157 88 P CA 2.126 65.255 63.100 0.048 0.000 0.868 88 P CB 0.127 31.889 31.700 0.104 0.000 0.788 89 H N -1.873 117.202 119.070 0.008 0.000 2.462 89 H HA 0.054 4.611 4.556 0.000 0.000 0.292 89 H C 0.793 176.097 175.328 -0.039 0.000 1.049 89 H CA 0.352 56.389 56.048 -0.020 0.000 1.334 89 H CB -1.047 28.696 29.762 -0.032 0.000 1.404 89 H HN 0.059 nan 8.280 nan 0.000 0.544 90 L N 2.452 123.341 121.223 -0.557 0.000 2.453 90 L HA 0.135 4.475 4.340 0.000 0.000 0.261 90 L C 0.959 177.724 176.870 -0.175 0.000 1.179 90 L CA 0.013 54.627 54.840 -0.377 0.000 0.813 90 L CB 1.467 43.207 42.059 -0.531 0.000 1.110 90 L HN 0.437 nan 8.230 nan 0.000 0.466 91 S N 0.249 115.880 115.700 -0.115 0.000 2.738 91 S HA 0.405 4.875 4.470 0.000 0.000 0.284 91 S C 1.158 175.726 174.600 -0.053 0.000 1.146 91 S CA -0.557 57.604 58.200 -0.066 0.000 0.997 91 S CB 0.996 64.171 63.200 -0.042 0.000 1.081 91 S HN 0.281 nan 8.310 nan 0.000 0.553 92 V N 1.493 121.385 119.914 -0.038 0.000 2.255 92 V HA -0.191 3.930 4.120 0.000 0.000 0.247 92 V C 3.068 179.156 176.094 -0.010 0.000 1.051 92 V CA 2.570 64.855 62.300 -0.027 0.000 1.018 92 V CB -1.858 29.943 31.823 -0.037 0.000 0.641 92 V HN 0.995 nan 8.190 nan 0.000 0.445 93 A N -0.382 122.432 122.820 -0.010 0.000 1.865 93 A HA -0.295 4.025 4.320 0.000 0.000 0.217 93 A C 2.168 179.762 177.584 0.016 0.000 1.191 93 A CA 2.218 54.258 52.037 0.006 0.000 0.623 93 A CB -0.603 18.399 19.000 0.004 0.000 0.826 93 A HN 0.647 nan 8.150 nan 0.000 0.444 94 E N -0.349 119.849 120.200 -0.004 0.000 2.077 94 E HA -0.169 4.181 4.350 0.000 0.000 0.193 94 E C 1.970 178.574 176.600 0.006 0.000 0.989 94 E CA 0.999 57.395 56.400 -0.007 0.000 0.800 94 E CB -0.199 29.459 29.700 -0.070 0.000 0.746 94 E HN 0.544 nan 8.360 nan 0.000 0.452 95 N N 0.406 119.096 118.700 -0.017 0.000 2.069 95 N HA -0.140 4.600 4.740 0.000 0.000 0.191 95 N C 1.839 177.423 175.510 0.124 0.000 1.031 95 N CA 1.274 54.350 53.050 0.042 0.000 0.852 95 N CB -0.057 38.446 38.487 0.028 0.000 1.018 95 N HN 0.215 nan 8.380 nan 0.000 0.423 96 M N -0.413 119.237 119.600 0.084 0.000 2.156 96 M HA -0.040 4.441 4.480 0.000 0.000 0.264 96 M C 2.242 178.606 176.300 0.107 0.000 1.067 96 M CA 0.832 56.185 55.300 0.089 0.000 1.131 96 M CB -0.265 32.368 32.600 0.056 0.000 1.368 96 M HN -0.019 nan 8.290 nan 0.000 0.416 97 S N 0.194 115.956 115.700 0.102 0.000 2.507 97 S HA -0.069 4.401 4.470 0.000 0.000 0.235 97 S C 1.091 175.782 174.600 0.152 0.000 0.988 97 S CA 0.325 58.584 58.200 0.099 0.000 0.944 97 S CB -0.421 62.824 63.200 0.076 0.000 0.762 97 S HN 0.383 nan 8.310 nan 0.000 0.526 98 F N 3.076 123.025 119.950 -0.002 0.000 2.669 98 F HA 0.262 4.789 4.527 0.000 0.000 0.303 98 F C 1.451 177.254 175.800 0.005 0.000 1.341 98 F CA -0.755 57.238 58.000 -0.011 0.000 1.449 98 F CB -1.023 37.972 39.000 -0.008 0.000 1.146 98 F HN 0.171 nan 8.300 nan 0.000 0.530 99 G N 0.278 109.068 108.800 -0.016 0.000 2.572 99 G HA2 -0.091 3.870 3.960 0.000 0.000 0.144 99 G HA3 -0.091 3.870 3.960 0.000 0.000 0.144 99 G C 0.536 175.325 174.900 -0.185 0.000 1.747 99 G CA -0.488 44.568 45.100 -0.074 0.000 1.007 99 G HN 0.242 nan 8.290 nan 0.000 0.452 100 L N 1.725 122.867 121.223 -0.135 0.000 2.544 100 L HA 0.358 4.698 4.340 0.000 0.000 0.240 100 L C 1.340 178.101 176.870 -0.182 0.000 1.421 100 L CA 0.404 55.155 54.840 -0.149 0.000 1.206 100 L CB -1.903 40.100 42.059 -0.093 0.000 1.463 100 L HN 0.986 nan 8.230 nan 0.000 0.437 101 K N 0.509 120.718 120.400 -0.318 0.000 1.614 101 K HA -0.249 4.071 4.320 0.000 0.000 0.598 101 K C 0.403 176.911 176.600 -0.153 0.000 1.905 101 K CA 1.449 57.546 56.287 -0.316 0.000 0.893 101 K CB -1.425 30.949 32.500 -0.209 0.000 1.564 101 K HN 0.378 nan 8.250 nan 0.000 0.601 102 L N 1.167 122.350 121.223 -0.067 0.000 2.949 102 L HA 0.369 4.709 4.340 0.000 0.000 0.263 102 L C 1.855 178.708 176.870 -0.028 0.000 1.190 102 L CA 1.010 55.840 54.840 -0.017 0.000 1.022 102 L CB -1.314 40.748 42.059 0.006 0.000 1.313 102 L HN 1.899 nan 8.230 nan 0.000 0.413 103 A N -0.760 122.028 122.820 -0.053 0.000 2.945 103 A HA -0.173 4.147 4.320 0.000 0.000 0.251 103 A C 1.599 179.159 177.584 -0.040 0.000 1.355 103 A CA 0.798 52.807 52.037 -0.046 0.000 0.905 103 A CB -1.983 17.001 19.000 -0.026 0.000 1.104 103 A HN 1.015 nan 8.150 nan 0.000 0.733 104 G N -2.730 106.043 108.800 -0.045 0.000 2.322 104 G HA2 0.212 4.172 3.960 0.000 0.000 0.264 104 G HA3 0.212 4.172 3.960 0.000 0.000 0.264 104 G C 0.576 175.462 174.900 -0.023 0.000 0.992 104 G CA 1.877 46.955 45.100 -0.036 0.000 0.624 104 G HN 3.092 nan 8.290 nan 0.000 0.543 105 A N -2.138 120.670 122.820 -0.020 0.000 3.705 105 A HA 0.662 4.982 4.320 0.000 0.000 0.256 105 A C 0.561 178.139 177.584 -0.010 0.000 0.983 105 A CA 0.747 52.777 52.037 -0.012 0.000 0.545 105 A CB -0.827 18.166 19.000 -0.011 0.000 1.717 105 A HN 1.420 nan 8.150 nan 0.000 0.845 106 K N -0.298 120.098 120.400 -0.006 0.000 3.096 106 K HA -0.177 4.143 4.320 0.000 0.000 0.266 106 K C 0.979 177.579 176.600 -0.000 0.000 1.043 106 K CA 0.926 57.211 56.287 -0.004 0.000 0.758 106 K CB -1.164 31.333 32.500 -0.006 0.000 1.260 106 K HN 0.727 nan 8.250 nan 0.000 0.481 107 K N 0.711 121.112 120.400 0.001 0.000 2.442 107 K HA -0.225 4.095 4.320 0.000 0.000 0.199 107 K C 1.251 177.855 176.600 0.007 0.000 1.044 107 K CA 2.244 58.534 56.287 0.005 0.000 0.941 107 K CB -0.029 32.474 32.500 0.005 0.000 0.759 107 K HN 0.778 nan 8.250 nan 0.000 0.472 108 E N 0.642 120.845 120.200 0.005 0.000 2.307 108 E HA 0.003 4.353 4.350 0.000 0.000 0.195 108 E C 1.812 178.417 176.600 0.007 0.000 0.975 108 E CA 0.244 56.648 56.400 0.006 0.000 0.878 108 E CB -0.212 29.491 29.700 0.005 0.000 0.845 108 E HN 0.033 nan 8.360 nan 0.000 0.488 109 V N 2.762 122.679 119.914 0.005 0.000 2.488 109 V HA -0.157 3.963 4.120 0.000 0.000 0.246 109 V C 2.590 178.689 176.094 0.008 0.000 1.046 109 V CA 1.464 63.767 62.300 0.005 0.000 1.053 109 V CB -0.615 31.209 31.823 0.002 0.000 0.679 109 V HN 0.400 nan 8.190 nan 0.000 0.458 110 I N -0.230 120.345 120.570 0.008 0.000 2.394 110 I HA -0.162 4.008 4.170 0.000 0.000 0.251 110 I C 2.197 178.324 176.117 0.017 0.000 1.136 110 I CA 2.216 63.524 61.300 0.013 0.000 1.425 110 I CB -0.694 37.315 38.000 0.014 0.000 1.079 110 I HN 0.286 nan 8.210 nan 0.000 0.425 111 N N 1.062 119.771 118.700 0.015 0.000 2.270 111 N HA -0.235 4.505 4.740 0.000 0.000 0.181 111 N C 1.919 177.439 175.510 0.017 0.000 1.016 111 N CA 1.363 54.423 53.050 0.017 0.000 0.870 111 N CB -0.121 38.375 38.487 0.014 0.000 0.979 111 N HN 0.465 nan 8.380 nan 0.000 0.431 112 Q N 0.617 120.426 119.800 0.015 0.000 2.046 112 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 112 Q C 1.729 177.741 176.000 0.020 0.000 0.975 112 Q CA 1.449 57.262 55.803 0.016 0.000 0.836 112 Q CB -0.127 28.619 28.738 0.013 0.000 0.896 112 Q HN 0.156 nan 8.270 nan 0.000 0.428 113 R N -0.120 120.392 120.500 0.020 0.000 2.127 113 R HA -0.071 4.269 4.340 0.000 0.000 0.238 113 R C 2.237 178.554 176.300 0.029 0.000 1.134 113 R CA 1.271 57.386 56.100 0.024 0.000 0.975 113 R CB -1.321 28.992 30.300 0.022 0.000 0.865 113 R HN 0.342 nan 8.270 nan 0.000 0.447 114 V N 1.661 121.592 119.914 0.028 0.000 2.871 114 V HA -0.081 4.039 4.120 0.000 0.000 0.256 114 V C 1.484 177.595 176.094 0.028 0.000 1.082 114 V CA 1.233 63.551 62.300 0.029 0.000 1.105 114 V CB -0.245 31.595 31.823 0.027 0.000 0.713 114 V HN 0.228 nan 8.190 nan 0.000 0.473 115 N N -0.102 118.613 118.700 0.026 0.000 2.207 115 N HA -0.096 4.644 4.740 0.000 0.000 0.182 115 N C 1.789 177.316 175.510 0.029 0.000 1.020 115 N CA 1.467 54.533 53.050 0.026 0.000 0.858 115 N CB -0.178 38.322 38.487 0.023 0.000 0.991 115 N HN 0.614 nan 8.380 nan 0.000 0.427 116 Q N 0.636 120.453 119.800 0.028 0.000 1.993 116 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 116 Q C 2.252 178.273 176.000 0.034 0.000 0.984 116 Q CA 1.832 57.652 55.803 0.029 0.000 0.837 116 Q CB -0.299 28.457 28.738 0.029 0.000 0.902 116 Q HN 0.336 nan 8.270 nan 0.000 0.423 117 V N -1.429 118.508 119.914 0.038 0.000 2.594 117 V HA -0.135 3.986 4.120 0.000 0.000 0.253 117 V C 2.175 178.293 176.094 0.040 0.000 1.069 117 V CA 1.600 63.926 62.300 0.043 0.000 1.082 117 V CB -1.227 30.627 31.823 0.051 0.000 0.680 117 V HN 0.296 nan 8.190 nan 0.000 0.469 118 A N 0.471 123.313 122.820 0.037 0.000 1.978 118 A HA -0.099 4.222 4.320 0.000 0.000 0.220 118 A C 2.288 179.903 177.584 0.052 0.000 1.170 118 A CA 2.589 54.649 52.037 0.038 0.000 0.636 118 A CB -0.833 18.190 19.000 0.037 0.000 0.810 118 A HN 0.864 nan 8.150 nan 0.000 0.448 119 E N -1.037 119.191 120.200 0.047 0.000 2.140 119 E HA 0.135 4.485 4.350 0.000 0.000 0.191 119 E C 1.880 178.504 176.600 0.041 0.000 0.973 119 E CA 0.960 57.389 56.400 0.047 0.000 0.829 119 E CB -0.985 28.737 29.700 0.036 0.000 0.781 119 E HN 0.391 nan 8.360 nan 0.000 0.466 120 V N 0.789 120.724 119.914 0.035 0.000 2.867 120 V HA -0.104 4.016 4.120 0.000 0.000 0.260 120 V C 2.151 178.264 176.094 0.032 0.000 1.099 120 V CA 1.465 63.782 62.300 0.029 0.000 1.122 120 V CB -0.358 31.482 31.823 0.028 0.000 0.708 120 V HN 0.530 nan 8.190 nan 0.000 0.490 121 L N -0.727 120.520 121.223 0.039 0.000 2.766 121 L HA 0.320 4.660 4.340 0.000 0.000 0.242 121 L C 1.468 178.371 176.870 0.055 0.000 1.136 121 L CA 0.734 55.598 54.840 0.041 0.000 0.933 121 L CB -0.210 41.871 42.059 0.037 0.000 1.241 121 L HN 0.432 nan 8.230 nan 0.000 0.522 122 Q N -0.468 119.374 119.800 0.069 0.000 2.506 122 Q HA -0.220 4.120 4.340 0.000 0.000 0.268 122 Q C 0.277 176.393 176.000 0.194 0.000 1.002 122 Q CA 1.579 57.447 55.803 0.108 0.000 1.052 122 Q CB -2.764 26.030 28.738 0.093 0.000 1.383 122 Q HN 0.378 nan 8.270 nan 0.000 0.537 123 L N -1.833 119.459 121.223 0.115 0.000 2.543 123 L HA 0.877 5.217 4.340 0.000 0.000 0.181 123 L C 2.527 179.480 176.870 0.139 0.000 1.437 123 L CA 2.005 56.853 54.840 0.014 0.000 3.059 123 L CB -0.972 41.059 42.059 -0.048 0.000 2.916 123 L HN 1.568 nan 8.230 nan 0.000 1.037 124 A N -0.659 122.187 122.820 0.043 0.000 4.414 124 A HA -0.290 4.030 4.320 0.000 0.000 0.259 124 A C 1.356 179.004 177.584 0.108 0.000 0.774 124 A CA 1.794 53.880 52.037 0.082 0.000 1.184 124 A CB -2.390 16.678 19.000 0.113 0.000 1.070 124 A HN 0.865 nan 8.150 nan 0.000 0.747 125 H N -1.557 117.519 119.070 0.009 0.000 2.542 125 H HA 0.597 5.153 4.556 0.000 0.000 0.283 125 H C 0.871 176.203 175.328 0.007 0.000 1.059 125 H CA 0.568 56.620 56.048 0.007 0.000 1.162 125 H CB -0.046 29.720 29.762 0.007 0.000 1.539 125 H HN 0.475 nan 8.280 nan 0.000 0.543 126 L N 0.595 121.666 121.223 -0.254 0.000 3.086 126 L HA 0.197 4.537 4.340 0.000 0.000 0.274 126 L C 2.171 178.983 176.870 -0.096 0.000 1.184 126 L CA 0.002 54.723 54.840 -0.199 0.000 1.002 126 L CB -0.469 41.420 42.059 -0.283 0.000 1.383 126 L HN 0.145 nan 8.230 nan 0.000 0.582 127 L N 0.633 121.818 121.223 -0.063 0.000 2.171 127 L HA -0.281 4.059 4.340 0.000 0.000 0.216 127 L C 1.442 178.297 176.870 -0.025 0.000 1.084 127 L CA 1.599 56.420 54.840 -0.031 0.000 0.771 127 L CB -0.234 41.819 42.059 -0.009 0.000 0.890 127 L HN 0.349 nan 8.230 nan 0.000 0.437 128 D N -1.361 119.026 120.400 -0.021 0.000 2.349 128 D HA 0.048 4.688 4.640 0.000 0.000 0.214 128 D C 0.800 177.088 176.300 -0.020 0.000 1.063 128 D CA 0.088 54.078 54.000 -0.016 0.000 0.847 128 D CB 0.227 41.024 40.800 -0.005 0.000 0.933 128 D HN 0.154 nan 8.370 nan 0.000 0.513 129 R N 1.440 121.922 120.500 -0.031 0.000 2.679 129 R HA 0.220 4.560 4.340 0.000 0.000 0.269 129 R C 0.771 177.052 176.300 -0.030 0.000 1.076 129 R CA -0.060 56.022 56.100 -0.030 0.000 1.160 129 R CB 0.891 31.166 30.300 -0.043 0.000 1.054 129 R HN -0.130 nan 8.270 nan 0.000 0.507 130 K N 2.519 122.905 120.400 -0.024 0.000 2.123 130 K HA 0.233 4.554 4.320 0.000 0.000 0.259 130 K C -1.563 175.022 176.600 -0.025 0.000 0.960 130 K CA -2.058 54.214 56.287 -0.024 0.000 0.872 130 K CB 1.213 33.706 32.500 -0.013 0.000 1.079 130 K HN 0.251 nan 8.250 nan 0.000 0.440 131 P HA -0.195 nan 4.420 nan 0.000 0.220 131 P C 0.789 178.078 177.300 -0.018 0.000 1.144 131 P CA 1.305 64.389 63.100 -0.027 0.000 0.800 131 P CB 0.521 32.202 31.700 -0.033 0.000 0.772 132 K N 0.613 121.006 120.400 -0.012 0.000 2.366 132 K HA 0.095 4.415 4.320 0.000 0.000 0.198 132 K C 1.772 178.368 176.600 -0.006 0.000 1.044 132 K CA 0.936 57.220 56.287 -0.006 0.000 0.973 132 K CB -0.761 31.739 32.500 0.000 0.000 0.767 132 K HN -0.008 nan 8.250 nan 0.000 0.475 133 A N 0.105 122.920 122.820 -0.009 0.000 2.387 133 A HA 0.304 4.624 4.320 0.000 0.000 0.234 133 A C -0.073 177.504 177.584 -0.012 0.000 1.253 133 A CA -0.320 51.712 52.037 -0.008 0.000 0.894 133 A CB -0.110 18.885 19.000 -0.008 0.000 0.963 133 A HN 0.168 nan 8.150 nan 0.000 0.508 134 L N 0.397 121.611 121.223 -0.015 0.000 2.334 134 L HA 0.387 4.727 4.340 0.000 0.000 0.275 134 L C 0.228 177.092 176.870 -0.010 0.000 1.036 134 L CA -0.578 54.251 54.840 -0.018 0.000 0.807 134 L CB 1.867 43.911 42.059 -0.026 0.000 1.231 134 L HN 0.084 nan 8.230 nan 0.000 0.438 135 S N 0.647 116.343 115.700 -0.005 0.000 2.632 135 S HA 0.155 4.625 4.470 0.000 0.000 0.267 135 S C 1.218 175.819 174.600 0.001 0.000 1.276 135 S CA -0.063 58.138 58.200 0.002 0.000 0.998 135 S CB 1.552 64.757 63.200 0.008 0.000 0.953 135 S HN 0.879 nan 8.310 nan 0.000 0.547 136 G N 1.257 110.060 108.800 0.005 0.000 2.503 136 G HA2 -0.186 3.774 3.960 0.000 0.000 0.221 136 G HA3 -0.186 3.774 3.960 0.000 0.000 0.221 136 G C 1.369 176.275 174.900 0.010 0.000 1.131 136 G CA 0.963 46.066 45.100 0.006 0.000 0.756 136 G HN 0.789 nan 8.290 nan 0.000 0.572 137 G N -0.005 108.803 108.800 0.013 0.000 2.402 137 G HA2 -0.118 3.843 3.960 0.000 0.000 0.216 137 G HA3 -0.118 3.843 3.960 0.000 0.000 0.216 137 G C 1.818 176.726 174.900 0.015 0.000 1.162 137 G CA 1.059 46.169 45.100 0.018 0.000 0.777 137 G HN 0.532 nan 8.290 nan 0.000 0.539 138 Q N -0.079 119.724 119.800 0.005 0.000 2.083 138 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 138 Q C 2.778 178.773 176.000 -0.009 0.000 0.969 138 Q CA 0.719 56.519 55.803 -0.006 0.000 0.838 138 Q CB -0.129 28.594 28.738 -0.024 0.000 0.900 138 Q HN 0.370 nan 8.270 nan 0.000 0.436 139 R N 0.453 120.947 120.500 -0.009 0.000 2.127 139 R HA -0.210 4.130 4.340 0.000 0.000 0.238 139 R C 2.253 178.550 176.300 -0.005 0.000 1.134 139 R CA 1.455 57.547 56.100 -0.013 0.000 0.975 139 R CB -0.174 30.117 30.300 -0.016 0.000 0.865 139 R HN 0.175 nan 8.270 nan 0.000 0.447 140 Q N 1.063 120.866 119.800 0.005 0.000 2.096 140 Q HA -0.065 4.276 4.340 0.000 0.000 0.197 140 Q C 1.829 177.843 176.000 0.024 0.000 0.964 140 Q CA 1.528 57.340 55.803 0.015 0.000 0.838 140 Q CB 0.098 28.852 28.738 0.026 0.000 0.906 140 Q HN 0.193 nan 8.270 nan 0.000 0.444 141 R N -0.860 119.654 120.500 0.023 0.000 2.066 141 R HA -0.056 4.285 4.340 0.000 0.000 0.232 141 R C 2.312 178.627 176.300 0.024 0.000 1.131 141 R CA 1.440 57.556 56.100 0.028 0.000 0.955 141 R CB -0.571 29.742 30.300 0.023 0.000 0.851 141 R HN 0.114 nan 8.270 nan 0.000 0.432 142 V N 1.272 121.192 119.914 0.011 0.000 2.324 142 V HA -0.301 3.819 4.120 0.000 0.000 0.250 142 V C 2.447 178.554 176.094 0.022 0.000 1.060 142 V CA 2.057 64.363 62.300 0.010 0.000 1.042 142 V CB -0.845 30.974 31.823 -0.006 0.000 0.650 142 V HN 0.457 nan 8.190 nan 0.000 0.450 143 A N 0.059 122.889 122.820 0.017 0.000 1.908 143 A HA -0.181 4.139 4.320 0.000 0.000 0.218 143 A C 2.141 179.750 177.584 0.042 0.000 1.181 143 A CA 1.937 53.986 52.037 0.019 0.000 0.627 143 A CB -0.481 18.521 19.000 0.004 0.000 0.818 143 A HN 0.425 nan 8.150 nan 0.000 0.445 144 I N -0.143 120.458 120.570 0.051 0.000 2.315 144 I HA -0.149 4.021 4.170 0.000 0.000 0.248 144 I C 2.670 178.844 176.117 0.096 0.000 1.117 144 I CA 1.406 62.754 61.300 0.080 0.000 1.404 144 I CB -1.987 36.055 38.000 0.071 0.000 1.071 144 I HN 0.354 nan 8.210 nan 0.000 0.419 145 G N 0.703 109.545 108.800 0.071 0.000 2.418 145 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 145 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 145 G C 1.873 176.818 174.900 0.076 0.000 1.158 145 G CA 0.673 45.816 45.100 0.072 0.000 0.771 145 G HN 0.293 nan 8.290 nan 0.000 0.545 146 R N -0.130 120.411 120.500 0.068 0.000 2.117 146 R HA -0.123 4.217 4.340 0.000 0.000 0.243 146 R C 2.465 178.805 176.300 0.067 0.000 1.143 146 R CA 2.046 58.190 56.100 0.073 0.000 0.968 146 R CB -0.472 29.877 30.300 0.080 0.000 0.863 146 R HN 0.366 nan 8.270 nan 0.000 0.444 147 T N 1.257 115.855 114.554 0.074 0.000 2.851 147 T HA -0.016 4.335 4.350 0.000 0.000 0.262 147 T C 1.833 176.573 174.700 0.065 0.000 1.043 147 T CA 1.073 63.206 62.100 0.054 0.000 1.140 147 T CB -0.098 68.819 68.868 0.083 0.000 0.872 147 T HN 0.165 nan 8.240 nan 0.000 0.446 148 L N 1.084 122.407 121.223 0.166 0.000 2.043 148 L HA -0.157 4.183 4.340 0.000 0.000 0.212 148 L C 2.649 179.576 176.870 0.095 0.000 1.075 148 L CA 0.990 55.957 54.840 0.212 0.000 0.752 148 L CB -1.039 41.135 42.059 0.192 0.000 0.891 148 L HN 0.142 nan 8.230 nan 0.000 0.432 149 V N 0.377 120.330 119.914 0.065 0.000 2.250 149 V HA -0.384 3.736 4.120 0.000 0.000 0.250 149 V C 2.755 178.855 176.094 0.010 0.000 1.060 149 V CA 2.048 64.371 62.300 0.038 0.000 1.030 149 V CB -1.078 30.768 31.823 0.038 0.000 0.643 149 V HN 0.558 nan 8.190 nan 0.000 0.445 150 A N -1.066 121.746 122.820 -0.013 0.000 2.139 150 A HA -0.196 4.124 4.320 0.000 0.000 0.221 150 A C 1.068 178.615 177.584 -0.061 0.000 1.159 150 A CA 1.270 53.280 52.037 -0.045 0.000 0.662 150 A CB -0.369 18.589 19.000 -0.071 0.000 0.796 150 A HN 0.688 nan 8.150 nan 0.000 0.463 151 E N -1.525 118.643 120.200 -0.053 0.000 2.340 151 E HA -0.140 4.211 4.350 0.000 0.000 0.240 151 E C -2.004 174.526 176.600 -0.117 0.000 1.154 151 E CA 0.951 57.322 56.400 -0.047 0.000 0.717 151 E CB -2.368 27.321 29.700 -0.017 0.000 1.250 151 E HN 0.751 nan 8.360 nan 0.000 0.386 152 P HA 0.187 nan 4.420 nan 0.000 0.275 152 P C 0.466 177.601 177.300 -0.275 0.000 1.270 152 P CA -0.286 62.621 63.100 -0.322 0.000 0.791 152 P CB 0.727 32.115 31.700 -0.521 0.000 1.089 153 S N -1.630 113.950 115.700 -0.201 0.000 2.505 153 S HA 0.197 4.667 4.470 0.000 0.000 0.216 153 S C 0.385 174.963 174.600 -0.037 0.000 1.018 153 S CA -0.130 58.027 58.200 -0.072 0.000 0.911 153 S CB 0.315 63.495 63.200 -0.033 0.000 0.818 153 S HN 0.283 nan 8.310 nan 0.000 0.497 154 V N 2.892 122.717 119.914 -0.148 0.000 2.567 154 V HA 0.461 4.581 4.120 0.000 0.000 0.298 154 V C -1.428 174.574 176.094 -0.154 0.000 1.047 154 V CA -0.827 61.445 62.300 -0.046 0.000 0.880 154 V CB 1.274 33.076 31.823 -0.035 0.000 1.009 154 V HN 0.204 nan 8.190 nan 0.000 0.429 155 F N 5.027 124.924 119.950 -0.089 0.000 2.379 155 F HA 0.692 5.220 4.527 0.000 0.000 0.332 155 F C -0.034 175.683 175.800 -0.138 0.000 1.096 155 F CA -1.003 56.935 58.000 -0.103 0.000 1.105 155 F CB 1.274 40.208 39.000 -0.111 0.000 1.189 155 F HN 0.196 nan 8.300 nan 0.000 0.515 156 L N 4.544 125.784 121.223 0.027 0.000 2.462 156 L HA 0.367 4.707 4.340 0.000 0.000 0.255 156 L C -1.060 175.759 176.870 -0.084 0.000 1.076 156 L CA -0.152 54.646 54.840 -0.070 0.000 0.920 156 L CB 0.611 42.610 42.059 -0.101 0.000 1.214 156 L HN 0.353 nan 8.230 nan 0.000 0.472 157 L N 2.259 123.414 121.223 -0.114 0.000 2.290 157 L HA 0.387 4.727 4.340 0.000 0.000 0.284 157 L C 0.485 177.160 176.870 -0.325 0.000 1.078 157 L CA 0.272 54.997 54.840 -0.193 0.000 0.815 157 L CB 0.601 42.541 42.059 -0.198 0.000 1.162 157 L HN 0.320 nan 8.230 nan 0.000 0.435 158 D N 4.766 125.016 120.400 -0.250 0.000 2.485 158 D HA 0.099 4.739 4.640 0.000 0.000 0.229 158 D C -0.181 175.969 176.300 -0.250 0.000 1.101 158 D CA -0.160 53.700 54.000 -0.232 0.000 0.906 158 D CB 0.390 41.105 40.800 -0.141 0.000 1.019 158 D HN 0.585 nan 8.370 nan 0.000 0.516 159 E N 1.905 121.892 120.200 -0.354 0.000 2.228 159 E HA -0.186 4.164 4.350 0.000 0.000 0.213 159 E C -1.603 174.899 176.600 -0.163 0.000 1.282 159 E CA -0.047 56.201 56.400 -0.252 0.000 0.707 159 E CB -0.512 29.068 29.700 -0.201 0.000 1.150 159 E HN 0.525 nan 8.360 nan 0.000 0.362 160 P HA -0.203 nan 4.420 nan 0.000 0.215 160 P C 1.480 178.790 177.300 0.016 0.000 1.157 160 P CA 1.320 64.388 63.100 -0.053 0.000 0.874 160 P CB -0.051 31.645 31.700 -0.006 0.000 0.790 161 L N -0.661 120.611 121.223 0.082 0.000 2.551 161 L HA -0.046 4.294 4.340 0.000 0.000 0.228 161 L C 2.809 179.715 176.870 0.060 0.000 1.153 161 L CA 0.609 55.504 54.840 0.091 0.000 0.851 161 L CB -1.231 40.914 42.059 0.144 0.000 0.959 161 L HN 0.071 nan 8.230 nan 0.000 0.451 162 S N 1.326 117.041 115.700 0.024 0.000 2.445 162 S HA -0.298 4.172 4.470 0.000 0.000 0.293 162 S C 0.847 175.467 174.600 0.034 0.000 1.163 162 S CA 1.900 60.102 58.200 0.003 0.000 1.287 162 S CB -0.496 62.677 63.200 -0.045 0.000 1.234 162 S HN 0.670 nan 8.310 nan 0.000 0.446 163 N N 0.636 119.349 118.700 0.021 0.000 2.446 163 N HA 0.648 5.388 4.740 0.000 0.000 0.265 163 N C -1.286 174.239 175.510 0.025 0.000 0.975 163 N CA -0.291 52.774 53.050 0.026 0.000 0.928 163 N CB 1.435 39.931 38.487 0.014 0.000 1.160 163 N HN 0.279 nan 8.380 nan 0.000 0.495 164 L N 0.908 122.149 121.223 0.030 0.000 2.789 164 L HA 0.188 4.529 4.340 0.000 0.000 0.258 164 L C -1.271 175.614 176.870 0.024 0.000 0.966 164 L CA -1.027 53.829 54.840 0.026 0.000 0.916 164 L CB 2.101 44.178 42.059 0.030 0.000 1.475 164 L HN 0.354 nan 8.230 nan 0.000 0.418 165 D N 0.916 121.326 120.400 0.018 0.000 2.472 165 D HA 0.176 4.816 4.640 0.000 0.000 0.237 165 D C 0.920 177.229 176.300 0.016 0.000 1.141 165 D CA 0.846 54.855 54.000 0.014 0.000 0.875 165 D CB 1.573 42.380 40.800 0.010 0.000 1.192 165 D HN 0.660 nan 8.370 nan 0.000 0.450 166 A N 2.869 125.697 122.820 0.012 0.000 1.958 166 A HA -0.237 4.083 4.320 0.000 0.000 0.221 166 A C 2.033 179.621 177.584 0.006 0.000 1.178 166 A CA 2.429 54.471 52.037 0.010 0.000 0.642 166 A CB -0.648 18.354 19.000 0.003 0.000 0.816 166 A HN 0.619 nan 8.150 nan 0.000 0.453 167 A N -1.157 121.666 122.820 0.004 0.000 2.014 167 A HA 0.109 4.429 4.320 0.000 0.000 0.218 167 A C 2.061 179.649 177.584 0.006 0.000 1.163 167 A CA 1.286 53.325 52.037 0.002 0.000 0.652 167 A CB -0.331 18.669 19.000 0.001 0.000 0.808 167 A HN 0.410 nan 8.150 nan 0.000 0.449 168 L N -0.404 120.826 121.223 0.011 0.000 2.023 168 L HA -0.064 4.277 4.340 0.000 0.000 0.205 168 L C 2.590 179.473 176.870 0.021 0.000 1.073 168 L CA 1.703 56.553 54.840 0.016 0.000 0.745 168 L CB -1.122 40.948 42.059 0.018 0.000 0.900 168 L HN 0.422 nan 8.230 nan 0.000 0.435 169 R N -1.037 119.478 120.500 0.026 0.000 2.091 169 R HA -0.154 4.187 4.340 0.000 0.000 0.238 169 R C 2.137 178.450 176.300 0.021 0.000 1.136 169 R CA 1.308 57.429 56.100 0.035 0.000 0.959 169 R CB -0.330 29.996 30.300 0.044 0.000 0.856 169 R HN 0.201 nan 8.270 nan 0.000 0.437 170 V N 1.147 121.066 119.914 0.008 0.000 2.568 170 V HA -0.254 3.866 4.120 0.000 0.000 0.253 170 V C 2.159 178.249 176.094 -0.006 0.000 1.072 170 V CA 1.719 64.015 62.300 -0.006 0.000 1.084 170 V CB -0.414 31.402 31.823 -0.011 0.000 0.676 170 V HN 0.412 nan 8.190 nan 0.000 0.469 171 Q N -1.743 118.059 119.800 0.003 0.000 2.250 171 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 171 Q C 2.154 178.161 176.000 0.011 0.000 0.941 171 Q CA 0.910 56.716 55.803 0.004 0.000 0.872 171 Q CB -0.094 28.649 28.738 0.008 0.000 0.965 171 Q HN 0.498 nan 8.270 nan 0.000 0.480 172 M N 0.926 120.539 119.600 0.021 0.000 2.132 172 M HA -0.097 4.384 4.480 0.000 0.000 0.263 172 M C 1.809 178.126 176.300 0.030 0.000 1.065 172 M CA 1.591 56.913 55.300 0.035 0.000 1.122 172 M CB -0.053 32.578 32.600 0.053 0.000 1.365 172 M HN -0.041 nan 8.290 nan 0.000 0.411 173 R N -0.331 120.174 120.500 0.009 0.000 2.096 173 R HA -0.172 4.168 4.340 0.000 0.000 0.240 173 R C 1.935 178.208 176.300 -0.045 0.000 1.139 173 R CA 1.672 57.750 56.100 -0.036 0.000 0.952 173 R CB -0.760 29.501 30.300 -0.064 0.000 0.854 173 R HN 0.341 nan 8.270 nan 0.000 0.436 174 I N 0.690 121.243 120.570 -0.028 0.000 2.394 174 I HA -0.179 3.991 4.170 0.000 0.000 0.251 174 I C 2.248 178.365 176.117 -0.000 0.000 1.136 174 I CA 1.294 62.580 61.300 -0.023 0.000 1.425 174 I CB -0.926 37.063 38.000 -0.018 0.000 1.079 174 I HN 0.177 nan 8.210 nan 0.000 0.425 175 E N 1.585 121.794 120.200 0.014 0.000 2.112 175 E HA -0.125 4.226 4.350 0.000 0.000 0.190 175 E C 2.145 178.774 176.600 0.048 0.000 0.979 175 E CA 0.923 57.341 56.400 0.030 0.000 0.814 175 E CB -0.069 29.651 29.700 0.034 0.000 0.762 175 E HN 0.228 nan 8.360 nan 0.000 0.460 176 I N 0.725 121.331 120.570 0.060 0.000 2.286 176 I HA -0.211 3.959 4.170 0.000 0.000 0.248 176 I C 2.145 178.347 176.117 0.141 0.000 1.115 176 I CA 1.144 62.511 61.300 0.111 0.000 1.392 176 I CB -1.259 36.822 38.000 0.135 0.000 1.065 176 I HN 0.089 nan 8.210 nan 0.000 0.418 177 S N 0.616 116.357 115.700 0.068 0.000 2.345 177 S HA -0.119 4.351 4.470 0.000 0.000 0.220 177 S C 2.047 176.711 174.600 0.108 0.000 1.031 177 S CA 1.024 59.271 58.200 0.077 0.000 0.996 177 S CB -0.196 62.993 63.200 -0.018 0.000 0.882 177 S HN 0.400 nan 8.310 nan 0.000 0.445 178 R N 0.527 121.061 120.500 0.057 0.000 2.159 178 R HA -0.064 4.276 4.340 0.000 0.000 0.237 178 R C 2.253 178.579 176.300 0.042 0.000 1.131 178 R CA 0.975 57.099 56.100 0.040 0.000 0.982 178 R CB -0.464 29.850 30.300 0.024 0.000 0.868 178 R HN 0.289 nan 8.270 nan 0.000 0.453 179 L N -0.117 121.141 121.223 0.059 0.000 2.044 179 L HA -0.146 4.194 4.340 0.000 0.000 0.205 179 L C 2.229 179.116 176.870 0.028 0.000 1.075 179 L CA 2.053 56.913 54.840 0.033 0.000 0.747 179 L CB -0.765 41.312 42.059 0.029 0.000 0.903 179 L HN 0.124 nan 8.230 nan 0.000 0.435 180 H N -0.156 118.916 119.070 0.004 0.000 2.352 180 H HA -0.141 4.415 4.556 0.000 0.000 0.299 180 H C 2.034 177.370 175.328 0.013 0.000 1.097 180 H CA 1.926 57.979 56.048 0.009 0.000 1.311 180 H CB 0.088 29.961 29.762 0.185 0.000 1.377 180 H HN 0.191 nan 8.280 nan 0.000 0.504 181 K N 0.815 121.181 120.400 -0.057 0.000 1.980 181 K HA -0.169 4.151 4.320 0.000 0.000 0.223 181 K C 1.259 177.778 176.600 -0.136 0.000 1.052 181 K CA 1.900 58.123 56.287 -0.108 0.000 0.974 181 K CB -0.540 31.951 32.500 -0.016 0.000 0.734 181 K HN 0.575 nan 8.250 nan 0.000 0.447 182 R N 1.578 122.032 120.500 -0.075 0.000 4.860 182 R HA 0.172 4.512 4.340 0.000 0.000 0.191 182 R C -0.511 175.745 176.300 -0.074 0.000 1.936 182 R CA 0.085 56.148 56.100 -0.060 0.000 1.609 182 R CB -0.540 29.743 30.300 -0.028 0.000 1.392 182 R HN 0.062 nan 8.270 nan 0.000 0.844 183 L N 0.279 121.428 121.223 -0.123 0.000 4.429 183 L HA 0.127 4.468 4.340 0.000 0.000 0.224 183 L C 0.097 176.858 176.870 -0.181 0.000 1.075 183 L CA 0.092 54.866 54.840 -0.111 0.000 1.418 183 L CB 0.532 42.529 42.059 -0.103 0.000 1.814 183 L HN 0.400 nan 8.230 nan 0.000 0.723 184 G N 2.636 111.355 108.800 -0.135 0.000 3.337 184 G HA2 0.049 4.009 3.960 0.000 0.000 0.226 184 G HA3 0.049 4.009 3.960 0.000 0.000 0.226 184 G C 0.583 175.476 174.900 -0.012 0.000 1.295 184 G CA -0.180 44.844 45.100 -0.127 0.000 1.427 184 G HN 0.481 nan 8.290 nan 0.000 0.535 185 R N -0.100 120.403 120.500 0.005 0.000 2.500 185 R HA 0.341 4.681 4.340 0.000 0.000 0.275 185 R C 0.188 176.586 176.300 0.163 0.000 1.051 185 R CA -0.405 55.774 56.100 0.130 0.000 1.088 185 R CB 0.661 31.111 30.300 0.251 0.000 1.063 185 R HN 0.067 nan 8.270 nan 0.000 0.511 186 T N 3.317 117.993 114.554 0.203 0.000 2.916 186 T HA 0.204 4.554 4.350 0.000 0.000 0.303 186 T C 0.164 174.942 174.700 0.129 0.000 1.025 186 T CA 0.425 62.620 62.100 0.157 0.000 1.142 186 T CB 0.295 69.242 68.868 0.133 0.000 0.947 186 T HN 0.312 nan 8.240 nan 0.000 0.544 187 M N 3.892 123.451 119.600 -0.069 0.000 2.324 187 M HA 0.425 4.906 4.480 0.000 0.000 0.288 187 M C -1.396 174.752 176.300 -0.254 0.000 1.097 187 M CA -0.776 54.361 55.300 -0.271 0.000 0.928 187 M CB 2.332 34.428 32.600 -0.839 0.000 1.648 187 M HN 0.278 nan 8.290 nan 0.000 0.460 188 I N 3.287 123.755 120.570 -0.170 0.000 2.405 188 I HA 0.301 4.471 4.170 0.000 0.000 0.280 188 I C -1.008 175.044 176.117 -0.109 0.000 1.027 188 I CA -0.536 60.655 61.300 -0.181 0.000 1.161 188 I CB 0.563 38.335 38.000 -0.379 0.000 1.300 188 I HN 0.651 nan 8.210 nan 0.000 0.463 189 Y N 5.834 126.131 120.300 -0.004 0.000 2.320 189 Y HA 0.528 5.078 4.550 0.000 0.000 0.324 189 Y C -0.197 175.755 175.900 0.088 0.000 1.190 189 Y CA -0.132 58.042 58.100 0.122 0.000 1.215 189 Y CB 1.561 40.299 38.460 0.464 0.000 1.221 189 Y HN 0.269 nan 8.280 nan 0.000 0.486 190 V N 5.039 124.877 119.914 -0.126 0.000 2.531 190 V HA 0.576 4.696 4.120 0.000 0.000 0.301 190 V C -0.667 175.436 176.094 0.015 0.000 1.034 190 V CA -0.396 61.913 62.300 0.015 0.000 0.865 190 V CB 1.852 33.633 31.823 -0.070 0.000 0.995 190 V HN 0.938 nan 8.190 nan 0.000 0.424 191 T N 1.895 116.569 114.554 0.200 0.000 2.792 191 T HA 0.403 4.753 4.350 0.000 0.000 0.303 191 T C 0.285 175.170 174.700 0.308 0.000 1.310 191 T CA -0.397 61.830 62.100 0.212 0.000 1.007 191 T CB 1.583 70.668 68.868 0.362 0.000 1.335 191 T HN 0.895 nan 8.240 nan 0.000 0.504 192 H N -1.096 118.094 119.070 0.200 0.000 2.827 192 H HA 0.434 4.990 4.556 0.000 0.000 0.269 192 H C -0.369 175.091 175.328 0.219 0.000 1.031 192 H CA -0.467 55.725 56.048 0.240 0.000 1.202 192 H CB 0.611 30.474 29.762 0.169 0.000 1.511 192 H HN 0.368 nan 8.280 nan 0.000 0.517 193 D N 2.015 122.675 120.400 0.432 0.000 2.317 193 D HA -0.016 4.624 4.640 0.000 0.000 0.234 193 D C 1.310 177.642 176.300 0.053 0.000 1.112 193 D CA -0.598 53.475 54.000 0.121 0.000 0.840 193 D CB 1.753 42.637 40.800 0.140 0.000 1.078 193 D HN 0.429 nan 8.370 nan 0.000 0.486 194 Q N 2.365 122.058 119.800 -0.178 0.000 2.226 194 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 194 Q C 1.365 177.304 176.000 -0.103 0.000 0.975 194 Q CA 1.255 56.932 55.803 -0.209 0.000 0.866 194 Q CB -0.491 27.901 28.738 -0.576 0.000 0.915 194 Q HN 0.348 nan 8.270 nan 0.000 0.440 195 V N 1.445 121.298 119.914 -0.101 0.000 2.295 195 V HA -0.266 3.854 4.120 0.000 0.000 0.246 195 V C 2.203 178.259 176.094 -0.065 0.000 1.049 195 V CA 2.268 64.518 62.300 -0.083 0.000 1.024 195 V CB -0.688 31.090 31.823 -0.075 0.000 0.648 195 V HN 0.458 nan 8.190 nan 0.000 0.447 196 E N 0.390 120.576 120.200 -0.024 0.000 2.110 196 E HA -0.190 4.160 4.350 0.000 0.000 0.193 196 E C 2.347 178.882 176.600 -0.109 0.000 0.988 196 E CA 1.261 57.631 56.400 -0.050 0.000 0.804 196 E CB -0.325 29.409 29.700 0.056 0.000 0.745 196 E HN 0.614 nan 8.360 nan 0.000 0.458 197 A N 1.652 124.462 122.820 -0.018 0.000 1.858 197 A HA -0.206 4.114 4.320 0.000 0.000 0.216 197 A C 2.191 179.727 177.584 -0.079 0.000 1.190 197 A CA 1.419 53.452 52.037 -0.008 0.000 0.617 197 A CB -0.386 18.683 19.000 0.114 0.000 0.827 197 A HN 0.109 nan 8.150 nan 0.000 0.443 198 M N -0.431 119.129 119.600 -0.067 0.000 2.144 198 M HA -0.127 4.353 4.480 0.000 0.000 0.260 198 M C 2.194 178.412 176.300 -0.136 0.000 1.067 198 M CA 2.037 57.283 55.300 -0.090 0.000 1.095 198 M CB -1.999 30.542 32.600 -0.099 0.000 1.365 198 M HN 0.449 nan 8.290 nan 0.000 0.406 199 T N 1.010 115.467 114.554 -0.161 0.000 2.812 199 T HA 0.005 4.355 4.350 0.000 0.000 0.264 199 T C 1.982 176.514 174.700 -0.280 0.000 1.042 199 T CA 1.031 63.017 62.100 -0.190 0.000 1.140 199 T CB 0.025 68.792 68.868 -0.169 0.000 0.870 199 T HN 0.298 nan 8.240 nan 0.000 0.445 200 L N 0.231 121.201 121.223 -0.422 0.000 2.221 200 L HA 0.388 4.728 4.340 0.000 0.000 0.202 200 L C 1.458 177.828 176.870 -0.834 0.000 1.074 200 L CA -0.185 54.206 54.840 -0.749 0.000 0.795 200 L CB -0.475 40.898 42.059 -1.144 0.000 0.960 200 L HN 0.074 nan 8.230 nan 0.000 0.458 201 A N 0.411 122.911 122.820 -0.533 0.000 2.531 201 A HA -0.037 4.283 4.320 0.000 0.000 0.236 201 A C 0.538 178.039 177.584 -0.138 0.000 1.062 201 A CA 0.121 51.989 52.037 -0.282 0.000 0.760 201 A CB 0.091 19.046 19.000 -0.076 0.000 0.995 201 A HN 0.250 nan 8.150 nan 0.000 0.501 202 D N -0.055 120.332 120.400 -0.022 0.000 2.338 202 D HA 0.109 4.749 4.640 0.000 0.000 0.208 202 D C 0.408 176.752 176.300 0.074 0.000 0.997 202 D CA 1.006 55.033 54.000 0.045 0.000 0.880 202 D CB 0.405 41.275 40.800 0.116 0.000 0.980 202 D HN 0.634 nan 8.370 nan 0.000 0.509 203 K N 0.540 120.996 120.400 0.092 0.000 2.543 203 K HA 0.402 4.722 4.320 0.000 0.000 0.255 203 K C -1.934 174.736 176.600 0.118 0.000 0.934 203 K CA -0.569 55.780 56.287 0.104 0.000 0.810 203 K CB 1.716 34.288 32.500 0.120 0.000 1.315 203 K HN -0.276 nan 8.250 nan 0.000 0.433 204 I N 3.201 123.830 120.570 0.098 0.000 2.569 204 I HA 0.354 4.524 4.170 0.000 0.000 0.296 204 I C -0.697 175.451 176.117 0.051 0.000 1.028 204 I CA -0.876 60.488 61.300 0.107 0.000 1.082 204 I CB 1.982 40.046 38.000 0.107 0.000 1.264 204 I HN 0.377 nan 8.210 nan 0.000 0.429 205 V N 4.683 124.593 119.914 -0.007 0.000 2.444 205 V HA 0.722 4.843 4.120 0.000 0.000 0.294 205 V C -0.720 175.303 176.094 -0.118 0.000 1.022 205 V CA -0.589 61.616 62.300 -0.157 0.000 0.850 205 V CB 1.491 33.011 31.823 -0.505 0.000 0.992 205 V HN 0.410 nan 8.190 nan 0.000 0.426 206 V N 6.875 126.750 119.914 -0.066 0.000 2.439 206 V HA 0.504 4.625 4.120 0.000 0.000 0.282 206 V C 0.065 176.117 176.094 -0.069 0.000 1.039 206 V CA -0.443 61.819 62.300 -0.063 0.000 0.913 206 V CB 1.423 33.232 31.823 -0.023 0.000 0.983 206 V HN 0.845 nan 8.190 nan 0.000 0.460 207 L N 4.093 125.265 121.223 -0.085 0.000 2.298 207 L HA 0.520 4.860 4.340 0.000 0.000 0.284 207 L C -0.583 176.211 176.870 -0.127 0.000 1.013 207 L CA -0.457 54.327 54.840 -0.092 0.000 0.824 207 L CB 1.657 43.670 42.059 -0.076 0.000 1.221 207 L HN 0.559 nan 8.230 nan 0.000 0.418 208 D N 3.494 123.719 120.400 -0.292 0.000 2.412 208 D HA 0.455 5.095 4.640 0.000 0.000 0.224 208 D C 0.930 176.953 176.300 -0.461 0.000 1.093 208 D CA 0.247 53.788 54.000 -0.766 0.000 0.850 208 D CB 1.458 41.550 40.800 -1.180 0.000 1.046 208 D HN 0.686 nan 8.370 nan 0.000 0.507 209 A N 3.035 125.651 122.820 -0.341 0.000 3.292 209 A HA -0.155 4.166 4.320 0.000 0.000 0.273 209 A C 1.582 179.084 177.584 -0.137 0.000 1.153 209 A CA 2.349 54.269 52.037 -0.195 0.000 0.998 209 A CB -1.687 17.190 19.000 -0.204 0.000 0.977 209 A HN 1.451 nan 8.150 nan 0.000 0.707 210 G N -2.271 106.444 108.800 -0.140 0.000 3.259 210 G HA2 0.201 4.161 3.960 0.000 0.000 0.217 210 G HA3 0.201 4.161 3.960 0.000 0.000 0.217 210 G C 0.035 174.879 174.900 -0.092 0.000 0.993 210 G CA 0.580 45.625 45.100 -0.092 0.000 0.836 210 G HN 1.674 nan 8.290 nan 0.000 0.514 211 R N 0.326 120.752 120.500 -0.124 0.000 2.643 211 R HA 0.751 5.091 4.340 0.000 0.000 0.272 211 R C -0.506 175.731 176.300 -0.104 0.000 0.995 211 R CA -0.712 55.327 56.100 -0.102 0.000 1.032 211 R CB 1.887 32.126 30.300 -0.101 0.000 1.126 211 R HN 0.015 nan 8.270 nan 0.000 0.505 212 V N 3.367 123.231 119.914 -0.083 0.000 2.326 212 V HA 0.104 4.224 4.120 0.000 0.000 0.249 212 V C 1.394 177.458 176.094 -0.049 0.000 1.114 212 V CA 0.565 62.814 62.300 -0.085 0.000 1.028 212 V CB -0.185 31.583 31.823 -0.091 0.000 1.170 212 V HN 1.033 nan 8.190 nan 0.000 0.494 213 A N 4.154 126.958 122.820 -0.027 0.000 1.883 213 A HA -0.111 4.209 4.320 0.000 0.000 0.217 213 A C 1.042 178.656 177.584 0.050 0.000 1.186 213 A CA 1.439 53.497 52.037 0.036 0.000 0.624 213 A CB 0.021 19.112 19.000 0.152 0.000 0.822 213 A HN 0.718 nan 8.150 nan 0.000 0.444 214 Q N -2.810 117.011 119.800 0.034 0.000 2.647 214 Q HA 0.531 4.871 4.340 0.000 0.000 0.283 214 Q C -2.372 173.638 176.000 0.018 0.000 0.943 214 Q CA -0.548 55.281 55.803 0.044 0.000 0.813 214 Q CB 1.947 30.738 28.738 0.088 0.000 1.477 214 Q HN 0.163 nan 8.270 nan 0.000 0.393 215 V N 1.197 121.128 119.914 0.028 0.000 2.686 215 V HA 0.971 5.092 4.120 0.000 0.000 0.306 215 V C -0.059 176.069 176.094 0.056 0.000 1.065 215 V CA 0.248 62.560 62.300 0.020 0.000 0.894 215 V CB 1.525 33.343 31.823 -0.009 0.000 1.004 215 V HN 0.951 nan 8.190 nan 0.000 0.424 216 G N 3.364 112.205 108.800 0.070 0.000 2.313 216 G HA2 0.312 4.272 3.960 0.000 0.000 0.296 216 G HA3 0.312 4.272 3.960 0.000 0.000 0.296 216 G C -1.486 173.471 174.900 0.095 0.000 1.356 216 G CA -1.057 44.097 45.100 0.090 0.000 0.833 216 G HN 0.555 nan 8.290 nan 0.000 0.552 217 K N 0.706 121.166 120.400 0.101 0.000 2.336 217 K HA 0.191 4.511 4.320 0.000 0.000 0.262 217 K C -1.558 175.093 176.600 0.086 0.000 0.992 217 K CA -0.966 55.374 56.287 0.088 0.000 0.927 217 K CB 1.073 33.627 32.500 0.090 0.000 0.956 217 K HN 0.066 nan 8.250 nan 0.000 0.495 218 P HA -0.198 nan 4.420 nan 0.000 0.216 218 P C 1.039 178.370 177.300 0.052 0.000 1.157 218 P CA 1.409 64.531 63.100 0.037 0.000 0.880 218 P CB 0.139 31.828 31.700 -0.019 0.000 0.791 219 L N -0.849 120.400 121.223 0.044 0.000 2.201 219 L HA -0.152 4.188 4.340 0.000 0.000 0.212 219 L C 2.283 179.255 176.870 0.170 0.000 1.105 219 L CA 1.345 56.215 54.840 0.051 0.000 0.775 219 L CB -0.745 41.366 42.059 0.087 0.000 0.913 219 L HN 0.072 nan 8.230 nan 0.000 0.440 220 E N -0.163 120.159 120.200 0.204 0.000 2.106 220 E HA -0.200 4.151 4.350 0.000 0.000 0.192 220 E C 2.096 178.854 176.600 0.264 0.000 0.984 220 E CA 0.845 57.419 56.400 0.289 0.000 0.806 220 E CB 0.026 29.863 29.700 0.228 0.000 0.750 220 E HN 0.271 nan 8.360 nan 0.000 0.458 221 L N -0.212 121.126 121.223 0.192 0.000 2.156 221 L HA -0.124 4.216 4.340 0.000 0.000 0.208 221 L C 2.140 179.105 176.870 0.160 0.000 1.095 221 L CA 1.390 56.336 54.840 0.176 0.000 0.770 221 L CB -0.646 41.503 42.059 0.150 0.000 0.914 221 L HN 0.178 nan 8.230 nan 0.000 0.439 222 Y N -0.826 119.463 120.300 -0.017 0.000 2.184 222 Y HA -0.201 4.350 4.550 0.000 0.000 0.290 222 Y C 2.783 178.632 175.900 -0.085 0.000 1.129 222 Y CA 1.703 59.742 58.100 -0.101 0.000 1.144 222 Y CB -0.051 38.265 38.460 -0.239 0.000 0.995 222 Y HN 0.226 nan 8.280 nan 0.000 0.513 223 H N -1.716 117.354 119.070 -0.000 0.000 2.403 223 H HA 0.030 4.586 4.556 0.000 0.000 0.298 223 H C -0.216 174.752 175.328 -0.601 0.000 1.059 223 H CA 1.205 57.005 56.048 -0.413 0.000 1.363 223 H CB -0.186 29.162 29.762 -0.689 0.000 1.410 223 H HN 0.307 nan 8.280 nan 0.000 0.528 224 Y N 1.208 121.671 120.300 0.273 0.000 2.562 224 Y HA 0.287 4.837 4.550 0.000 0.000 0.363 224 Y C -2.314 173.712 175.900 0.211 0.000 0.991 224 Y CA -3.101 55.121 58.100 0.202 0.000 1.121 224 Y CB 0.695 39.235 38.460 0.133 0.000 1.159 224 Y HN 0.023 nan 8.280 nan 0.000 0.651 225 P HA 0.127 nan 4.420 nan 0.000 0.271 225 P C 0.519 178.028 177.300 0.349 0.000 1.216 225 P CA 0.251 63.535 63.100 0.307 0.000 0.771 225 P CB 2.089 33.953 31.700 0.273 0.000 0.864 226 A N 3.634 126.614 122.820 0.266 0.000 1.898 226 A HA -0.080 4.240 4.320 0.000 0.000 0.216 226 A C 0.748 178.505 177.584 0.288 0.000 1.181 226 A CA 1.705 53.882 52.037 0.234 0.000 0.620 226 A CB -0.768 18.329 19.000 0.161 0.000 0.819 226 A HN 0.720 nan 8.150 nan 0.000 0.442 227 D N -4.219 116.346 120.400 0.274 0.000 2.614 227 D HA 0.348 4.989 4.640 0.000 0.000 0.264 227 D C 0.701 177.002 176.300 0.002 0.000 1.092 227 D CA -0.840 53.303 54.000 0.238 0.000 1.071 227 D CB 0.436 41.317 40.800 0.135 0.000 1.443 227 D HN -0.127 nan 8.370 nan 0.000 0.528 228 R N -0.610 119.666 120.500 -0.372 0.000 2.148 228 R HA -0.068 4.273 4.340 0.000 0.000 0.227 228 R C 1.573 177.641 176.300 -0.386 0.000 1.103 228 R CA 0.686 56.238 56.100 -0.914 0.000 0.983 228 R CB -0.519 29.224 30.300 -0.929 0.000 0.874 228 R HN 0.566 nan 8.270 nan 0.000 0.451 229 F N 0.873 120.673 119.950 -0.250 0.000 2.075 229 F HA -0.186 4.341 4.527 0.000 0.000 0.297 229 F C 2.029 177.821 175.800 -0.013 0.000 1.113 229 F CA 1.408 59.332 58.000 -0.126 0.000 1.218 229 F CB -0.502 38.435 39.000 -0.106 0.000 0.984 229 F HN -0.239 nan 8.300 nan 0.000 0.472 230 V N 0.802 120.663 119.914 -0.087 0.000 2.343 230 V HA -0.293 3.827 4.120 0.000 0.000 0.247 230 V C 2.801 178.875 176.094 -0.034 0.000 1.051 230 V CA 1.781 64.036 62.300 -0.075 0.000 1.036 230 V CB -1.750 30.127 31.823 0.089 0.000 0.654 230 V HN 0.494 nan 8.190 nan 0.000 0.451 231 A N 0.523 123.331 122.820 -0.020 0.000 1.940 231 A HA -0.109 4.211 4.320 0.000 0.000 0.219 231 A C 2.276 179.870 177.584 0.018 0.000 1.176 231 A CA 2.003 54.044 52.037 0.007 0.000 0.631 231 A CB -0.940 18.098 19.000 0.063 0.000 0.814 231 A HN 0.574 nan 8.150 nan 0.000 0.446 232 G N -2.887 105.938 108.800 0.042 0.000 2.939 232 G HA2 0.147 4.107 3.960 0.000 0.000 0.210 232 G HA3 0.147 4.107 3.960 0.000 0.000 0.210 232 G C 1.124 175.998 174.900 -0.044 0.000 1.160 232 G CA 0.704 45.860 45.100 0.094 0.000 0.770 232 G HN 0.463 nan 8.290 nan 0.000 0.543 233 F N 0.786 120.550 119.950 -0.310 0.000 2.446 233 F HA 0.461 4.988 4.527 0.000 0.000 0.292 233 F C 0.793 176.491 175.800 -0.170 0.000 1.096 233 F CA -0.509 57.289 58.000 -0.336 0.000 1.438 233 F CB 0.352 38.976 39.000 -0.626 0.000 1.107 233 F HN -0.158 nan 8.300 nan 0.000 0.546 234 I N 1.059 121.569 120.570 -0.100 0.000 2.331 234 I HA 0.513 4.683 4.170 0.000 0.000 0.292 234 I C 0.077 176.152 176.117 -0.069 0.000 0.998 234 I CA -0.144 61.100 61.300 -0.093 0.000 1.267 234 I CB 0.777 38.816 38.000 0.065 0.000 1.386 234 I HN 0.254 nan 8.210 nan 0.000 0.476 235 G N 3.543 112.298 108.800 -0.074 0.000 3.071 235 G HA2 -0.114 3.846 3.960 0.000 0.000 0.620 235 G HA3 -0.114 3.846 3.960 0.000 0.000 0.620 235 G C 0.102 174.949 174.900 -0.089 0.000 1.204 235 G CA -0.299 44.793 45.100 -0.015 0.000 1.200 235 G HN 0.566 nan 8.290 nan 0.000 0.530 236 S N 1.608 117.258 115.700 -0.085 0.000 2.433 236 S HA -0.147 4.323 4.470 0.000 0.000 0.283 236 S C -0.949 173.595 174.600 -0.094 0.000 1.059 236 S CA 2.019 60.160 58.200 -0.099 0.000 1.483 236 S CB -0.681 62.470 63.200 -0.083 0.000 1.307 236 S HN 0.666 nan 8.310 nan 0.000 0.447 237 P HA 0.299 nan 4.420 nan 0.000 0.287 237 P C -0.553 176.685 177.300 -0.103 0.000 1.307 237 P CA -0.249 62.801 63.100 -0.083 0.000 0.777 237 P CB 0.572 32.225 31.700 -0.079 0.000 0.883 238 K N 3.913 124.251 120.400 -0.103 0.000 2.604 238 K HA -0.107 4.213 4.320 0.000 0.000 0.278 238 K C 0.414 176.898 176.600 -0.193 0.000 0.975 238 K CA 0.184 56.401 56.287 -0.117 0.000 1.066 238 K CB 0.219 32.682 32.500 -0.061 0.000 0.840 238 K HN 0.474 nan 8.250 nan 0.000 0.491 239 M N 3.590 123.019 119.600 -0.285 0.000 2.252 239 M HA -0.065 4.415 4.480 0.000 0.000 0.329 239 M C -0.593 175.289 176.300 -0.696 0.000 1.101 239 M CA 0.640 55.653 55.300 -0.479 0.000 1.117 239 M CB 0.305 32.531 32.600 -0.623 0.000 1.563 239 M HN 0.580 nan 8.290 nan 0.000 0.445 240 N N 3.066 121.449 118.700 -0.528 0.000 2.514 240 N HA 0.364 5.105 4.740 0.000 0.000 0.277 240 N C -1.790 173.390 175.510 -0.550 0.000 1.126 240 N CA -0.161 52.647 53.050 -0.403 0.000 0.978 240 N CB 0.705 39.092 38.487 -0.167 0.000 1.106 240 N HN 0.341 nan 8.380 nan 0.000 0.461 241 F N 2.003 121.965 119.950 0.020 0.000 2.449 241 F HA 0.437 4.964 4.527 0.000 0.000 0.342 241 F C -0.331 175.494 175.800 0.042 0.000 1.127 241 F CA -0.712 57.315 58.000 0.044 0.000 0.975 241 F CB 0.941 39.953 39.000 0.019 0.000 1.146 241 F HN 0.112 nan 8.300 nan 0.000 0.444 242 L N 5.823 127.184 121.223 0.231 0.000 2.325 242 L HA 0.464 4.805 4.340 0.000 0.000 0.281 242 L C -2.391 174.557 176.870 0.130 0.000 1.004 242 L CA -2.147 52.776 54.840 0.138 0.000 0.823 242 L CB 2.127 44.238 42.059 0.086 0.000 1.236 242 L HN 0.323 nan 8.230 nan 0.000 0.415 243 P HA 0.086 nan 4.420 nan 0.000 0.269 243 P C -0.559 176.771 177.300 0.049 0.000 1.252 243 P CA 0.035 63.177 63.100 0.070 0.000 0.780 243 P CB 0.998 32.728 31.700 0.050 0.000 0.829 244 V N 1.111 121.054 119.914 0.048 0.000 3.103 244 V HA 0.685 4.805 4.120 0.000 0.000 0.318 244 V C -0.363 175.735 176.094 0.007 0.000 1.114 244 V CA -1.242 61.071 62.300 0.021 0.000 1.020 244 V CB 2.430 34.264 31.823 0.018 0.000 1.085 244 V HN 0.335 nan 8.190 nan 0.000 0.446 245 K N 1.184 121.575 120.400 -0.015 0.000 2.463 245 K HA 0.633 4.953 4.320 0.000 0.000 0.255 245 K C -1.076 175.494 176.600 -0.049 0.000 0.942 245 K CA -0.706 55.567 56.287 -0.024 0.000 0.814 245 K CB 2.081 34.566 32.500 -0.023 0.000 1.122 245 K HN 0.979 nan 8.250 nan 0.000 0.425 246 V N 4.205 124.091 119.914 -0.047 0.000 2.572 246 V HA 0.164 4.285 4.120 0.000 0.000 0.291 246 V C 0.549 176.590 176.094 -0.089 0.000 1.039 246 V CA 0.989 63.243 62.300 -0.076 0.000 1.055 246 V CB 1.083 32.875 31.823 -0.052 0.000 0.969 246 V HN 1.015 nan 8.190 nan 0.000 0.482 247 T N 2.925 117.392 114.554 -0.144 0.000 3.003 247 T HA 0.735 5.085 4.350 0.000 0.000 0.261 247 T C 0.308 174.917 174.700 -0.151 0.000 1.003 247 T CA 0.363 62.379 62.100 -0.140 0.000 0.917 247 T CB 0.312 69.081 68.868 -0.166 0.000 1.084 247 T HN 1.807 nan 8.240 nan 0.000 0.522 248 A N 0.929 123.636 122.820 -0.189 0.000 2.569 248 A HA 0.698 5.018 4.320 0.000 0.000 0.292 248 A C -0.516 177.040 177.584 -0.046 0.000 1.032 248 A CA -0.414 51.554 52.037 -0.114 0.000 0.669 248 A CB 0.846 19.751 19.000 -0.159 0.000 1.290 248 A HN 0.783 nan 8.150 nan 0.000 0.422 249 T N -1.639 113.003 114.554 0.147 0.000 2.841 249 T HA 1.070 5.420 4.350 0.000 0.000 0.296 249 T C -0.222 174.649 174.700 0.285 0.000 1.166 249 T CA 0.165 62.399 62.100 0.224 0.000 1.007 249 T CB 1.438 70.371 68.868 0.109 0.000 1.253 249 T HN 2.647 nan 8.240 nan 0.000 0.511 250 A N 0.530 123.483 122.820 0.221 0.000 2.588 250 A HA 0.729 5.050 4.320 0.000 0.000 0.309 250 A C -1.287 176.327 177.584 0.050 0.000 1.173 250 A CA -1.091 51.007 52.037 0.101 0.000 0.631 250 A CB 0.312 19.314 19.000 0.003 0.000 1.364 250 A HN 0.964 nan 8.150 nan 0.000 0.526 251 I N 1.885 122.455 120.570 0.000 0.000 2.505 251 I HA 0.157 4.327 4.170 0.000 0.000 0.287 251 I C -0.239 175.870 176.117 -0.013 0.000 1.104 251 I CA 0.561 61.857 61.300 -0.007 0.000 1.387 251 I CB -0.006 37.980 38.000 -0.023 0.000 1.404 251 I HN 0.596 nan 8.210 nan 0.000 0.528 252 D N 4.445 124.847 120.400 0.004 0.000 2.837 252 D HA -0.231 4.409 4.640 0.000 0.000 0.230 252 D C -0.033 176.278 176.300 0.019 0.000 1.152 252 D CA 0.997 54.999 54.000 0.004 0.000 0.736 252 D CB -0.650 40.141 40.800 -0.015 0.000 1.084 252 D HN 0.679 nan 8.370 nan 0.000 0.429 253 Q N -0.678 119.159 119.800 0.062 0.000 2.352 253 Q HA 0.481 4.822 4.340 0.000 0.000 0.270 253 Q C -1.779 174.409 176.000 0.313 0.000 1.006 253 Q CA -0.668 55.222 55.803 0.145 0.000 0.880 253 Q CB 2.393 31.139 28.738 0.013 0.000 1.392 253 Q HN -0.012 nan 8.270 nan 0.000 0.401 254 V N 2.763 122.883 119.914 0.343 0.000 2.735 254 V HA 0.470 4.591 4.120 0.000 0.000 0.310 254 V C -0.834 175.298 176.094 0.063 0.000 1.061 254 V CA -0.711 61.718 62.300 0.215 0.000 0.913 254 V CB 1.950 33.816 31.823 0.072 0.000 1.005 254 V HN 0.751 nan 8.190 nan 0.000 0.428 255 Q N 2.748 122.322 119.800 -0.377 0.000 2.312 255 Q HA 0.799 5.139 4.340 0.000 0.000 0.263 255 Q C -1.265 174.486 176.000 -0.416 0.000 0.995 255 Q CA -0.498 54.837 55.803 -0.779 0.000 0.853 255 Q CB 2.256 29.924 28.738 -1.783 0.000 1.300 255 Q HN 0.812 nan 8.270 nan 0.000 0.448 256 V N 0.324 120.053 119.914 -0.309 0.000 3.102 256 V HA 0.698 4.819 4.120 0.000 0.000 0.312 256 V C -1.283 174.715 176.094 -0.160 0.000 1.135 256 V CA -0.986 61.204 62.300 -0.183 0.000 1.022 256 V CB 1.909 33.673 31.823 -0.099 0.000 1.056 256 V HN 0.933 nan 8.190 nan 0.000 0.436 257 E N 2.684 122.819 120.200 -0.108 0.000 2.158 257 E HA 0.648 4.998 4.350 0.000 0.000 0.271 257 E C -0.880 175.690 176.600 -0.049 0.000 0.911 257 E CA -0.893 55.457 56.400 -0.083 0.000 0.767 257 E CB 2.069 31.725 29.700 -0.074 0.000 1.120 257 E HN 0.710 nan 8.360 nan 0.000 0.405 258 L N 3.943 125.143 121.223 -0.039 0.000 2.467 258 L HA 0.115 4.455 4.340 0.000 0.000 0.270 258 L C -1.062 175.800 176.870 -0.013 0.000 1.205 258 L CA -1.484 53.345 54.840 -0.019 0.000 0.828 258 L CB 0.270 42.319 42.059 -0.018 0.000 1.101 258 L HN 0.608 nan 8.230 nan 0.000 0.479 259 P HA -0.131 nan 4.420 nan 0.000 0.226 259 P C 0.461 177.760 177.300 -0.001 0.000 1.153 259 P CA 0.815 63.916 63.100 0.002 0.000 0.777 259 P CB 0.114 31.822 31.700 0.014 0.000 0.794 260 M N -0.187 119.411 119.600 -0.004 0.000 2.198 260 M HA 0.164 4.644 4.480 0.000 0.000 0.292 260 M C -1.351 174.945 176.300 -0.008 0.000 1.150 260 M CA -0.757 54.540 55.300 -0.005 0.000 1.168 260 M CB -0.932 31.663 32.600 -0.009 0.000 1.388 260 M HN -0.318 nan 8.290 nan 0.000 0.447 261 P HA -0.138 nan 4.420 nan 0.000 0.225 261 P C 0.705 177.999 177.300 -0.010 0.000 1.156 261 P CA 1.422 64.518 63.100 -0.007 0.000 0.787 261 P CB -0.340 31.357 31.700 -0.005 0.000 0.802 262 N N 1.066 119.758 118.700 -0.012 0.000 2.396 262 N HA -0.163 4.578 4.740 0.000 0.000 0.180 262 N C 1.020 176.519 175.510 -0.018 0.000 1.028 262 N CA 1.308 54.349 53.050 -0.015 0.000 0.893 262 N CB -0.777 37.700 38.487 -0.017 0.000 0.967 262 N HN -0.076 nan 8.380 nan 0.000 0.440 263 R N 1.162 121.650 120.500 -0.019 0.000 3.358 263 R HA -0.239 4.102 4.340 0.000 0.000 0.248 263 R C 0.321 176.601 176.300 -0.033 0.000 0.981 263 R CA 1.494 57.579 56.100 -0.025 0.000 0.662 263 R CB -3.161 27.125 30.300 -0.024 0.000 1.037 263 R HN 0.776 nan 8.270 nan 0.000 0.460 264 Q N 0.470 120.251 119.800 -0.032 0.000 2.386 264 Q HA 0.136 4.476 4.340 0.000 0.000 0.282 264 Q C -0.177 175.788 176.000 -0.059 0.000 1.050 264 Q CA 0.417 56.197 55.803 -0.038 0.000 0.918 264 Q CB 0.440 29.160 28.738 -0.031 0.000 1.266 264 Q HN 0.779 nan 8.270 nan 0.000 0.423 265 Q N 1.980 121.736 119.800 -0.074 0.000 2.282 265 Q HA 0.568 4.908 4.340 0.000 0.000 0.260 265 Q C -1.271 174.650 176.000 -0.132 0.000 0.964 265 Q CA -0.760 54.965 55.803 -0.130 0.000 0.880 265 Q CB 2.192 30.836 28.738 -0.157 0.000 1.286 265 Q HN 0.391 nan 8.270 nan 0.000 0.445 266 V N 1.433 121.241 119.914 -0.178 0.000 2.760 266 V HA 0.368 4.489 4.120 0.000 0.000 0.309 266 V C -1.313 174.689 176.094 -0.153 0.000 1.077 266 V CA -1.026 61.210 62.300 -0.107 0.000 0.910 266 V CB 1.670 33.467 31.823 -0.043 0.000 1.008 266 V HN 0.730 nan 8.190 nan 0.000 0.424 267 W N 4.392 125.678 121.300 -0.023 0.000 2.338 267 W HA 0.701 5.362 4.660 0.001 0.000 0.307 267 W C -0.360 176.139 176.519 -0.035 0.000 1.167 267 W CA -0.317 57.013 57.345 -0.025 0.000 1.208 267 W CB 1.140 30.585 29.460 -0.024 0.000 1.228 267 W HN 0.334 nan 8.180 nan 0.000 0.499 268 L N 6.582 127.938 121.223 0.221 0.000 2.322 268 L HA 0.393 4.733 4.340 0.000 0.000 0.281 268 L C -1.823 175.113 176.870 0.110 0.000 1.014 268 L CA -2.185 52.717 54.840 0.103 0.000 0.815 268 L CB 1.697 43.776 42.059 0.034 0.000 1.247 268 L HN 0.156 nan 8.230 nan 0.000 0.421 269 P HA 0.106 nan 4.420 nan 0.000 0.231 269 P C -0.721 176.595 177.300 0.025 0.000 1.811 269 P CA -0.034 63.089 63.100 0.040 0.000 1.051 269 P CB 0.266 31.977 31.700 0.020 0.000 1.951 270 V N 0.052 119.983 119.914 0.029 0.000 2.914 270 V HA 0.522 4.642 4.120 0.000 0.000 0.314 270 V C 0.116 176.219 176.094 0.016 0.000 1.084 270 V CA -1.619 60.684 62.300 0.005 0.000 0.963 270 V CB 2.043 33.849 31.823 -0.027 0.000 1.025 270 V HN 0.364 nan 8.190 nan 0.000 0.432 271 E N 2.010 122.212 120.200 0.003 0.000 2.467 271 E HA 0.122 4.473 4.350 0.000 0.000 0.264 271 E C 0.509 177.120 176.600 0.018 0.000 1.020 271 E CA 0.426 56.830 56.400 0.007 0.000 0.945 271 E CB 0.874 30.573 29.700 -0.002 0.000 0.942 271 E HN 1.047 nan 8.360 nan 0.000 0.449 272 S N 2.609 118.326 115.700 0.027 0.000 2.568 272 S HA 0.085 4.556 4.470 0.000 0.000 0.232 272 S C 1.275 175.891 174.600 0.027 0.000 0.975 272 S CA -0.446 57.775 58.200 0.036 0.000 0.949 272 S CB 0.091 63.326 63.200 0.057 0.000 0.829 272 S HN 0.609 nan 8.310 nan 0.000 0.479 273 R N 2.072 122.583 120.500 0.019 0.000 2.548 273 R HA -0.230 4.111 4.340 0.000 0.000 0.196 273 R C 0.304 176.615 176.300 0.018 0.000 0.941 273 R CA 2.363 58.473 56.100 0.016 0.000 0.752 273 R CB -0.811 29.498 30.300 0.014 0.000 0.728 273 R HN 0.472 nan 8.270 nan 0.000 0.438 274 D N 0.478 120.889 120.400 0.019 0.000 2.741 274 D HA 0.145 4.786 4.640 0.000 0.000 0.233 274 D C -1.502 174.810 176.300 0.021 0.000 1.160 274 D CA -0.058 53.954 54.000 0.020 0.000 1.003 274 D CB 0.395 41.207 40.800 0.021 0.000 1.064 274 D HN 0.053 nan 8.370 nan 0.000 0.503 275 V N 2.427 122.353 119.914 0.021 0.000 2.443 275 V HA 0.432 4.552 4.120 0.000 0.000 0.293 275 V C -1.141 174.963 176.094 0.017 0.000 1.021 275 V CA -0.714 61.597 62.300 0.019 0.000 0.848 275 V CB 1.620 33.455 31.823 0.020 0.000 0.998 275 V HN 0.273 nan 8.190 nan 0.000 0.424 276 Q N 4.650 124.458 119.800 0.012 0.000 2.271 276 Q HA 0.541 4.882 4.340 0.000 0.000 0.258 276 Q C -0.738 175.263 176.000 0.002 0.000 0.936 276 Q CA -0.246 55.562 55.803 0.009 0.000 0.909 276 Q CB 1.950 30.694 28.738 0.008 0.000 1.253 276 Q HN 0.670 nan 8.270 nan 0.000 0.440 277 V N 4.335 124.249 119.914 0.000 0.000 2.644 277 V HA 0.231 4.351 4.120 0.000 0.000 0.305 277 V C 1.434 177.520 176.094 -0.013 0.000 1.053 277 V CA 2.039 64.332 62.300 -0.012 0.000 1.186 277 V CB 0.276 32.095 31.823 -0.008 0.000 0.895 277 V HN 1.067 nan 8.190 nan 0.000 0.490 278 G N 3.632 112.419 108.800 -0.021 0.000 2.175 278 G HA2 -0.107 3.853 3.960 0.000 0.000 0.244 278 G HA3 -0.107 3.853 3.960 0.000 0.000 0.244 278 G C 0.402 175.296 174.900 -0.010 0.000 0.982 278 G CA 0.150 45.240 45.100 -0.017 0.000 0.641 278 G HN 1.544 nan 8.290 nan 0.000 0.527 279 A N 0.203 123.019 122.820 -0.007 0.000 2.407 279 A HA 0.563 4.883 4.320 0.000 0.000 0.248 279 A C 0.481 178.067 177.584 0.003 0.000 1.082 279 A CA -0.130 51.908 52.037 0.001 0.000 0.785 279 A CB 0.222 19.226 19.000 0.006 0.000 1.020 279 A HN 0.366 nan 8.150 nan 0.000 0.489 280 N N 2.247 120.953 118.700 0.010 0.000 2.420 280 N HA 0.300 5.040 4.740 0.000 0.000 0.262 280 N C -0.469 175.059 175.510 0.030 0.000 1.144 280 N CA 0.303 53.363 53.050 0.016 0.000 0.952 280 N CB 0.820 39.316 38.487 0.015 0.000 1.081 280 N HN 0.517 nan 8.380 nan 0.000 0.480 281 M N 0.240 119.862 119.600 0.038 0.000 2.716 281 M HA 0.343 4.823 4.480 0.000 0.000 0.307 281 M C -0.032 176.328 176.300 0.099 0.000 1.223 281 M CA -0.713 54.626 55.300 0.065 0.000 0.871 281 M CB 1.580 34.208 32.600 0.047 0.000 1.739 281 M HN 0.107 nan 8.290 nan 0.000 0.475 282 S N 1.650 117.453 115.700 0.171 0.000 2.474 282 S HA 0.592 5.063 4.470 0.000 0.000 0.321 282 S C -0.761 174.044 174.600 0.341 0.000 1.080 282 S CA -0.634 57.718 58.200 0.254 0.000 1.106 282 S CB 0.859 64.217 63.200 0.264 0.000 0.984 282 S HN 0.597 nan 8.310 nan 0.000 0.464 283 L N 4.319 125.704 121.223 0.269 0.000 2.292 283 L HA 0.765 5.105 4.340 0.000 0.000 0.284 283 L C 0.322 177.380 176.870 0.314 0.000 1.065 283 L CA -0.214 54.758 54.840 0.220 0.000 0.806 283 L CB 0.641 42.768 42.059 0.113 0.000 1.175 283 L HN 0.703 nan 8.230 nan 0.000 0.431 284 G N 5.101 114.097 108.800 0.326 0.000 2.461 284 G HA2 0.611 4.572 3.960 0.000 0.000 0.323 284 G HA3 0.611 4.572 3.960 0.000 0.000 0.323 284 G C -1.677 173.284 174.900 0.101 0.000 1.229 284 G CA -0.390 44.839 45.100 0.215 0.000 0.941 284 G HN 0.551 nan 8.290 nan 0.000 0.477 285 I N 0.881 121.423 120.570 -0.046 0.000 2.586 285 I HA 0.442 4.612 4.170 0.000 0.000 0.288 285 I C -0.097 176.000 176.117 -0.034 0.000 1.147 285 I CA -0.830 60.480 61.300 0.017 0.000 1.047 285 I CB 1.645 39.667 38.000 0.037 0.000 1.244 285 I HN 0.522 nan 8.210 nan 0.000 0.429 286 R N 7.465 128.004 120.500 0.066 0.000 2.594 286 R HA 0.291 4.631 4.340 0.000 0.000 0.272 286 R C -1.758 174.575 176.300 0.055 0.000 1.074 286 R CA -1.169 54.967 56.100 0.060 0.000 1.105 286 R CB 0.159 30.610 30.300 0.251 0.000 1.008 286 R HN 0.416 nan 8.270 nan 0.000 0.472 287 P HA -0.201 nan 4.420 nan 0.000 0.216 287 P C 0.109 177.377 177.300 -0.053 0.000 1.153 287 P CA 1.405 64.494 63.100 -0.020 0.000 0.858 287 P CB 0.260 31.912 31.700 -0.080 0.000 0.789 288 E N -2.196 117.911 120.200 -0.156 0.000 2.478 288 E HA -0.129 4.221 4.350 0.000 0.000 0.198 288 E C 1.333 177.780 176.600 -0.254 0.000 1.046 288 E CA 0.830 57.076 56.400 -0.258 0.000 0.870 288 E CB -0.749 28.750 29.700 -0.336 0.000 0.818 288 E HN 0.504 nan 8.360 nan 0.000 0.527 289 H N -0.473 118.636 119.070 0.065 0.000 2.652 289 H HA 0.235 4.791 4.556 0.000 0.000 0.274 289 H C 0.291 175.682 175.328 0.105 0.000 1.021 289 H CA -0.175 55.923 56.048 0.084 0.000 1.187 289 H CB 0.395 30.200 29.762 0.072 0.000 1.505 289 H HN 0.126 nan 8.280 nan 0.000 0.530 290 L N 1.705 123.077 121.223 0.248 0.000 2.439 290 L HA 0.117 4.458 4.340 0.000 0.000 0.269 290 L C 0.394 177.434 176.870 0.283 0.000 1.179 290 L CA -0.020 54.967 54.840 0.245 0.000 0.828 290 L CB 0.906 43.158 42.059 0.322 0.000 1.106 290 L HN -0.074 nan 8.230 nan 0.000 0.467 291 L N 3.589 124.895 121.223 0.139 0.000 2.400 291 L HA 0.338 4.678 4.340 0.000 0.000 0.264 291 L C -1.266 175.621 176.870 0.028 0.000 1.061 291 L CA -1.560 53.347 54.840 0.112 0.000 0.799 291 L CB 0.904 42.989 42.059 0.043 0.000 1.240 291 L HN 0.455 nan 8.230 nan 0.000 0.461 292 P HA -0.154 nan 4.420 nan 0.000 0.230 292 P C 0.705 177.887 177.300 -0.198 0.000 1.158 292 P CA 1.402 64.476 63.100 -0.044 0.000 0.769 292 P CB 0.354 32.083 31.700 0.048 0.000 0.807 293 S N -1.581 114.029 115.700 -0.149 0.000 2.765 293 S HA -0.206 4.264 4.470 0.000 0.000 0.266 293 S C 0.839 175.371 174.600 -0.113 0.000 1.302 293 S CA 0.987 59.089 58.200 -0.163 0.000 1.274 293 S CB -3.207 59.831 63.200 -0.270 0.000 1.559 293 S HN 0.250 nan 8.310 nan 0.000 0.658 294 D N 1.401 121.754 120.400 -0.078 0.000 2.400 294 D HA 0.252 4.892 4.640 0.000 0.000 0.242 294 D C 0.628 176.907 176.300 -0.036 0.000 1.077 294 D CA 1.315 55.285 54.000 -0.049 0.000 0.943 294 D CB -0.401 40.385 40.800 -0.023 0.000 0.882 294 D HN 0.847 nan 8.370 nan 0.000 0.529 295 I N -0.866 119.680 120.570 -0.040 0.000 2.314 295 I HA 0.033 4.204 4.170 0.000 0.000 0.297 295 I C 0.656 176.756 176.117 -0.029 0.000 1.713 295 I CA -0.434 60.848 61.300 -0.029 0.000 0.834 295 I CB -0.851 37.139 38.000 -0.018 0.000 1.776 295 I HN -0.034 nan 8.210 nan 0.000 0.470 296 A N 0.874 123.670 122.820 -0.040 0.000 2.460 296 A HA 0.186 4.506 4.320 0.000 0.000 0.364 296 A C 0.714 178.283 177.584 -0.025 0.000 1.440 296 A CA 2.481 54.495 52.037 -0.039 0.000 1.247 296 A CB -0.004 18.965 19.000 -0.051 0.000 1.307 296 A HN 0.680 nan 8.150 nan 0.000 0.627 297 D N -5.110 115.276 120.400 -0.024 0.000 1.739 297 D HA -0.011 4.629 4.640 0.000 0.000 0.149 297 D C -0.951 175.341 176.300 -0.013 0.000 1.439 297 D CA 0.499 54.492 54.000 -0.011 0.000 0.517 297 D CB -0.034 40.763 40.800 -0.004 0.000 3.279 297 D HN 0.456 nan 8.370 nan 0.000 0.191 298 V N 2.300 122.203 119.914 -0.019 0.000 2.250 298 V HA 0.562 4.683 4.120 0.000 0.000 0.268 298 V C -0.414 175.657 176.094 -0.039 0.000 1.043 298 V CA -0.340 61.945 62.300 -0.025 0.000 0.814 298 V CB 0.517 32.328 31.823 -0.018 0.000 1.072 298 V HN 0.176 nan 8.190 nan 0.000 0.451 299 I N 4.436 124.978 120.570 -0.046 0.000 2.474 299 I HA 0.571 4.742 4.170 0.000 0.000 0.294 299 I C -0.500 175.577 176.117 -0.066 0.000 1.005 299 I CA -0.577 60.682 61.300 -0.068 0.000 1.113 299 I CB 2.219 40.175 38.000 -0.073 0.000 1.289 299 I HN 0.310 nan 8.210 nan 0.000 0.436 300 L N 4.692 125.863 121.223 -0.086 0.000 2.342 300 L HA 0.881 5.222 4.340 0.000 0.000 0.271 300 L C -0.027 176.788 176.870 -0.092 0.000 1.008 300 L CA -0.515 54.282 54.840 -0.071 0.000 0.818 300 L CB 1.908 43.931 42.059 -0.060 0.000 1.296 300 L HN 0.748 nan 8.230 nan 0.000 0.427 301 E N 1.065 121.230 120.200 -0.059 0.000 2.311 301 E HA 0.708 5.059 4.350 0.000 0.000 0.281 301 E C -0.800 175.794 176.600 -0.011 0.000 0.905 301 E CA -0.089 56.280 56.400 -0.052 0.000 0.778 301 E CB 1.972 31.640 29.700 -0.055 0.000 1.240 301 E HN 0.908 nan 8.360 nan 0.000 0.410 302 G N -0.077 108.734 108.800 0.018 0.000 2.870 302 G HA2 0.593 4.553 3.960 0.000 0.000 0.299 302 G HA3 0.593 4.553 3.960 0.000 0.000 0.299 302 G C -1.064 173.873 174.900 0.063 0.000 1.324 302 G CA -0.179 44.944 45.100 0.038 0.000 0.808 302 G HN 0.624 nan 8.290 nan 0.000 0.535 303 E N 0.200 120.435 120.200 0.058 0.000 2.133 303 E HA 0.451 4.802 4.350 0.000 0.000 0.274 303 E C -0.408 176.230 176.600 0.064 0.000 0.930 303 E CA -0.560 55.874 56.400 0.058 0.000 0.770 303 E CB 1.563 31.286 29.700 0.039 0.000 1.104 303 E HN 0.173 nan 8.360 nan 0.000 0.403 304 V N 5.620 125.573 119.914 0.065 0.000 2.509 304 V HA -0.112 4.008 4.120 0.000 0.000 0.297 304 V C 1.041 177.152 176.094 0.029 0.000 1.014 304 V CA 0.547 62.874 62.300 0.045 0.000 1.127 304 V CB 0.820 32.643 31.823 -0.001 0.000 0.925 304 V HN 0.801 nan 8.190 nan 0.000 0.480 305 Q N 3.753 123.578 119.800 0.042 0.000 2.394 305 Q HA 0.261 4.601 4.340 0.000 0.000 0.218 305 Q C -0.082 175.903 176.000 -0.026 0.000 0.907 305 Q CA 0.624 56.440 55.803 0.021 0.000 0.919 305 Q CB 1.236 30.004 28.738 0.049 0.000 1.051 305 Q HN 0.625 nan 8.270 nan 0.000 0.538 306 V N 0.439 120.328 119.914 -0.042 0.000 2.891 306 V HA 0.428 4.548 4.120 0.000 0.000 0.304 306 V C -0.857 175.169 176.094 -0.114 0.000 1.171 306 V CA -0.847 61.364 62.300 -0.147 0.000 0.943 306 V CB 2.604 34.190 31.823 -0.396 0.000 1.037 306 V HN -0.222 nan 8.190 nan 0.000 0.427 307 V N 2.863 122.711 119.914 -0.112 0.000 2.656 307 V HA 0.584 4.704 4.120 0.000 0.000 0.307 307 V C -0.582 175.461 176.094 -0.086 0.000 1.051 307 V CA -0.553 61.696 62.300 -0.085 0.000 0.893 307 V CB 2.144 33.914 31.823 -0.088 0.000 0.999 307 V HN 0.967 nan 8.190 nan 0.000 0.426 308 E N 3.248 123.410 120.200 -0.062 0.000 2.220 308 E HA 0.377 4.727 4.350 0.000 0.000 0.256 308 E C -1.217 175.355 176.600 -0.047 0.000 0.881 308 E CA -0.744 55.622 56.400 -0.055 0.000 0.766 308 E CB 1.828 31.501 29.700 -0.045 0.000 1.187 308 E HN 0.512 nan 8.360 nan 0.000 0.419 309 Q N 3.234 123.006 119.800 -0.047 0.000 2.349 309 Q HA 0.247 4.587 4.340 0.000 0.000 0.254 309 Q C 0.511 176.489 176.000 -0.038 0.000 0.980 309 Q CA 0.040 55.818 55.803 -0.042 0.000 0.924 309 Q CB 1.273 29.987 28.738 -0.039 0.000 1.209 309 Q HN 0.656 nan 8.270 nan 0.000 0.445 310 L N 0.247 121.447 121.223 -0.038 0.000 2.766 310 L HA 0.234 4.574 4.340 0.000 0.000 0.242 310 L C 1.225 178.075 176.870 -0.034 0.000 1.136 310 L CA 0.336 55.154 54.840 -0.036 0.000 0.933 310 L CB 0.237 42.273 42.059 -0.039 0.000 1.241 310 L HN 0.909 nan 8.230 nan 0.000 0.522 311 G N 2.009 110.789 108.800 -0.032 0.000 3.757 311 G HA2 -0.389 3.571 3.960 0.000 0.000 0.215 311 G HA3 -0.389 3.571 3.960 0.000 0.000 0.215 311 G C 0.976 175.858 174.900 -0.030 0.000 1.411 311 G CA 0.428 45.511 45.100 -0.029 0.000 0.896 311 G HN 0.447 nan 8.290 nan 0.000 0.581 312 N N 2.747 121.427 118.700 -0.034 0.000 2.409 312 N HA 0.096 4.837 4.740 0.000 0.000 0.179 312 N C 0.681 176.164 175.510 -0.045 0.000 1.032 312 N CA 1.855 54.883 53.050 -0.037 0.000 0.898 312 N CB 0.107 38.570 38.487 -0.040 0.000 0.971 312 N HN 0.959 nan 8.380 nan 0.000 0.441 313 E N -1.344 118.826 120.200 -0.050 0.000 2.416 313 E HA 0.376 4.726 4.350 0.000 0.000 0.280 313 E C -1.711 174.851 176.600 -0.064 0.000 1.055 313 E CA -0.953 55.408 56.400 -0.064 0.000 0.825 313 E CB 0.997 30.647 29.700 -0.083 0.000 1.312 313 E HN -0.140 nan 8.360 nan 0.000 0.452 314 T N 1.268 115.775 114.554 -0.078 0.000 2.807 314 T HA 0.343 4.693 4.350 0.000 0.000 0.279 314 T C -0.825 173.825 174.700 -0.084 0.000 0.993 314 T CA -0.651 61.406 62.100 -0.071 0.000 0.970 314 T CB 1.389 70.219 68.868 -0.063 0.000 0.950 314 T HN 0.378 nan 8.240 nan 0.000 0.441 315 Q N 2.481 122.256 119.800 -0.041 0.000 2.347 315 Q HA 0.515 4.855 4.340 0.000 0.000 0.262 315 Q C -0.836 175.218 176.000 0.091 0.000 0.980 315 Q CA -0.405 55.404 55.803 0.010 0.000 0.867 315 Q CB 1.195 29.962 28.738 0.049 0.000 1.242 315 Q HN 0.613 nan 8.270 nan 0.000 0.453 316 I N 2.936 123.586 120.570 0.134 0.000 2.355 316 I HA 0.243 4.413 4.170 0.000 0.000 0.288 316 I C -0.248 176.031 176.117 0.271 0.000 0.999 316 I CA -0.570 60.827 61.300 0.162 0.000 1.163 316 I CB 0.977 39.019 38.000 0.070 0.000 1.316 316 I HN 0.487 nan 8.210 nan 0.000 0.454 317 H N 7.330 126.418 119.070 0.030 0.000 2.761 317 H HA 0.455 5.011 4.556 0.000 0.000 0.284 317 H C -0.410 174.947 175.328 0.048 0.000 1.105 317 H CA -0.556 55.517 56.048 0.042 0.000 1.352 317 H CB 1.048 30.822 29.762 0.019 0.000 1.423 317 H HN 0.404 nan 8.280 nan 0.000 0.464 318 I N 2.427 123.094 120.570 0.161 0.000 2.498 318 I HA 0.128 4.298 4.170 0.000 0.000 0.301 318 I C 0.223 176.393 176.117 0.089 0.000 0.984 318 I CA -0.543 60.833 61.300 0.127 0.000 1.204 318 I CB 1.875 39.959 38.000 0.141 0.000 1.362 318 I HN 0.473 nan 8.210 nan 0.000 0.471 319 Q N 6.152 125.996 119.800 0.074 0.000 2.413 319 Q HA 0.465 4.805 4.340 0.000 0.000 0.258 319 Q C -1.276 174.749 176.000 0.042 0.000 1.037 319 Q CA -0.570 55.266 55.803 0.054 0.000 0.764 319 Q CB 1.053 29.820 28.738 0.049 0.000 1.217 319 Q HN 0.609 nan 8.270 nan 0.000 0.490 320 I N 6.533 127.123 120.570 0.033 0.000 2.322 320 I HA 0.212 4.383 4.170 0.000 0.000 0.292 320 I C -1.986 174.141 176.117 0.017 0.000 1.060 320 I CA -2.197 59.115 61.300 0.021 0.000 1.309 320 I CB 1.154 39.160 38.000 0.010 0.000 1.415 320 I HN 0.431 nan 8.210 nan 0.000 0.492 321 P HA 0.053 nan 4.420 nan 0.000 0.262 321 P C -0.129 177.175 177.300 0.008 0.000 1.455 321 P CA 0.640 63.748 63.100 0.012 0.000 1.217 321 P CB 0.293 32.000 31.700 0.011 0.000 1.625 322 S N 0.525 116.231 115.700 0.010 0.000 2.126 322 S HA 0.190 4.660 4.470 0.000 0.000 0.242 322 S C 0.023 174.629 174.600 0.011 0.000 0.898 322 S CA 0.022 58.226 58.200 0.007 0.000 1.395 322 S CB 0.252 63.453 63.200 0.003 0.000 0.966 322 S HN 0.150 nan 8.310 nan 0.000 0.435 323 I N 0.866 121.445 120.570 0.016 0.000 2.908 323 I HA 0.597 4.767 4.170 0.000 0.000 0.300 323 I C 0.267 176.399 176.117 0.026 0.000 1.385 323 I CA -0.566 60.747 61.300 0.021 0.000 1.004 323 I CB 1.175 39.190 38.000 0.024 0.000 1.309 323 I HN 0.182 nan 8.210 nan 0.000 0.449 324 R N 2.712 123.229 120.500 0.028 0.000 2.828 324 R HA 0.758 5.098 4.340 0.000 0.000 0.270 324 R C 0.327 176.649 176.300 0.038 0.000 1.244 324 R CA 0.484 56.603 56.100 0.031 0.000 1.143 324 R CB -0.879 29.439 30.300 0.030 0.000 1.128 324 R HN 2.013 nan 8.270 nan 0.000 0.587 325 Q N 0.732 120.557 119.800 0.041 0.000 2.867 325 Q HA -0.104 4.236 4.340 0.000 0.000 0.141 325 Q C -0.391 175.634 176.000 0.040 0.000 1.519 325 Q CA 0.516 56.346 55.803 0.045 0.000 0.471 325 Q CB -2.447 26.324 28.738 0.055 0.000 0.652 325 Q HN 1.055 nan 8.270 nan 0.000 0.319 326 N N 0.872 119.599 118.700 0.046 0.000 2.301 326 N HA 0.210 4.950 4.740 0.000 0.000 0.267 326 N C 0.309 175.818 175.510 -0.001 0.000 1.304 326 N CA 0.109 53.185 53.050 0.043 0.000 0.851 326 N CB 0.462 39.003 38.487 0.091 0.000 1.070 326 N HN 0.789 nan 8.380 nan 0.000 0.483 327 L N 3.492 124.719 121.223 0.008 0.000 2.371 327 L HA 0.224 4.564 4.340 0.000 0.000 0.272 327 L C -0.395 176.448 176.870 -0.045 0.000 1.124 327 L CA -0.213 54.620 54.840 -0.012 0.000 0.816 327 L CB 1.165 43.235 42.059 0.018 0.000 1.129 327 L HN 0.215 nan 8.230 nan 0.000 0.448 328 V N 5.271 125.130 119.914 -0.091 0.000 2.459 328 V HA 0.382 4.502 4.120 0.000 0.000 0.295 328 V C -1.016 175.109 176.094 0.051 0.000 1.029 328 V CA -0.687 61.527 62.300 -0.142 0.000 0.874 328 V CB 1.367 33.001 31.823 -0.315 0.000 0.985 328 V HN 0.651 nan 8.190 nan 0.000 0.438 329 Y N 4.939 125.219 120.300 -0.033 0.000 2.462 329 Y HA 0.744 5.294 4.550 0.001 0.000 0.346 329 Y C -0.283 175.629 175.900 0.021 0.000 0.976 329 Y CA -1.248 56.867 58.100 0.025 0.000 1.044 329 Y CB 1.849 40.382 38.460 0.122 0.000 1.230 329 Y HN 0.592 nan 8.280 nan 0.000 0.455 330 R N 4.459 124.553 120.500 -0.677 0.000 2.513 330 R HA 0.406 4.746 4.340 0.000 0.000 0.301 330 R C -1.545 174.287 176.300 -0.780 0.000 0.968 330 R CA -0.941 54.819 56.100 -0.567 0.000 0.872 330 R CB 2.235 32.357 30.300 -0.297 0.000 1.177 330 R HN 0.731 nan 8.270 nan 0.000 0.444 331 Q N 2.206 121.691 119.800 -0.524 0.000 2.347 331 Q HA 0.245 4.585 4.340 0.000 0.000 0.271 331 Q C -0.990 174.924 176.000 -0.144 0.000 1.064 331 Q CA -0.788 54.833 55.803 -0.305 0.000 0.800 331 Q CB 1.940 30.600 28.738 -0.131 0.000 1.304 331 Q HN 0.494 nan 8.270 nan 0.000 0.438 332 N N 2.825 121.470 118.700 -0.092 0.000 2.441 332 N HA -0.030 4.710 4.740 0.000 0.000 0.251 332 N C -0.144 175.344 175.510 -0.037 0.000 1.242 332 N CA 1.200 54.213 53.050 -0.061 0.000 0.898 332 N CB 0.539 39.000 38.487 -0.043 0.000 1.100 332 N HN 0.887 nan 8.380 nan 0.000 0.443 333 D N 0.169 120.547 120.400 -0.036 0.000 3.555 333 D HA -0.249 4.392 4.640 0.000 0.000 0.215 333 D C -1.229 175.056 176.300 -0.025 0.000 1.480 333 D CA 0.772 54.758 54.000 -0.024 0.000 1.126 333 D CB -0.490 40.303 40.800 -0.012 0.000 0.676 333 D HN 0.135 nan 8.370 nan 0.000 0.824 334 V N 0.610 120.515 119.914 -0.015 0.000 2.398 334 V HA 0.589 4.709 4.120 0.000 0.000 0.286 334 V C 0.092 176.184 176.094 -0.004 0.000 1.026 334 V CA -0.695 61.596 62.300 -0.016 0.000 0.868 334 V CB 1.530 33.344 31.823 -0.015 0.000 0.982 334 V HN 0.411 nan 8.190 nan 0.000 0.443 335 V N 6.286 126.193 119.914 -0.012 0.000 2.448 335 V HA 0.455 4.576 4.120 0.000 0.000 0.295 335 V C -0.199 175.876 176.094 -0.033 0.000 1.025 335 V CA -0.587 61.714 62.300 0.000 0.000 0.859 335 V CB 1.775 33.603 31.823 0.009 0.000 0.988 335 V HN 0.650 nan 8.190 nan 0.000 0.431 336 L N 6.560 127.774 121.223 -0.014 0.000 2.270 336 L HA 0.696 5.036 4.340 0.000 0.000 0.286 336 L C -0.470 176.376 176.870 -0.039 0.000 1.059 336 L CA -0.400 54.425 54.840 -0.025 0.000 0.839 336 L CB 0.992 43.049 42.059 -0.004 0.000 1.221 336 L HN 0.617 nan 8.230 nan 0.000 0.431 337 V N -0.645 119.220 119.914 -0.083 0.000 3.012 337 V HA 0.582 4.703 4.120 0.000 0.000 0.307 337 V C -0.832 175.212 176.094 -0.083 0.000 1.166 337 V CA -0.904 61.337 62.300 -0.099 0.000 0.974 337 V CB 2.447 34.123 31.823 -0.246 0.000 1.040 337 V HN 0.417 nan 8.190 nan 0.000 0.428 338 E N 1.137 121.306 120.200 -0.052 0.000 2.191 338 E HA 0.376 4.726 4.350 0.000 0.000 0.274 338 E C -0.495 176.083 176.600 -0.036 0.000 0.948 338 E CA -0.604 55.772 56.400 -0.039 0.000 0.802 338 E CB 2.089 31.777 29.700 -0.020 0.000 1.137 338 E HN 0.848 nan 8.360 nan 0.000 0.397 339 E N 0.755 120.933 120.200 -0.036 0.000 2.406 339 E HA 0.145 4.495 4.350 0.000 0.000 0.247 339 E C 0.689 177.282 176.600 -0.012 0.000 1.160 339 E CA 0.506 56.889 56.400 -0.028 0.000 0.950 339 E CB -0.095 29.585 29.700 -0.033 0.000 0.993 339 E HN 0.847 nan 8.360 nan 0.000 0.472 340 G N 2.155 110.955 108.800 -0.000 0.000 2.624 340 G HA2 -0.153 3.807 3.960 0.000 0.000 0.190 340 G HA3 -0.153 3.807 3.960 0.000 0.000 0.190 340 G C 0.446 175.358 174.900 0.021 0.000 1.008 340 G CA -0.277 44.829 45.100 0.010 0.000 0.731 340 G HN 0.722 nan 8.290 nan 0.000 0.478 341 A N 0.727 123.561 122.820 0.022 0.000 2.366 341 A HA 0.623 4.944 4.320 0.000 0.000 0.250 341 A C 0.976 178.603 177.584 0.073 0.000 1.099 341 A CA 1.289 53.352 52.037 0.043 0.000 0.794 341 A CB -0.015 19.012 19.000 0.044 0.000 1.056 341 A HN 1.663 nan 8.150 nan 0.000 0.499 342 T N -1.007 113.600 114.554 0.087 0.000 2.733 342 T HA 0.559 4.909 4.350 0.000 0.000 0.294 342 T C -0.751 174.055 174.700 0.177 0.000 0.956 342 T CA -0.249 61.910 62.100 0.099 0.000 0.987 342 T CB 0.147 69.047 68.868 0.053 0.000 0.920 342 T HN 0.433 nan 8.240 nan 0.000 0.470 343 F N 2.747 122.685 119.950 -0.021 0.000 2.480 343 F HA 0.720 5.247 4.527 0.000 0.000 0.329 343 F C -0.326 175.432 175.800 -0.069 0.000 1.091 343 F CA -1.414 56.562 58.000 -0.040 0.000 0.972 343 F CB 1.644 40.625 39.000 -0.032 0.000 1.150 343 F HN 0.925 nan 8.300 nan 0.000 0.467 344 A N 6.241 128.679 122.820 -0.638 0.000 2.330 344 A HA 0.782 5.102 4.320 0.000 0.000 0.313 344 A C -1.387 175.787 177.584 -0.684 0.000 1.124 344 A CA -0.496 51.248 52.037 -0.489 0.000 0.774 344 A CB 0.646 19.464 19.000 -0.303 0.000 1.198 344 A HN 0.717 nan 8.150 nan 0.000 0.465 345 I N -0.392 119.896 120.570 -0.470 0.000 2.785 345 I HA 0.881 5.051 4.170 0.000 0.000 0.302 345 I C 0.269 176.242 176.117 -0.239 0.000 1.069 345 I CA -0.884 60.145 61.300 -0.453 0.000 1.045 345 I CB 1.876 39.544 38.000 -0.552 0.000 1.236 345 I HN 0.591 nan 8.210 nan 0.000 0.429 346 G N 3.396 112.092 108.800 -0.174 0.000 2.410 346 G HA2 0.623 4.583 3.960 0.000 0.000 0.330 346 G HA3 0.623 4.583 3.960 0.000 0.000 0.330 346 G C -1.480 173.393 174.900 -0.046 0.000 1.142 346 G CA -0.733 44.312 45.100 -0.092 0.000 0.902 346 G HN 0.809 nan 8.290 nan 0.000 0.491 347 L N 3.208 124.414 121.223 -0.029 0.000 2.276 347 L HA 0.543 4.883 4.340 0.000 0.000 0.286 347 L C -2.153 174.714 176.870 -0.005 0.000 1.024 347 L CA -2.085 52.751 54.840 -0.006 0.000 0.826 347 L CB 1.923 43.977 42.059 -0.008 0.000 1.211 347 L HN 0.251 nan 8.230 nan 0.000 0.422 348 P HA 0.356 nan 4.420 nan 0.000 0.295 348 P C -2.514 174.761 177.300 -0.042 0.000 1.354 348 P CA -1.830 61.260 63.100 -0.018 0.000 0.814 348 P CB 1.446 33.142 31.700 -0.006 0.000 0.935 349 P HA -0.232 nan 4.420 nan 0.000 0.216 349 P C 0.998 178.237 177.300 -0.102 0.000 1.157 349 P CA 1.840 64.913 63.100 -0.046 0.000 0.880 349 P CB -0.071 31.620 31.700 -0.014 0.000 0.791 350 E N -1.391 118.698 120.200 -0.185 0.000 2.472 350 E HA -0.132 4.218 4.350 0.000 0.000 0.200 350 E C 1.613 178.027 176.600 -0.311 0.000 1.046 350 E CA 0.837 57.023 56.400 -0.356 0.000 0.871 350 E CB -0.576 28.685 29.700 -0.731 0.000 0.806 350 E HN 0.114 nan 8.360 nan 0.000 0.533 351 R N -0.461 119.921 120.500 -0.196 0.000 2.397 351 R HA 0.269 4.610 4.340 0.000 0.000 0.241 351 R C -0.617 175.597 176.300 -0.142 0.000 0.914 351 R CA -0.204 55.786 56.100 -0.184 0.000 1.071 351 R CB -0.010 30.211 30.300 -0.132 0.000 1.116 351 R HN 0.129 nan 8.270 nan 0.000 0.524 352 C N 0.587 119.820 119.300 -0.111 0.000 2.466 352 C HA 0.399 4.860 4.460 0.000 0.000 0.379 352 C C 0.079 174.985 174.990 -0.141 0.000 1.251 352 C CA -0.564 58.432 59.018 -0.035 0.000 2.263 352 C CB 0.262 27.992 27.740 -0.017 0.000 2.511 352 C HN 0.469 nan 8.230 nan 0.000 0.573 353 H N 0.583 119.598 119.070 -0.091 0.000 2.616 353 H HA 0.784 5.340 4.556 0.000 0.000 0.353 353 H C -0.736 174.407 175.328 -0.308 0.000 1.170 353 H CA -0.602 55.313 56.048 -0.222 0.000 1.212 353 H CB 1.129 30.785 29.762 -0.176 0.000 1.653 353 H HN 0.444 nan 8.280 nan 0.000 0.537 354 L N 2.440 123.392 121.223 -0.452 0.000 2.476 354 L HA 0.446 4.786 4.340 0.000 0.000 0.269 354 L C -1.929 174.628 176.870 -0.521 0.000 0.965 354 L CA -0.339 54.309 54.840 -0.319 0.000 0.845 354 L CB 0.567 42.545 42.059 -0.135 0.000 1.259 354 L HN 0.482 nan 8.230 nan 0.000 0.403 355 F N 3.699 123.714 119.950 0.109 0.000 2.482 355 F HA 0.633 5.160 4.527 0.000 0.000 0.331 355 F C 0.747 176.570 175.800 0.039 0.000 1.115 355 F CA -0.760 57.283 58.000 0.073 0.000 0.955 355 F CB 1.399 40.430 39.000 0.052 0.000 1.136 355 F HN 0.334 nan 8.300 nan 0.000 0.452 356 R N 1.028 121.634 120.500 0.177 0.000 2.893 356 R HA 0.028 4.368 4.340 0.000 0.000 0.279 356 R C 1.295 177.655 176.300 0.100 0.000 1.076 356 R CA -0.410 55.752 56.100 0.104 0.000 1.203 356 R CB 0.355 30.701 30.300 0.076 0.000 1.137 356 R HN 0.781 nan 8.270 nan 0.000 0.541 357 E N 0.884 121.119 120.200 0.058 0.000 2.265 357 E HA -0.190 4.160 4.350 0.000 0.000 0.196 357 E C 0.654 177.268 176.600 0.024 0.000 0.996 357 E CA 1.357 57.778 56.400 0.036 0.000 0.832 357 E CB 0.087 29.800 29.700 0.022 0.000 0.756 357 E HN 0.561 nan 8.360 nan 0.000 0.491 358 D N -1.565 118.856 120.400 0.034 0.000 2.340 358 D HA 0.022 4.663 4.640 0.000 0.000 0.220 358 D C 1.303 177.619 176.300 0.027 0.000 1.039 358 D CA 0.825 54.838 54.000 0.022 0.000 0.866 358 D CB 0.453 41.267 40.800 0.023 0.000 0.913 358 D HN 0.305 nan 8.370 nan 0.000 0.523 359 G N 0.647 109.478 108.800 0.052 0.000 2.299 359 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 359 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 359 G C 0.623 175.626 174.900 0.172 0.000 1.027 359 G CA 0.447 45.576 45.100 0.049 0.000 0.619 359 G HN 0.768 nan 8.290 nan 0.000 0.513 360 T N -0.037 114.613 114.554 0.160 0.000 2.932 360 T HA 0.631 4.981 4.350 0.000 0.000 0.312 360 T C 0.493 175.360 174.700 0.278 0.000 1.071 360 T CA 0.738 62.954 62.100 0.192 0.000 1.128 360 T CB 1.812 70.747 68.868 0.113 0.000 0.984 360 T HN 1.812 nan 8.240 nan 0.000 0.549 361 A N 1.419 124.406 122.820 0.279 0.000 2.303 361 A HA 0.563 4.883 4.320 0.000 0.000 0.317 361 A C 0.319 177.914 177.584 0.018 0.000 1.149 361 A CA -0.973 51.139 52.037 0.125 0.000 0.822 361 A CB 0.471 19.564 19.000 0.156 0.000 1.131 361 A HN 1.060 nan 8.150 nan 0.000 0.493 362 C N 2.266 121.519 119.300 -0.078 0.000 2.322 362 C HA 0.447 4.908 4.460 0.000 0.000 0.343 362 C C 0.964 175.930 174.990 -0.041 0.000 1.190 362 C CA -0.548 58.445 59.018 -0.042 0.000 1.704 362 C CB -1.111 26.598 27.740 -0.050 0.000 2.293 362 C HN 0.942 nan 8.230 nan 0.000 0.523 363 R N 3.379 123.876 120.500 -0.005 0.000 2.486 363 R HA -0.066 4.275 4.340 0.000 0.000 0.304 363 R C 0.191 176.488 176.300 -0.004 0.000 0.913 363 R CA 0.943 57.044 56.100 0.003 0.000 1.124 363 R CB -0.036 30.251 30.300 -0.022 0.000 0.891 363 R HN 0.675 nan 8.270 nan 0.000 0.410 364 R N 4.834 125.362 120.500 0.046 0.000 2.442 364 R HA 0.062 4.403 4.340 0.000 0.000 0.291 364 R C 0.582 176.920 176.300 0.063 0.000 1.069 364 R CA -0.101 56.035 56.100 0.060 0.000 1.022 364 R CB 0.469 30.832 30.300 0.105 0.000 0.976 364 R HN 0.668 nan 8.270 nan 0.000 0.443 365 L N 1.464 122.715 121.223 0.047 0.000 2.554 365 L HA 0.095 4.435 4.340 0.000 0.000 0.225 365 L C 0.747 177.661 176.870 0.072 0.000 1.104 365 L CA -0.123 54.730 54.840 0.021 0.000 0.866 365 L CB -0.278 41.785 42.059 0.007 0.000 1.047 365 L HN 0.584 nan 8.230 nan 0.000 0.468 366 H N 2.688 121.771 119.070 0.021 0.000 2.929 366 H HA 0.100 4.657 4.556 0.001 0.000 0.317 366 H C -0.073 175.295 175.328 0.068 0.000 1.031 366 H CA -0.240 55.816 56.048 0.013 0.000 1.466 366 H CB 0.511 30.256 29.762 -0.028 0.000 1.482 366 H HN -0.170 nan 8.280 nan 0.000 0.561 367 K N 5.199 125.371 120.400 -0.379 0.000 2.349 367 K HA 0.122 4.443 4.320 0.000 0.000 0.288 367 K C -0.031 176.293 176.600 -0.460 0.000 1.058 367 K CA -0.193 55.930 56.287 -0.273 0.000 0.953 367 K CB 0.653 33.047 32.500 -0.177 0.000 0.997 367 K HN 0.682 nan 8.250 nan 0.000 0.477 368 E N 3.576 123.617 120.200 -0.266 0.000 2.202 368 E HA 0.328 4.679 4.350 0.000 0.000 0.272 368 E C -2.159 174.297 176.600 -0.241 0.000 0.951 368 E CA -2.028 54.102 56.400 -0.452 0.000 0.813 368 E CB 1.368 30.412 29.700 -1.093 0.000 1.151 368 E HN 0.345 nan 8.360 nan 0.000 0.398 369 P HA 0.103 nan 4.420 nan 0.000 0.271 369 P C 0.550 177.902 177.300 0.087 0.000 1.216 369 P CA 0.264 63.360 63.100 -0.008 0.000 0.771 369 P CB 0.761 32.474 31.700 0.023 0.000 0.864 370 G N 1.073 109.923 108.800 0.083 0.000 2.176 370 G HA2 -0.156 3.804 3.960 0.000 0.000 0.232 370 G HA3 -0.156 3.804 3.960 0.000 0.000 0.232 370 G C -0.264 174.717 174.900 0.135 0.000 0.986 370 G CA -0.066 45.100 45.100 0.111 0.000 0.643 370 G HN 0.588 nan 8.290 nan 0.000 0.522 371 V N 0.975 120.977 119.914 0.147 0.000 2.588 371 V HA 0.809 4.929 4.120 0.000 0.000 0.304 371 V C 0.679 176.835 176.094 0.103 0.000 1.042 371 V CA -0.577 61.825 62.300 0.169 0.000 0.877 371 V CB 1.640 33.649 31.823 0.310 0.000 0.996 371 V HN 1.247 nan 8.190 nan 0.000 0.425 372 A N 3.948 126.813 122.820 0.075 0.000 2.524 372 A HA 0.607 4.928 4.320 0.000 0.000 0.250 372 A C 0.554 178.145 177.584 0.013 0.000 1.078 372 A CA 0.479 52.538 52.037 0.038 0.000 0.761 372 A CB -0.011 19.009 19.000 0.033 0.000 1.012 372 A HN 1.274 nan 8.150 nan 0.000 0.500 373 S N 1.585 117.279 115.700 -0.009 0.000 2.632 373 S HA 0.841 5.311 4.470 0.000 0.000 0.289 373 S C 0.122 174.697 174.600 -0.043 0.000 1.115 373 S CA -0.247 57.925 58.200 -0.047 0.000 0.889 373 S CB 1.374 64.537 63.200 -0.062 0.000 1.116 373 S HN 1.895 nan 8.310 nan 0.000 0.486 374 A N 1.692 124.478 122.820 -0.057 0.000 2.281 374 A HA 0.752 5.072 4.320 0.000 0.000 0.271 374 A C 0.845 178.408 177.584 -0.036 0.000 1.196 374 A CA 0.384 52.395 52.037 -0.043 0.000 0.807 374 A CB -1.228 17.743 19.000 -0.048 0.000 1.138 374 A HN 2.061 nan 8.150 nan 0.000 0.506 375 S N 0.000 115.683 115.700 -0.029 0.000 2.498 375 S HA 0.000 4.470 4.470 0.000 0.000 0.327 375 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 375 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517