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 1x0v_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKKVCIVGS GNWGSAIAKI VGGNAAQLAQ FDPRVTXWVF EEDIGGKKLT DATA SEQUENCE EIINTQHENV KYLPGHKLPP NVVAVPDVVQ AAEDADILIF VVPHQFIGKI DATA SEQUENCE CDQLKGHLKA NATGISLIKG VDEGPNGLKL ISEVIGERLG IPXSVLXGAN DATA SEQUENCE IASEVADEKF CETTIGCKDP AQGQLLKELX QTPNFRITVV QEVDTVEICG DATA SEQUENCE ALKNVVAVGA GFCDGLGFGD NTKAAVIRLG LXEXIAFAKL FCSGPVSSAT DATA SEQUENCE FLESCGVADL ITTCYGGRNR KVAEAFARTG KSIEQLEKEL LNGQKLQGPE DATA SEQUENCE TARELYSILQ HKGLVDKFPL FXAVYKVCYE GQPVGEFIHC LQNHPEH 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 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 S N 1.209 116.883 115.700 -0.043 0.000 2.572 3 S HA 0.441 4.914 4.470 0.005 0.000 0.279 3 S C -0.165 174.425 174.600 -0.018 0.000 1.341 3 S CA -0.346 57.819 58.200 -0.059 0.000 1.043 3 S CB 0.331 63.508 63.200 -0.038 0.000 0.887 3 S HN 0.586 nan 8.310 nan 0.000 0.516 4 K N 2.318 122.713 120.400 -0.008 0.000 2.322 4 K HA 0.256 4.579 4.320 0.005 0.000 0.283 4 K C -0.028 176.657 176.600 0.142 0.000 1.042 4 K CA -0.093 56.246 56.287 0.087 0.000 0.958 4 K CB 0.640 33.243 32.500 0.172 0.000 0.984 4 K HN 0.626 nan 8.250 nan 0.000 0.473 5 K N 1.655 122.106 120.400 0.085 0.000 2.172 5 K HA 0.325 4.648 4.320 0.005 0.000 0.276 5 K C -0.346 176.281 176.600 0.044 0.000 1.013 5 K CA -0.644 55.680 56.287 0.060 0.000 0.913 5 K CB 1.304 33.822 32.500 0.030 0.000 1.055 5 K HN 0.190 nan 8.250 nan 0.000 0.461 6 V N 2.540 122.462 119.914 0.013 0.000 2.555 6 V HA 0.275 4.398 4.120 0.005 0.000 0.302 6 V C -0.585 175.471 176.094 -0.065 0.000 1.038 6 V CA -0.951 61.322 62.300 -0.044 0.000 0.887 6 V CB 1.616 33.376 31.823 -0.104 0.000 0.991 6 V HN 0.915 nan 8.190 nan 0.000 0.434 7 C N 6.720 125.963 119.300 -0.095 0.000 2.369 7 C HA 0.665 5.128 4.460 0.005 0.000 0.322 7 C C -0.261 174.640 174.990 -0.148 0.000 1.258 7 C CA -0.542 58.420 59.018 -0.094 0.000 1.487 7 C CB -0.240 27.451 27.740 -0.081 0.000 2.165 7 C HN 0.835 nan 8.230 nan 0.000 0.483 8 I N 6.836 127.341 120.570 -0.108 0.000 2.291 8 I HA 0.229 4.402 4.170 0.005 0.000 0.290 8 I C -0.113 175.981 176.117 -0.038 0.000 1.050 8 I CA -0.216 61.008 61.300 -0.126 0.000 1.245 8 I CB 1.280 39.205 38.000 -0.125 0.000 1.405 8 I HN 0.392 nan 8.210 nan 0.000 0.478 9 V N 6.537 126.407 119.914 -0.073 0.000 2.313 9 V HA 0.678 4.802 4.120 0.005 0.000 0.252 9 V C 0.654 176.892 176.094 0.240 0.000 1.112 9 V CA -0.158 62.222 62.300 0.134 0.000 0.984 9 V CB -0.175 31.647 31.823 -0.002 0.000 1.157 9 V HN 1.031 nan 8.190 nan 0.000 0.493 10 G N 3.366 112.330 108.800 0.274 0.000 2.307 10 G HA2 0.321 4.284 3.960 0.005 0.000 0.348 10 G HA3 0.321 4.284 3.960 0.005 0.000 0.348 10 G C -0.336 174.552 174.900 -0.021 0.000 1.603 10 G CA -0.140 45.058 45.100 0.162 0.000 0.961 10 G HN 1.035 nan 8.290 nan 0.000 0.686 11 S N -0.358 115.271 115.700 -0.118 0.000 3.093 11 S HA 0.584 5.057 4.470 0.005 0.000 0.251 11 S C 1.073 175.529 174.600 -0.240 0.000 0.905 11 S CA 0.792 58.891 58.200 -0.169 0.000 1.124 11 S CB 0.331 63.404 63.200 -0.212 0.000 1.124 11 S HN 1.859 nan 8.310 nan 0.000 0.574 12 G N 2.341 111.013 108.800 -0.214 0.000 2.580 12 G HA2 0.183 4.147 3.960 0.005 0.000 0.225 12 G HA3 0.183 4.147 3.960 0.005 0.000 0.225 12 G C 0.782 175.718 174.900 0.061 0.000 1.521 12 G CA -0.032 44.930 45.100 -0.231 0.000 1.068 12 G HN 0.365 nan 8.290 nan 0.000 0.564 13 N N -1.146 117.660 118.700 0.177 0.000 2.039 13 N HA -0.122 4.621 4.740 0.005 0.000 0.193 13 N C 1.961 177.629 175.510 0.264 0.000 1.044 13 N CA 1.423 54.604 53.050 0.218 0.000 0.847 13 N CB -0.092 38.507 38.487 0.187 0.000 1.030 13 N HN 0.704 nan 8.380 nan 0.000 0.422 14 W N 1.386 122.686 121.300 0.000 0.000 2.379 14 W HA -0.082 4.580 4.660 0.004 0.000 0.307 14 W C 2.143 178.637 176.519 -0.041 0.000 1.200 14 W CA 1.000 58.333 57.345 -0.021 0.000 1.297 14 W CB -0.317 29.138 29.460 -0.007 0.000 1.140 14 W HN 0.149 nan 8.180 nan 0.000 0.507 15 G N 0.174 108.984 108.800 0.016 0.000 2.440 15 G HA2 -0.303 3.660 3.960 0.005 0.000 0.218 15 G HA3 -0.303 3.660 3.960 0.005 0.000 0.218 15 G C 1.487 176.296 174.900 -0.153 0.000 1.154 15 G CA 1.383 46.387 45.100 -0.160 0.000 0.767 15 G HN 0.296 nan 8.290 nan 0.000 0.552 16 S N 0.867 116.537 115.700 -0.051 0.000 2.387 16 S HA 0.098 4.571 4.470 0.005 0.000 0.226 16 S C 2.758 177.315 174.600 -0.072 0.000 1.026 16 S CA 1.009 59.187 58.200 -0.037 0.000 0.972 16 S CB -0.261 62.965 63.200 0.044 0.000 0.814 16 S HN 0.584 nan 8.310 nan 0.000 0.477 17 A N 1.179 123.972 122.820 -0.045 0.000 1.930 17 A HA -0.011 4.312 4.320 0.005 0.000 0.217 17 A C 2.041 179.462 177.584 -0.271 0.000 1.175 17 A CA 1.043 53.028 52.037 -0.087 0.000 0.627 17 A CB -0.589 18.480 19.000 0.116 0.000 0.815 17 A HN 0.393 nan 8.150 nan 0.000 0.443 18 I N 0.042 120.340 120.570 -0.454 0.000 2.226 18 I HA -0.220 3.953 4.170 0.005 0.000 0.245 18 I C 2.770 178.666 176.117 -0.367 0.000 1.100 18 I CA 1.229 62.174 61.300 -0.591 0.000 1.374 18 I CB -0.337 37.210 38.000 -0.755 0.000 1.057 18 I HN 0.316 nan 8.210 nan 0.000 0.413 19 A N -0.305 122.357 122.820 -0.264 0.000 1.978 19 A HA -0.255 4.068 4.320 0.005 0.000 0.220 19 A C 2.336 179.824 177.584 -0.161 0.000 1.170 19 A CA 1.699 53.626 52.037 -0.183 0.000 0.636 19 A CB -0.526 18.401 19.000 -0.122 0.000 0.810 19 A HN 0.379 nan 8.150 nan 0.000 0.448 20 K N -0.483 119.819 120.400 -0.163 0.000 2.002 20 K HA -0.072 4.251 4.320 0.005 0.000 0.209 20 K C 1.851 178.354 176.600 -0.162 0.000 1.048 20 K CA 1.631 57.836 56.287 -0.138 0.000 0.930 20 K CB -0.363 32.050 32.500 -0.145 0.000 0.714 20 K HN 0.531 nan 8.250 nan 0.000 0.438 21 I N 0.603 121.034 120.570 -0.233 0.000 2.142 21 I HA -0.280 3.893 4.170 0.005 0.000 0.240 21 I C 2.271 178.267 176.117 -0.202 0.000 1.078 21 I CA 1.159 62.313 61.300 -0.244 0.000 1.343 21 I CB -0.243 37.518 38.000 -0.399 0.000 1.046 21 I HN -0.036 nan 8.210 nan 0.000 0.405 22 V N 0.894 120.669 119.914 -0.232 0.000 2.358 22 V HA -0.170 3.953 4.120 0.005 0.000 0.246 22 V C 2.571 178.563 176.094 -0.170 0.000 1.047 22 V CA 2.084 64.248 62.300 -0.227 0.000 1.035 22 V CB -1.282 30.389 31.823 -0.254 0.000 0.658 22 V HN 0.570 nan 8.190 nan 0.000 0.452 23 G N 0.030 108.746 108.800 -0.140 0.000 2.422 23 G HA2 -0.157 3.806 3.960 0.005 0.000 0.218 23 G HA3 -0.157 3.806 3.960 0.005 0.000 0.218 23 G C 1.597 176.450 174.900 -0.077 0.000 1.146 23 G CA 1.000 46.041 45.100 -0.098 0.000 0.769 23 G HN 0.578 nan 8.290 nan 0.000 0.547 24 G N 0.617 109.368 108.800 -0.081 0.000 2.404 24 G HA2 -0.187 3.776 3.960 0.005 0.000 0.215 24 G HA3 -0.187 3.776 3.960 0.005 0.000 0.215 24 G C 1.660 176.539 174.900 -0.036 0.000 1.174 24 G CA 0.955 46.023 45.100 -0.053 0.000 0.780 24 G HN 0.542 nan 8.290 nan 0.000 0.537 25 N N 0.833 119.501 118.700 -0.053 0.000 2.120 25 N HA -0.069 4.674 4.740 0.005 0.000 0.188 25 N C 2.529 178.057 175.510 0.030 0.000 1.024 25 N CA 0.824 53.864 53.050 -0.018 0.000 0.852 25 N CB -0.145 38.304 38.487 -0.063 0.000 1.003 25 N HN 0.340 nan 8.380 nan 0.000 0.424 26 A N 1.007 123.817 122.820 -0.017 0.000 1.972 26 A HA -0.022 4.301 4.320 0.005 0.000 0.219 26 A C 2.237 179.865 177.584 0.074 0.000 1.169 26 A CA 1.677 53.753 52.037 0.065 0.000 0.635 26 A CB -0.613 18.387 19.000 -0.000 0.000 0.810 26 A HN 0.369 nan 8.150 nan 0.000 0.446 27 A N -0.345 122.490 122.820 0.026 0.000 2.067 27 A HA -0.060 4.263 4.320 0.005 0.000 0.217 27 A C 2.069 179.670 177.584 0.028 0.000 1.156 27 A CA 1.416 53.463 52.037 0.018 0.000 0.683 27 A CB -0.360 18.636 19.000 -0.008 0.000 0.808 27 A HN 0.772 nan 8.150 nan 0.000 0.455 28 Q N -0.854 118.970 119.800 0.039 0.000 2.319 28 Q HA 0.332 4.675 4.340 0.005 0.000 0.209 28 Q C -0.364 175.672 176.000 0.060 0.000 0.884 28 Q CA 0.029 55.856 55.803 0.040 0.000 0.938 28 Q CB -0.036 28.721 28.738 0.033 0.000 1.098 28 Q HN 0.485 nan 8.270 nan 0.000 0.517 29 L N 1.271 122.555 121.223 0.101 0.000 2.325 29 L HA 0.551 4.894 4.340 0.005 0.000 0.281 29 L C 0.738 177.644 176.870 0.061 0.000 1.004 29 L CA -0.595 54.309 54.840 0.106 0.000 0.823 29 L CB 1.691 43.885 42.059 0.225 0.000 1.236 29 L HN 0.098 nan 8.230 nan 0.000 0.415 30 A N 2.695 125.512 122.820 -0.005 0.000 2.024 30 A HA -0.163 4.160 4.320 0.005 0.000 0.220 30 A C 1.968 179.488 177.584 -0.106 0.000 1.164 30 A CA 1.346 53.361 52.037 -0.037 0.000 0.643 30 A CB -0.282 18.695 19.000 -0.040 0.000 0.806 30 A HN 0.871 nan 8.150 nan 0.000 0.451 31 Q N -1.223 118.434 119.800 -0.239 0.000 2.472 31 Q HA 0.056 4.399 4.340 0.005 0.000 0.208 31 Q C -0.563 175.084 176.000 -0.589 0.000 0.958 31 Q CA 0.411 55.951 55.803 -0.438 0.000 0.932 31 Q CB -0.342 28.040 28.738 -0.593 0.000 1.007 31 Q HN 0.567 nan 8.270 nan 0.000 0.508 32 F N 1.723 121.666 119.950 -0.011 0.000 2.467 32 F HA 0.294 4.824 4.527 0.004 0.000 0.336 32 F C 0.305 176.095 175.800 -0.017 0.000 1.123 32 F CA -1.377 56.614 58.000 -0.016 0.000 0.964 32 F CB 1.412 40.401 39.000 -0.019 0.000 1.136 32 F HN -0.126 nan 8.300 nan 0.000 0.447 33 D N 5.552 126.046 120.400 0.156 0.000 2.458 33 D HA 0.013 4.656 4.640 0.005 0.000 0.243 33 D C -1.387 174.960 176.300 0.079 0.000 1.146 33 D CA -1.201 52.847 54.000 0.080 0.000 0.877 33 D CB 1.596 42.430 40.800 0.056 0.000 1.176 33 D HN 0.252 nan 8.370 nan 0.000 0.461 34 P HA -0.108 nan 4.420 nan 0.000 0.226 34 P C 0.500 177.805 177.300 0.008 0.000 1.153 34 P CA 0.463 63.580 63.100 0.028 0.000 0.777 34 P CB 0.307 32.017 31.700 0.016 0.000 0.794 35 R N 1.059 121.565 120.500 0.011 0.000 2.242 35 R HA 0.347 4.690 4.340 0.005 0.000 0.334 35 R C -1.044 175.254 176.300 -0.003 0.000 1.071 35 R CA -0.200 55.901 56.100 0.001 0.000 0.922 35 R CB 0.227 30.530 30.300 0.005 0.000 1.023 35 R HN -0.153 nan 8.270 nan 0.000 0.458 36 V N 5.214 125.117 119.914 -0.017 0.000 2.384 36 V HA 0.226 4.349 4.120 0.005 0.000 0.287 36 V C 0.615 176.694 176.094 -0.024 0.000 1.020 36 V CA -0.654 61.627 62.300 -0.032 0.000 0.850 36 V CB 1.533 33.320 31.823 -0.061 0.000 0.987 36 V HN 0.956 nan 8.190 nan 0.000 0.436 40 V N 7.849 127.251 119.914 -0.854 0.000 2.334 40 V HA 0.278 4.401 4.120 0.005 0.000 0.281 40 V C -0.089 175.369 176.094 -1.060 0.000 1.016 40 V CA -0.736 61.067 62.300 -0.829 0.000 0.832 40 V CB 1.046 32.651 31.823 -0.364 0.000 0.999 40 V HN 0.383 nan 8.190 nan 0.000 0.439 41 F N 4.565 123.703 119.950 -1.354 0.000 2.518 41 F HA 0.250 4.780 4.527 0.005 0.000 0.375 41 F C 0.902 176.521 175.800 -0.301 0.000 1.097 41 F CA -0.098 57.464 58.000 -0.729 0.000 1.108 41 F CB 0.231 38.959 39.000 -0.453 0.000 1.078 41 F HN 0.639 nan 8.300 nan 0.000 0.564 42 E N 4.882 124.733 120.200 -0.580 0.000 2.534 42 E HA -0.003 4.350 4.350 0.005 0.000 0.264 42 E C -0.835 175.621 176.600 -0.240 0.000 0.981 42 E CA 0.805 56.993 56.400 -0.354 0.000 0.948 42 E CB 0.377 29.895 29.700 -0.304 0.000 0.934 42 E HN 0.766 nan 8.360 nan 0.000 0.459 43 E N 2.423 122.584 120.200 -0.066 0.000 2.408 43 E HA 0.297 4.650 4.350 0.005 0.000 0.275 43 E C -1.311 175.299 176.600 0.016 0.000 0.935 43 E CA -0.946 55.475 56.400 0.034 0.000 0.775 43 E CB 1.337 31.118 29.700 0.134 0.000 1.277 43 E HN 0.419 nan 8.360 nan 0.000 0.455 44 D N 1.783 122.202 120.400 0.031 0.000 2.373 44 D HA 0.317 4.960 4.640 0.005 0.000 0.227 44 D C -0.778 175.535 176.300 0.022 0.000 1.091 44 D CA -0.272 53.738 54.000 0.016 0.000 0.840 44 D CB 1.002 41.811 40.800 0.015 0.000 1.060 44 D HN 0.168 nan 8.370 nan 0.000 0.502 45 I N 1.137 121.714 120.570 0.012 0.000 2.460 45 I HA 0.252 4.425 4.170 0.005 0.000 0.277 45 I C 1.015 177.130 176.117 -0.002 0.000 1.057 45 I CA -0.270 61.034 61.300 0.007 0.000 1.179 45 I CB 1.320 39.324 38.000 0.006 0.000 1.329 45 I HN 0.586 nan 8.210 nan 0.000 0.478 46 G N 4.264 113.063 108.800 -0.002 0.000 2.225 46 G HA2 0.001 3.964 3.960 0.005 0.000 0.264 46 G HA3 0.001 3.964 3.960 0.005 0.000 0.264 46 G C 0.876 175.773 174.900 -0.005 0.000 1.060 46 G CA 0.288 45.385 45.100 -0.005 0.000 0.833 46 G HN 1.542 nan 8.290 nan 0.000 0.498 47 G N -1.372 107.426 108.800 -0.002 0.000 2.272 47 G HA2 -0.136 3.827 3.960 0.005 0.000 0.280 47 G HA3 -0.136 3.827 3.960 0.005 0.000 0.280 47 G C 0.077 174.973 174.900 -0.008 0.000 1.067 47 G CA 1.199 46.297 45.100 -0.004 0.000 0.902 47 G HN 1.227 nan 8.290 nan 0.000 0.500 48 K N -0.722 119.673 120.400 -0.009 0.000 2.551 48 K HA 0.400 4.723 4.320 0.005 0.000 0.269 48 K C -0.321 176.270 176.600 -0.015 0.000 0.949 48 K CA -1.175 55.104 56.287 -0.014 0.000 0.849 48 K CB 1.788 34.279 32.500 -0.016 0.000 1.411 48 K HN 0.068 nan 8.250 nan 0.000 0.432 49 K N 1.903 122.290 120.400 -0.022 0.000 2.249 49 K HA 0.109 4.432 4.320 0.005 0.000 0.280 49 K C 0.952 177.536 176.600 -0.027 0.000 1.033 49 K CA -0.397 55.873 56.287 -0.029 0.000 0.946 49 K CB 1.180 33.658 32.500 -0.037 0.000 1.005 49 K HN 0.422 nan 8.250 nan 0.000 0.469 50 L N 3.797 125.007 121.223 -0.022 0.000 2.042 50 L HA -0.228 4.115 4.340 0.005 0.000 0.210 50 L C 2.279 179.131 176.870 -0.029 0.000 1.076 50 L CA 2.372 57.207 54.840 -0.008 0.000 0.749 50 L CB -1.031 41.041 42.059 0.021 0.000 0.893 50 L HN 0.928 nan 8.230 nan 0.000 0.432 51 T N -3.557 110.966 114.554 -0.052 0.000 2.788 51 T HA -0.187 4.166 4.350 0.005 0.000 0.268 51 T C 1.628 176.300 174.700 -0.047 0.000 1.044 51 T CA 1.445 63.512 62.100 -0.056 0.000 1.139 51 T CB -0.636 68.192 68.868 -0.066 0.000 0.867 51 T HN 0.556 nan 8.240 nan 0.000 0.454 52 E N 0.853 121.026 120.200 -0.045 0.000 2.204 52 E HA 0.037 4.390 4.350 0.005 0.000 0.194 52 E C 2.173 178.735 176.600 -0.063 0.000 0.989 52 E CA 0.898 57.270 56.400 -0.047 0.000 0.824 52 E CB -0.295 29.382 29.700 -0.038 0.000 0.756 52 E HN 0.574 nan 8.360 nan 0.000 0.477 53 I N 0.895 121.431 120.570 -0.056 0.000 2.233 53 I HA -0.230 3.943 4.170 0.005 0.000 0.243 53 I C 2.364 178.426 176.117 -0.091 0.000 1.093 53 I CA 0.929 62.191 61.300 -0.063 0.000 1.380 53 I CB -0.131 37.848 38.000 -0.036 0.000 1.067 53 I HN 0.068 nan 8.210 nan 0.000 0.413 54 I N 0.990 121.519 120.570 -0.067 0.000 2.179 54 I HA -0.292 3.881 4.170 0.005 0.000 0.242 54 I C 1.960 177.997 176.117 -0.133 0.000 1.088 54 I CA 1.336 62.600 61.300 -0.060 0.000 1.357 54 I CB -0.440 37.549 38.000 -0.018 0.000 1.051 54 I HN 0.293 nan 8.210 nan 0.000 0.409 55 N N -0.074 118.555 118.700 -0.119 0.000 2.459 55 N HA -0.071 4.672 4.740 0.005 0.000 0.181 55 N C 1.608 176.915 175.510 -0.338 0.000 1.046 55 N CA 1.141 54.111 53.050 -0.132 0.000 0.904 55 N CB -0.097 38.370 38.487 -0.034 0.000 0.964 55 N HN 0.354 nan 8.380 nan 0.000 0.444 56 T N -0.019 114.338 114.554 -0.328 0.000 3.021 56 T HA 0.100 4.453 4.350 0.005 0.000 0.245 56 T C 1.557 176.020 174.700 -0.394 0.000 1.028 56 T CA 0.524 62.446 62.100 -0.296 0.000 1.139 56 T CB 0.278 69.061 68.868 -0.142 0.000 0.884 56 T HN 0.142 nan 8.240 nan 0.000 0.457 57 Q N -0.140 119.456 119.800 -0.340 0.000 2.247 57 Q HA 0.151 4.494 4.340 0.005 0.000 0.211 57 Q C -0.635 175.266 176.000 -0.165 0.000 0.861 57 Q CA -0.165 55.512 55.803 -0.210 0.000 0.949 57 Q CB 0.462 29.146 28.738 -0.091 0.000 1.115 57 Q HN 0.445 nan 8.270 nan 0.000 0.507 58 H N 0.861 119.933 119.070 0.003 0.000 2.677 58 H HA -0.173 4.386 4.556 0.005 0.000 0.321 58 H C -0.691 174.645 175.328 0.013 0.000 1.171 58 H CA 1.556 57.607 56.048 0.005 0.000 1.139 58 H CB -1.955 27.808 29.762 0.003 0.000 1.515 58 H HN 0.581 nan 8.280 nan 0.000 0.423 59 E N -0.782 119.454 120.200 0.060 0.000 2.390 59 E HA 0.374 4.727 4.350 0.005 0.000 0.280 59 E C -0.870 175.759 176.600 0.049 0.000 0.992 59 E CA -0.912 55.526 56.400 0.062 0.000 0.790 59 E CB 1.639 31.367 29.700 0.047 0.000 1.248 59 E HN 0.235 nan 8.360 nan 0.000 0.447 60 N N 2.274 121.018 118.700 0.073 0.000 2.679 60 N HA 0.116 4.859 4.740 0.005 0.000 0.302 60 N C 0.887 176.458 175.510 0.100 0.000 1.941 60 N CA -0.017 53.093 53.050 0.100 0.000 0.875 60 N CB 1.106 39.671 38.487 0.130 0.000 1.278 60 N HN 0.451 nan 8.380 nan 0.000 0.490 61 V N -1.039 118.904 119.914 0.048 0.000 2.688 61 V HA -0.226 3.897 4.120 0.005 0.000 0.256 61 V C 2.224 178.297 176.094 -0.036 0.000 1.084 61 V CA 1.472 63.782 62.300 0.017 0.000 1.103 61 V CB -0.655 31.164 31.823 -0.006 0.000 0.688 61 V HN 0.428 nan 8.190 nan 0.000 0.480 62 K N -0.377 119.969 120.400 -0.089 0.000 2.097 62 K HA -0.151 4.172 4.320 0.005 0.000 0.206 62 K C 1.933 178.259 176.600 -0.456 0.000 1.049 62 K CA 2.160 58.266 56.287 -0.303 0.000 0.933 62 K CB -0.279 31.959 32.500 -0.437 0.000 0.717 62 K HN 0.627 nan 8.250 nan 0.000 0.442 63 Y N -0.935 119.381 120.300 0.028 0.000 2.524 63 Y HA 0.200 4.753 4.550 0.005 0.000 0.270 63 Y C 0.150 176.081 175.900 0.053 0.000 1.094 63 Y CA -0.447 57.675 58.100 0.036 0.000 1.276 63 Y CB 0.777 39.257 38.460 0.033 0.000 1.130 63 Y HN -0.036 nan 8.280 nan 0.000 0.536 64 L N 2.352 123.683 121.223 0.180 0.000 2.462 64 L HA 0.539 4.882 4.340 0.005 0.000 0.255 64 L C -3.068 173.891 176.870 0.149 0.000 1.076 64 L CA -2.475 52.465 54.840 0.166 0.000 0.920 64 L CB 0.682 42.837 42.059 0.159 0.000 1.214 64 L HN -0.247 nan 8.230 nan 0.000 0.472 65 P HA 0.371 nan 4.420 nan 0.000 0.271 65 P C 0.735 178.046 177.300 0.018 0.000 1.216 65 P CA 0.516 63.643 63.100 0.046 0.000 0.771 65 P CB 0.934 32.645 31.700 0.017 0.000 0.864 66 G N 0.711 109.466 108.800 -0.076 0.000 2.143 66 G HA2 -0.175 3.789 3.960 0.005 0.000 0.248 66 G HA3 -0.175 3.789 3.960 0.005 0.000 0.248 66 G C -0.025 174.567 174.900 -0.512 0.000 0.991 66 G CA -0.230 44.714 45.100 -0.261 0.000 0.689 66 G HN 0.724 nan 8.290 nan 0.000 0.522 67 H N -0.799 118.283 119.070 0.021 0.000 2.930 67 H HA 0.460 5.019 4.556 0.006 0.000 0.371 67 H C -0.260 175.083 175.328 0.026 0.000 1.169 67 H CA -0.732 55.329 56.048 0.022 0.000 1.157 67 H CB 1.759 31.534 29.762 0.022 0.000 1.789 67 H HN 0.022 nan 8.280 nan 0.000 0.547 68 K N 1.594 122.085 120.400 0.152 0.000 2.090 68 K HA 0.483 4.806 4.320 0.005 0.000 0.249 68 K C 0.095 176.755 176.600 0.101 0.000 0.995 68 K CA -0.710 55.643 56.287 0.110 0.000 0.914 68 K CB 1.473 34.026 32.500 0.088 0.000 1.057 68 K HN 0.417 nan 8.250 nan 0.000 0.462 69 L N 1.888 123.166 121.223 0.091 0.000 2.330 69 L HA 0.400 4.743 4.340 0.005 0.000 0.271 69 L C -2.165 174.711 176.870 0.011 0.000 1.013 69 L CA -2.276 52.593 54.840 0.048 0.000 0.816 69 L CB 1.697 43.791 42.059 0.059 0.000 1.287 69 L HN 0.256 nan 8.230 nan 0.000 0.435 70 P HA 0.062 nan 4.420 nan 0.000 0.266 70 P C -2.115 175.089 177.300 -0.160 0.000 1.195 70 P CA -0.795 62.256 63.100 -0.082 0.000 0.768 70 P CB 0.244 31.900 31.700 -0.073 0.000 0.838 71 P HA -0.176 nan 4.420 nan 0.000 0.221 71 P C 0.887 178.006 177.300 -0.301 0.000 1.145 71 P CA 1.297 64.030 63.100 -0.612 0.000 0.795 71 P CB -0.265 31.138 31.700 -0.496 0.000 0.775 72 N N -0.995 117.614 118.700 -0.152 0.000 2.467 72 N HA -0.025 4.718 4.740 0.005 0.000 0.184 72 N C 0.040 175.524 175.510 -0.043 0.000 1.106 72 N CA 0.365 53.370 53.050 -0.075 0.000 0.892 72 N CB -0.550 37.904 38.487 -0.055 0.000 0.969 72 N HN 0.007 nan 8.380 nan 0.000 0.454 73 V N 1.868 121.758 119.914 -0.041 0.000 2.432 73 V HA 0.181 4.304 4.120 0.005 0.000 0.271 73 V C 0.019 176.128 176.094 0.024 0.000 1.046 73 V CA -0.655 61.636 62.300 -0.016 0.000 0.945 73 V CB 1.522 33.330 31.823 -0.025 0.000 0.992 73 V HN -0.062 nan 8.190 nan 0.000 0.471 74 V N 4.933 124.857 119.914 0.017 0.000 2.370 74 V HA 0.585 4.709 4.120 0.005 0.000 0.283 74 V C 0.573 176.677 176.094 0.015 0.000 1.023 74 V CA -0.706 61.612 62.300 0.030 0.000 0.857 74 V CB 1.519 33.357 31.823 0.025 0.000 0.985 74 V HN 0.955 nan 8.190 nan 0.000 0.443 75 A N 5.281 128.106 122.820 0.009 0.000 2.404 75 A HA 0.609 4.932 4.320 0.005 0.000 0.273 75 A C -0.309 177.268 177.584 -0.012 0.000 1.144 75 A CA -0.143 51.882 52.037 -0.020 0.000 0.806 75 A CB 0.284 19.261 19.000 -0.038 0.000 1.080 75 A HN 0.716 nan 8.150 nan 0.000 0.509 76 V N 6.555 126.470 119.914 0.003 0.000 2.376 76 V HA 0.283 4.406 4.120 0.005 0.000 0.287 76 V C -1.382 174.753 176.094 0.069 0.000 1.015 76 V CA -0.958 61.370 62.300 0.046 0.000 0.834 76 V CB 1.793 33.669 31.823 0.088 0.000 1.001 76 V HN 0.874 nan 8.190 nan 0.000 0.428 77 P HA -0.096 nan 4.420 nan 0.000 0.220 77 P C 0.231 177.682 177.300 0.252 0.000 1.148 77 P CA 0.868 63.978 63.100 0.018 0.000 0.803 77 P CB 0.510 32.186 31.700 -0.040 0.000 0.782 78 D N -0.655 119.889 120.400 0.240 0.000 2.232 78 D HA 0.117 4.760 4.640 0.005 0.000 0.242 78 D C 1.104 177.524 176.300 0.201 0.000 1.093 78 D CA -0.544 53.583 54.000 0.211 0.000 0.845 78 D CB 1.466 42.316 40.800 0.083 0.000 1.124 78 D HN -0.339 nan 8.370 nan 0.000 0.467 79 V N 4.109 123.968 119.914 -0.091 0.000 2.427 79 V HA -0.168 3.955 4.120 0.005 0.000 0.248 79 V C 1.925 177.930 176.094 -0.148 0.000 1.051 79 V CA 1.498 63.544 62.300 -0.424 0.000 1.048 79 V CB -0.051 31.105 31.823 -1.111 0.000 0.666 79 V HN 0.630 nan 8.190 nan 0.000 0.456 80 V N -0.292 119.576 119.914 -0.077 0.000 2.343 80 V HA -0.331 3.792 4.120 0.005 0.000 0.247 80 V C 2.428 178.526 176.094 0.006 0.000 1.051 80 V CA 2.507 64.809 62.300 0.004 0.000 1.036 80 V CB -0.688 31.176 31.823 0.069 0.000 0.654 80 V HN 0.603 nan 8.190 nan 0.000 0.451 81 Q N -0.608 119.200 119.800 0.013 0.000 2.119 81 Q HA -0.112 4.231 4.340 0.005 0.000 0.201 81 Q C 2.393 178.414 176.000 0.035 0.000 0.972 81 Q CA 1.541 57.355 55.803 0.019 0.000 0.847 81 Q CB -0.339 28.415 28.738 0.026 0.000 0.903 81 Q HN 0.683 nan 8.270 nan 0.000 0.433 82 A N 0.630 123.491 122.820 0.068 0.000 1.930 82 A HA -0.053 4.270 4.320 0.005 0.000 0.217 82 A C 2.080 179.686 177.584 0.036 0.000 1.175 82 A CA 1.642 53.729 52.037 0.083 0.000 0.627 82 A CB -0.361 18.749 19.000 0.183 0.000 0.815 82 A HN 0.377 nan 8.150 nan 0.000 0.443 83 A N 0.175 123.002 122.820 0.013 0.000 2.140 83 A HA 0.140 4.464 4.320 0.005 0.000 0.209 83 A C 1.706 179.294 177.584 0.006 0.000 1.181 83 A CA 0.878 52.912 52.037 -0.006 0.000 0.824 83 A CB -0.365 18.620 19.000 -0.025 0.000 0.879 83 A HN 0.670 nan 8.150 nan 0.000 0.480 84 E N 0.469 120.677 120.200 0.013 0.000 2.169 84 E HA -0.278 4.075 4.350 0.005 0.000 0.202 84 E C 0.502 177.109 176.600 0.011 0.000 1.016 84 E CA 1.678 58.088 56.400 0.015 0.000 0.817 84 E CB -0.451 29.246 29.700 -0.006 0.000 0.736 84 E HN 0.505 nan 8.360 nan 0.000 0.462 85 D N 0.678 121.082 120.400 0.006 0.000 2.349 85 D HA 0.194 4.837 4.640 0.005 0.000 0.214 85 D C 0.174 176.479 176.300 0.009 0.000 1.063 85 D CA 0.415 54.419 54.000 0.007 0.000 0.847 85 D CB 0.410 41.213 40.800 0.005 0.000 0.933 85 D HN 0.253 nan 8.370 nan 0.000 0.513 86 A N 0.898 123.721 122.820 0.004 0.000 2.407 86 A HA 0.075 4.398 4.320 0.005 0.000 0.248 86 A C 0.875 178.466 177.584 0.011 0.000 1.082 86 A CA 0.054 52.092 52.037 0.001 0.000 0.785 86 A CB 0.656 19.640 19.000 -0.026 0.000 1.020 86 A HN -0.068 nan 8.150 nan 0.000 0.489 87 D N 0.599 121.012 120.400 0.021 0.000 2.380 87 D HA 0.177 4.820 4.640 0.005 0.000 0.212 87 D C -0.071 176.249 176.300 0.033 0.000 1.021 87 D CA 1.062 55.082 54.000 0.033 0.000 0.884 87 D CB 0.392 41.220 40.800 0.047 0.000 1.001 87 D HN 0.512 nan 8.370 nan 0.000 0.506 88 I N 1.636 122.215 120.570 0.016 0.000 2.478 88 I HA 0.209 4.382 4.170 0.005 0.000 0.287 88 I C -1.204 174.862 176.117 -0.086 0.000 1.042 88 I CA -0.665 60.630 61.300 -0.008 0.000 1.067 88 I CB 2.271 40.276 38.000 0.009 0.000 1.233 88 I HN -0.336 nan 8.210 nan 0.000 0.431 89 L N 7.331 128.473 121.223 -0.135 0.000 2.296 89 L HA 0.514 4.857 4.340 0.005 0.000 0.286 89 L C -0.302 176.273 176.870 -0.491 0.000 1.023 89 L CA -0.098 54.519 54.840 -0.372 0.000 0.812 89 L CB 1.451 43.201 42.059 -0.515 0.000 1.223 89 L HN 0.415 nan 8.230 nan 0.000 0.421 90 I N 3.849 124.131 120.570 -0.480 0.000 2.307 90 I HA 0.270 4.443 4.170 0.005 0.000 0.289 90 I C -0.780 175.091 176.117 -0.410 0.000 1.021 90 I CA -0.305 60.798 61.300 -0.327 0.000 1.224 90 I CB 0.521 38.379 38.000 -0.238 0.000 1.376 90 I HN 0.364 nan 8.210 nan 0.000 0.470 91 F N 6.297 126.241 119.950 -0.010 0.000 2.404 91 F HA 0.361 4.891 4.527 0.004 0.000 0.358 91 F C 0.512 176.324 175.800 0.019 0.000 1.120 91 F CA -0.472 57.539 58.000 0.018 0.000 1.144 91 F CB 1.241 40.252 39.000 0.018 0.000 1.133 91 F HN 0.142 nan 8.300 nan 0.000 0.495 92 V N 6.015 126.026 119.914 0.163 0.000 3.076 92 V HA 0.326 4.449 4.120 0.005 0.000 0.374 92 V C -1.020 175.165 176.094 0.153 0.000 1.303 92 V CA -0.347 62.022 62.300 0.115 0.000 1.602 92 V CB 0.389 32.176 31.823 -0.059 0.000 1.167 92 V HN 0.493 nan 8.190 nan 0.000 0.596 93 V N 0.854 120.899 119.914 0.218 0.000 2.881 93 V HA 0.822 4.945 4.120 0.005 0.000 0.316 93 V C -2.508 173.685 176.094 0.166 0.000 1.070 93 V CA -2.705 59.746 62.300 0.251 0.000 0.976 93 V CB 1.390 33.468 31.823 0.425 0.000 1.038 93 V HN 0.421 nan 8.190 nan 0.000 0.446 94 P HA 0.119 nan 4.420 nan 0.000 0.265 94 P C 0.661 177.992 177.300 0.051 0.000 1.193 94 P CA 0.311 63.396 63.100 -0.024 0.000 0.765 94 P CB 0.213 31.764 31.700 -0.248 0.000 0.823 95 H N 3.988 123.037 119.070 -0.034 0.000 2.330 95 H HA -0.257 4.303 4.556 0.006 0.000 0.290 95 H C 1.725 177.049 175.328 -0.008 0.000 1.111 95 H CA 2.652 58.693 56.048 -0.011 0.000 1.226 95 H CB -0.285 29.462 29.762 -0.025 0.000 1.355 95 H HN 0.564 nan 8.280 nan 0.000 0.485 96 Q N -0.927 118.891 119.800 0.029 0.000 2.234 96 Q HA -0.154 4.189 4.340 0.005 0.000 0.206 96 Q C 1.887 177.998 176.000 0.186 0.000 0.980 96 Q CA 1.670 57.453 55.803 -0.033 0.000 0.869 96 Q CB -0.670 27.965 28.738 -0.171 0.000 0.912 96 Q HN 0.572 nan 8.270 nan 0.000 0.436 97 F N 1.093 121.083 119.950 0.066 0.000 2.743 97 F HA 0.116 4.646 4.527 0.005 0.000 0.297 97 F C 2.209 178.052 175.800 0.072 0.000 1.131 97 F CA -0.191 57.854 58.000 0.076 0.000 1.426 97 F CB 0.117 39.203 39.000 0.144 0.000 1.116 97 F HN 0.146 nan 8.300 nan 0.000 0.583 98 I N -0.564 120.169 120.570 0.272 0.000 2.454 98 I HA -0.106 4.067 4.170 0.005 0.000 0.254 98 I C 2.183 178.341 176.117 0.068 0.000 1.156 98 I CA 1.719 63.106 61.300 0.145 0.000 1.433 98 I CB -0.661 37.402 38.000 0.104 0.000 1.082 98 I HN 0.044 nan 8.210 nan 0.000 0.432 99 G N 1.320 110.172 108.800 0.086 0.000 2.434 99 G HA2 -0.270 3.693 3.960 0.005 0.000 0.214 99 G HA3 -0.270 3.693 3.960 0.005 0.000 0.214 99 G C 1.651 176.554 174.900 0.005 0.000 1.202 99 G CA 0.931 46.052 45.100 0.034 0.000 0.788 99 G HN 0.414 nan 8.290 nan 0.000 0.539 100 K N 0.132 120.544 120.400 0.020 0.000 2.001 100 K HA -0.058 4.265 4.320 0.005 0.000 0.214 100 K C 2.481 179.028 176.600 -0.088 0.000 1.050 100 K CA 1.468 57.738 56.287 -0.029 0.000 0.934 100 K CB -0.427 32.053 32.500 -0.034 0.000 0.718 100 K HN 0.311 nan 8.250 nan 0.000 0.443 101 I N 0.642 121.138 120.570 -0.123 0.000 2.143 101 I HA -0.458 3.715 4.170 0.005 0.000 0.245 101 I C 2.392 178.434 176.117 -0.125 0.000 1.068 101 I CA 1.441 62.622 61.300 -0.198 0.000 1.326 101 I CB -0.267 37.634 38.000 -0.164 0.000 1.028 101 I HN 0.445 nan 8.210 nan 0.000 0.412 102 C N 1.170 120.420 119.300 -0.083 0.000 2.435 102 C HA -0.141 4.322 4.460 0.005 0.000 0.279 102 C C 2.340 177.276 174.990 -0.090 0.000 1.321 102 C CA 1.357 60.323 59.018 -0.087 0.000 1.752 102 C CB -1.352 26.333 27.740 -0.091 0.000 1.959 102 C HN 0.702 nan 8.230 nan 0.000 0.500 103 D N -0.197 120.153 120.400 -0.083 0.000 2.194 103 D HA -0.143 4.500 4.640 0.005 0.000 0.204 103 D C 1.907 178.139 176.300 -0.113 0.000 0.964 103 D CA 0.944 54.892 54.000 -0.086 0.000 0.846 103 D CB -0.632 40.133 40.800 -0.060 0.000 0.962 103 D HN 0.512 nan 8.370 nan 0.000 0.490 104 Q N -0.212 119.518 119.800 -0.117 0.000 2.172 104 Q HA 0.091 4.434 4.340 0.005 0.000 0.200 104 Q C 2.175 178.089 176.000 -0.143 0.000 0.964 104 Q CA 0.671 56.404 55.803 -0.118 0.000 0.855 104 Q CB 0.065 28.731 28.738 -0.120 0.000 0.918 104 Q HN 0.381 nan 8.270 nan 0.000 0.444 105 L N 0.504 121.648 121.223 -0.131 0.000 2.341 105 L HA 0.027 4.371 4.340 0.005 0.000 0.214 105 L C 1.061 177.841 176.870 -0.150 0.000 1.115 105 L CA 0.107 54.891 54.840 -0.094 0.000 0.820 105 L CB -0.042 42.000 42.059 -0.029 0.000 0.944 105 L HN 0.043 nan 8.230 nan 0.000 0.452 106 K N 0.889 121.183 120.400 -0.177 0.000 2.504 106 K HA -0.001 4.323 4.320 0.005 0.000 0.278 106 K C 1.134 177.585 176.600 -0.248 0.000 1.025 106 K CA 0.926 57.115 56.287 -0.164 0.000 1.093 106 K CB 0.174 32.590 32.500 -0.140 0.000 0.873 106 K HN 0.268 nan 8.250 nan 0.000 0.483 107 G N 3.710 112.437 108.800 -0.123 0.000 2.184 107 G HA2 -0.296 3.667 3.960 0.005 0.000 0.264 107 G HA3 -0.296 3.667 3.960 0.005 0.000 0.264 107 G C 0.237 175.187 174.900 0.083 0.000 0.975 107 G CA 0.743 45.804 45.100 -0.066 0.000 0.642 107 G HN 0.933 nan 8.290 nan 0.000 0.536 108 H N -0.611 118.455 119.070 -0.008 0.000 2.512 108 H HA 0.487 5.046 4.556 0.005 0.000 0.276 108 H C 0.820 176.145 175.328 -0.004 0.000 1.126 108 H CA -0.674 55.369 56.048 -0.009 0.000 1.060 108 H CB 0.488 30.239 29.762 -0.018 0.000 1.646 108 H HN 0.277 nan 8.280 nan 0.000 0.571 109 L N 0.908 122.197 121.223 0.110 0.000 2.332 109 L HA 0.363 4.707 4.340 0.005 0.000 0.269 109 L C 0.160 177.061 176.870 0.052 0.000 1.016 109 L CA -1.139 53.743 54.840 0.070 0.000 0.809 109 L CB 1.734 43.832 42.059 0.064 0.000 1.280 109 L HN 0.089 nan 8.230 nan 0.000 0.447 110 K N 0.353 120.776 120.400 0.039 0.000 2.355 110 K HA 0.150 4.473 4.320 0.005 0.000 0.270 110 K C 0.865 177.484 176.600 0.031 0.000 1.003 110 K CA 0.108 56.413 56.287 0.030 0.000 0.957 110 K CB 0.947 33.461 32.500 0.024 0.000 0.939 110 K HN 0.736 nan 8.250 nan 0.000 0.482 111 A N 2.990 125.825 122.820 0.025 0.000 2.024 111 A HA -0.169 4.154 4.320 0.005 0.000 0.220 111 A C 1.149 178.747 177.584 0.024 0.000 1.164 111 A CA 1.470 53.521 52.037 0.023 0.000 0.643 111 A CB -0.182 18.829 19.000 0.018 0.000 0.806 111 A HN 0.700 nan 8.150 nan 0.000 0.451 112 N N -0.272 118.442 118.700 0.024 0.000 2.214 112 N HA 0.277 5.020 4.740 0.005 0.000 0.214 112 N C 0.348 175.878 175.510 0.032 0.000 1.132 112 N CA 0.615 53.680 53.050 0.025 0.000 0.856 112 N CB 0.138 38.637 38.487 0.020 0.000 1.020 112 N HN 0.439 nan 8.380 nan 0.000 0.509 113 A N 1.197 124.039 122.820 0.037 0.000 2.561 113 A HA 0.260 4.583 4.320 0.005 0.000 0.234 113 A C 0.807 178.425 177.584 0.057 0.000 1.055 113 A CA 0.406 52.471 52.037 0.045 0.000 0.756 113 A CB -0.025 19.006 19.000 0.052 0.000 0.986 113 A HN 0.280 nan 8.150 nan 0.000 0.505 114 T N -0.301 114.291 114.554 0.062 0.000 2.906 114 T HA 0.782 5.135 4.350 0.005 0.000 0.295 114 T C -0.032 174.729 174.700 0.101 0.000 1.061 114 T CA -0.087 62.058 62.100 0.075 0.000 1.000 114 T CB 1.972 70.877 68.868 0.061 0.000 1.103 114 T HN 1.482 nan 8.240 nan 0.000 0.486 115 G N 0.052 108.941 108.800 0.149 0.000 2.630 115 G HA2 0.760 4.723 3.960 0.005 0.000 0.296 115 G HA3 0.760 4.723 3.960 0.005 0.000 0.296 115 G C -1.712 173.299 174.900 0.185 0.000 1.285 115 G CA -1.055 44.191 45.100 0.244 0.000 0.958 115 G HN 1.062 nan 8.290 nan 0.000 0.479 116 I N 0.043 120.739 120.570 0.210 0.000 2.607 116 I HA 0.566 4.739 4.170 0.005 0.000 0.290 116 I C -0.743 175.513 176.117 0.231 0.000 1.129 116 I CA -0.633 60.758 61.300 0.152 0.000 1.042 116 I CB 2.168 40.206 38.000 0.064 0.000 1.242 116 I HN 0.517 nan 8.210 nan 0.000 0.421 117 S N 5.880 121.692 115.700 0.187 0.000 2.462 117 S HA 0.540 5.013 4.470 0.005 0.000 0.294 117 S C 0.093 174.777 174.600 0.139 0.000 1.144 117 S CA -0.456 57.856 58.200 0.187 0.000 1.088 117 S CB 1.256 64.514 63.200 0.097 0.000 1.009 117 S HN 0.621 nan 8.310 nan 0.000 0.484 118 L N 5.268 126.585 121.223 0.156 0.000 2.766 118 L HA 0.486 4.829 4.340 0.005 0.000 0.242 118 L C -0.037 176.972 176.870 0.231 0.000 1.136 118 L CA 0.279 55.245 54.840 0.210 0.000 0.933 118 L CB -0.055 42.110 42.059 0.176 0.000 1.241 118 L HN 0.640 nan 8.230 nan 0.000 0.522 119 I N 0.543 121.196 120.570 0.139 0.000 2.496 119 I HA 0.032 4.205 4.170 0.005 0.000 0.285 119 I C 0.375 176.497 176.117 0.008 0.000 1.080 119 I CA 0.206 61.549 61.300 0.071 0.000 1.404 119 I CB 0.289 38.290 38.000 0.002 0.000 1.403 119 I HN 0.060 nan 8.210 nan 0.000 0.539 120 K N 6.006 126.402 120.400 -0.008 0.000 2.354 120 K HA 0.648 4.971 4.320 0.005 0.000 0.257 120 K C -0.044 176.508 176.600 -0.081 0.000 1.062 120 K CA -0.375 55.888 56.287 -0.040 0.000 0.971 120 K CB 1.460 33.940 32.500 -0.034 0.000 1.305 120 K HN 0.925 nan 8.250 nan 0.000 0.449 121 G N 0.458 109.186 108.800 -0.120 0.000 2.349 121 G HA2 0.394 4.357 3.960 0.005 0.000 0.294 121 G HA3 0.394 4.357 3.960 0.005 0.000 0.294 121 G C -1.276 173.539 174.900 -0.141 0.000 1.380 121 G CA -0.656 44.366 45.100 -0.131 0.000 0.811 121 G HN 0.262 nan 8.290 nan 0.000 0.519 122 V N -2.335 117.536 119.914 -0.073 0.000 3.113 122 V HA 0.833 4.957 4.120 0.005 0.000 0.316 122 V C -0.609 175.533 176.094 0.080 0.000 1.125 122 V CA -1.073 61.206 62.300 -0.036 0.000 1.026 122 V CB 1.953 33.748 31.823 -0.046 0.000 1.080 122 V HN 0.684 nan 8.190 nan 0.000 0.444 123 D N 1.206 121.645 120.400 0.064 0.000 2.348 123 D HA 0.336 4.979 4.640 0.005 0.000 0.253 123 D C -0.113 176.235 176.300 0.080 0.000 1.161 123 D CA -0.071 54.004 54.000 0.124 0.000 0.876 123 D CB 0.842 41.679 40.800 0.061 0.000 1.160 123 D HN 0.807 nan 8.370 nan 0.000 0.459 124 E N 2.177 122.420 120.200 0.072 0.000 2.265 124 E HA 0.428 4.781 4.350 0.005 0.000 0.272 124 E C 1.333 177.919 176.600 -0.023 0.000 1.067 124 E CA -0.056 56.333 56.400 -0.020 0.000 0.900 124 E CB 0.512 30.142 29.700 -0.117 0.000 1.017 124 E HN 0.595 nan 8.360 nan 0.000 0.431 125 G N 3.695 112.481 108.800 -0.023 0.000 2.579 125 G HA2 -0.251 3.712 3.960 0.005 0.000 0.222 125 G HA3 -0.251 3.712 3.960 0.005 0.000 0.222 125 G C -1.791 173.098 174.900 -0.019 0.000 1.201 125 G CA -0.217 44.872 45.100 -0.019 0.000 0.710 125 G HN 0.669 nan 8.290 nan 0.000 0.516 126 P HA 0.203 nan 4.420 nan 0.000 0.258 126 P C -0.294 176.992 177.300 -0.024 0.000 1.214 126 P CA 0.260 63.350 63.100 -0.018 0.000 0.872 126 P CB -0.302 31.393 31.700 -0.008 0.000 0.890 127 N N 2.398 121.073 118.700 -0.042 0.000 2.458 127 N HA 0.402 5.145 4.740 0.005 0.000 0.258 127 N C 0.698 176.185 175.510 -0.039 0.000 1.219 127 N CA 1.533 54.550 53.050 -0.055 0.000 0.902 127 N CB 0.145 38.560 38.487 -0.121 0.000 1.076 127 N HN 0.664 nan 8.380 nan 0.000 0.455 128 G N 0.668 109.452 108.800 -0.026 0.000 2.906 128 G HA2 -0.117 3.847 3.960 0.005 0.000 0.686 128 G HA3 -0.117 3.847 3.960 0.005 0.000 0.686 128 G C -0.921 173.986 174.900 0.011 0.000 1.170 128 G CA -1.071 44.032 45.100 0.004 0.000 0.775 128 G HN 0.587 nan 8.290 nan 0.000 0.630 129 L N 1.480 122.726 121.223 0.038 0.000 2.559 129 L HA 0.555 4.898 4.340 0.005 0.000 0.274 129 L C 0.625 177.523 176.870 0.047 0.000 1.205 129 L CA 0.619 55.495 54.840 0.059 0.000 0.907 129 L CB 0.394 42.537 42.059 0.139 0.000 1.153 129 L HN 0.621 nan 8.230 nan 0.000 0.490 130 K N 5.844 126.261 120.400 0.028 0.000 2.463 130 K HA 0.420 4.743 4.320 0.005 0.000 0.255 130 K C -1.196 175.410 176.600 0.010 0.000 0.942 130 K CA -0.726 55.572 56.287 0.018 0.000 0.814 130 K CB 0.996 33.501 32.500 0.009 0.000 1.122 130 K HN 0.623 nan 8.250 nan 0.000 0.425 131 L N 5.738 126.964 121.223 0.005 0.000 2.426 131 L HA 0.166 4.509 4.340 0.005 0.000 0.271 131 L C 1.781 178.629 176.870 -0.037 0.000 1.169 131 L CA -0.211 54.621 54.840 -0.013 0.000 0.836 131 L CB 0.590 42.646 42.059 -0.005 0.000 1.112 131 L HN 0.731 nan 8.230 nan 0.000 0.465 132 I N 1.138 121.668 120.570 -0.067 0.000 2.286 132 I HA -0.285 3.888 4.170 0.005 0.000 0.248 132 I C 2.527 178.582 176.117 -0.103 0.000 1.115 132 I CA 1.595 62.836 61.300 -0.099 0.000 1.392 132 I CB -0.170 37.727 38.000 -0.172 0.000 1.065 132 I HN 0.915 nan 8.210 nan 0.000 0.418 133 S N 0.331 115.983 115.700 -0.080 0.000 2.399 133 S HA -0.192 4.281 4.470 0.005 0.000 0.231 133 S C 1.762 176.313 174.600 -0.081 0.000 1.022 133 S CA 1.111 59.262 58.200 -0.082 0.000 0.983 133 S CB -0.397 62.783 63.200 -0.033 0.000 0.803 133 S HN 0.497 nan 8.310 nan 0.000 0.480 134 E N 0.774 120.941 120.200 -0.056 0.000 2.072 134 E HA -0.044 4.309 4.350 0.005 0.000 0.191 134 E C 2.145 178.708 176.600 -0.061 0.000 0.985 134 E CA 1.187 57.560 56.400 -0.045 0.000 0.801 134 E CB -0.310 29.375 29.700 -0.024 0.000 0.750 134 E HN 0.396 nan 8.360 nan 0.000 0.452 135 V N 1.467 121.342 119.914 -0.066 0.000 2.332 135 V HA -0.282 3.842 4.120 0.005 0.000 0.248 135 V C 2.204 178.232 176.094 -0.110 0.000 1.055 135 V CA 1.585 63.844 62.300 -0.069 0.000 1.038 135 V CB -0.393 31.399 31.823 -0.052 0.000 0.651 135 V HN 0.281 nan 8.190 nan 0.000 0.450 136 I N 0.482 120.948 120.570 -0.174 0.000 2.163 136 I HA -0.129 4.045 4.170 0.005 0.000 0.240 136 I C 2.651 178.641 176.117 -0.211 0.000 1.081 136 I CA 1.687 62.818 61.300 -0.283 0.000 1.353 136 I CB -1.012 36.669 38.000 -0.531 0.000 1.054 136 I HN 0.406 nan 8.210 nan 0.000 0.407 137 G N 0.254 108.964 108.800 -0.150 0.000 2.442 137 G HA2 -0.246 3.718 3.960 0.005 0.000 0.219 137 G HA3 -0.246 3.718 3.960 0.005 0.000 0.219 137 G C 1.542 176.407 174.900 -0.059 0.000 1.141 137 G CA 0.733 45.784 45.100 -0.082 0.000 0.763 137 G HN 0.401 nan 8.290 nan 0.000 0.554 138 E N -0.147 120.017 120.200 -0.060 0.000 2.072 138 E HA -0.008 4.345 4.350 0.005 0.000 0.190 138 E C 2.802 179.373 176.600 -0.049 0.000 0.982 138 E CA 0.421 56.794 56.400 -0.045 0.000 0.803 138 E CB -0.023 29.654 29.700 -0.039 0.000 0.755 138 E HN 0.321 nan 8.360 nan 0.000 0.453 139 R N 0.111 120.571 120.500 -0.066 0.000 2.115 139 R HA -0.009 4.334 4.340 0.005 0.000 0.226 139 R C 2.072 178.335 176.300 -0.062 0.000 1.100 139 R CA 0.809 56.870 56.100 -0.065 0.000 0.980 139 R CB -0.007 30.247 30.300 -0.076 0.000 0.875 139 R HN 0.189 nan 8.270 nan 0.000 0.445 140 L N -0.976 120.208 121.223 -0.064 0.000 2.554 140 L HA 0.272 4.615 4.340 0.005 0.000 0.225 140 L C 0.979 177.839 176.870 -0.017 0.000 1.104 140 L CA 0.253 55.070 54.840 -0.038 0.000 0.866 140 L CB 0.278 42.323 42.059 -0.023 0.000 1.047 140 L HN 0.369 nan 8.230 nan 0.000 0.468 141 G N 2.209 110.996 108.800 -0.021 0.000 2.198 141 G HA2 -0.267 3.696 3.960 0.005 0.000 0.257 141 G HA3 -0.267 3.696 3.960 0.005 0.000 0.257 141 G C 0.095 174.999 174.900 0.007 0.000 1.042 141 G CA 0.581 45.676 45.100 -0.008 0.000 0.791 141 G HN 0.477 nan 8.290 nan 0.000 0.502 142 I N -3.141 117.436 120.570 0.012 0.000 2.740 142 I HA 0.813 4.986 4.170 0.005 0.000 0.303 142 I C -1.967 174.167 176.117 0.030 0.000 1.044 142 I CA -3.023 58.297 61.300 0.034 0.000 1.064 142 I CB 1.580 39.622 38.000 0.070 0.000 1.249 142 I HN -0.115 nan 8.210 nan 0.000 0.433 146 V N -0.381 119.561 119.914 0.047 0.000 3.114 146 V HA 0.955 5.078 4.120 0.005 0.000 0.308 146 V C -1.043 175.086 176.094 0.059 0.000 1.168 146 V CA -0.712 61.621 62.300 0.056 0.000 1.015 146 V CB 1.709 33.555 31.823 0.038 0.000 1.050 146 V HN 0.986 nan 8.190 nan 0.000 0.433 150 A N 0.768 123.546 122.820 -0.070 0.000 2.785 150 A HA 0.500 4.823 4.320 0.005 0.000 0.294 150 A C 0.052 177.585 177.584 -0.085 0.000 1.597 150 A CA -0.219 51.776 52.037 -0.071 0.000 1.283 150 A CB -0.647 18.327 19.000 -0.043 0.000 1.088 150 A HN 0.456 nan 8.150 nan 0.000 0.568 151 N N 2.660 121.260 118.700 -0.167 0.000 2.723 151 N HA 0.211 4.954 4.740 0.005 0.000 0.290 151 N C -0.677 174.605 175.510 -0.379 0.000 1.882 151 N CA -0.187 52.724 53.050 -0.231 0.000 0.851 151 N CB 0.585 38.877 38.487 -0.325 0.000 1.234 151 N HN 0.606 nan 8.380 nan 0.000 0.491 152 I N 1.188 121.637 120.570 -0.201 0.000 2.742 152 I HA -0.105 4.068 4.170 0.005 0.000 0.287 152 I C 1.753 177.782 176.117 -0.146 0.000 1.186 152 I CA -0.063 61.132 61.300 -0.175 0.000 1.417 152 I CB 0.781 38.737 38.000 -0.073 0.000 1.377 152 I HN 0.320 nan 8.210 nan 0.000 0.556 153 A N 5.066 127.792 122.820 -0.156 0.000 1.892 153 A HA -0.240 4.083 4.320 0.005 0.000 0.218 153 A C 2.389 180.000 177.584 0.045 0.000 1.188 153 A CA 2.322 54.371 52.037 0.019 0.000 0.631 153 A CB -0.841 18.241 19.000 0.138 0.000 0.822 153 A HN 0.849 nan 8.150 nan 0.000 0.447 154 S N -0.225 115.497 115.700 0.037 0.000 2.400 154 S HA -0.221 4.252 4.470 0.005 0.000 0.232 154 S C 1.644 176.275 174.600 0.051 0.000 1.025 154 S CA 1.606 59.844 58.200 0.063 0.000 0.993 154 S CB -0.465 62.778 63.200 0.071 0.000 0.808 154 S HN 0.702 nan 8.310 nan 0.000 0.478 155 E N 0.485 120.704 120.200 0.032 0.000 2.170 155 E HA 0.031 4.384 4.350 0.005 0.000 0.191 155 E C 2.085 178.703 176.600 0.031 0.000 0.981 155 E CA 0.797 57.220 56.400 0.039 0.000 0.830 155 E CB -0.121 29.600 29.700 0.034 0.000 0.775 155 E HN 0.400 nan 8.360 nan 0.000 0.470 156 V N 1.402 121.333 119.914 0.028 0.000 2.307 156 V HA -0.228 3.895 4.120 0.005 0.000 0.245 156 V C 2.352 178.406 176.094 -0.066 0.000 1.045 156 V CA 1.799 64.116 62.300 0.029 0.000 1.024 156 V CB -0.639 31.252 31.823 0.112 0.000 0.651 156 V HN 0.293 nan 8.190 nan 0.000 0.449 157 A N -0.343 122.398 122.820 -0.131 0.000 2.024 157 A HA -0.263 4.060 4.320 0.005 0.000 0.220 157 A C 1.833 179.172 177.584 -0.409 0.000 1.164 157 A CA 2.058 53.858 52.037 -0.394 0.000 0.643 157 A CB -0.523 18.111 19.000 -0.610 0.000 0.806 157 A HN 0.542 nan 8.150 nan 0.000 0.451 158 D N -0.653 119.678 120.400 -0.116 0.000 2.349 158 D HA 0.096 4.740 4.640 0.005 0.000 0.224 158 D C 0.113 176.443 176.300 0.050 0.000 1.029 158 D CA 0.435 54.475 54.000 0.066 0.000 0.879 158 D CB -0.177 40.696 40.800 0.123 0.000 0.906 158 D HN 0.613 nan 8.370 nan 0.000 0.528 159 E N -0.255 119.953 120.200 0.014 0.000 2.868 159 E HA -0.209 4.144 4.350 0.005 0.000 0.278 159 E C -0.361 176.293 176.600 0.089 0.000 1.009 159 E CA 0.469 56.896 56.400 0.045 0.000 0.856 159 E CB -1.274 28.454 29.700 0.045 0.000 1.428 159 E HN 0.338 nan 8.360 nan 0.000 0.423 160 K N 0.620 121.075 120.400 0.090 0.000 2.322 160 K HA 0.198 4.521 4.320 0.005 0.000 0.283 160 K C 0.183 176.873 176.600 0.149 0.000 1.042 160 K CA -0.490 55.871 56.287 0.123 0.000 0.958 160 K CB 0.398 32.957 32.500 0.099 0.000 0.984 160 K HN 0.040 nan 8.250 nan 0.000 0.473 161 F N 4.396 124.384 119.950 0.063 0.000 2.604 161 F HA -0.116 4.413 4.527 0.004 0.000 0.393 161 F C 0.477 176.316 175.800 0.066 0.000 1.043 161 F CA 0.188 58.228 58.000 0.067 0.000 1.227 161 F CB 0.097 39.121 39.000 0.041 0.000 1.016 161 F HN 0.683 nan 8.300 nan 0.000 0.556 162 C N 3.648 122.495 119.300 -0.755 0.000 3.316 162 C HA 0.868 5.331 4.460 0.005 0.000 0.360 162 C C -1.116 173.434 174.990 -0.733 0.000 1.560 162 C CA -0.983 57.728 59.018 -0.511 0.000 1.229 162 C CB 1.556 29.222 27.740 -0.124 0.000 1.823 162 C HN 0.850 nan 8.230 nan 0.000 0.440 163 E N -0.430 119.493 120.200 -0.461 0.000 2.423 163 E HA 0.795 5.148 4.350 0.005 0.000 0.269 163 E C -1.042 175.283 176.600 -0.459 0.000 0.948 163 E CA -0.486 55.634 56.400 -0.468 0.000 0.802 163 E CB 2.184 31.729 29.700 -0.257 0.000 1.339 163 E HN 0.889 nan 8.360 nan 0.000 0.445 164 T N -0.351 113.925 114.554 -0.464 0.000 2.769 164 T HA 0.412 4.765 4.350 0.005 0.000 0.306 164 T C -1.623 172.949 174.700 -0.212 0.000 1.400 164 T CA -0.505 61.390 62.100 -0.341 0.000 1.007 164 T CB 1.878 70.471 68.868 -0.457 0.000 1.392 164 T HN 0.401 nan 8.240 nan 0.000 0.500 165 T N 2.578 117.065 114.554 -0.112 0.000 2.807 165 T HA 0.648 5.001 4.350 0.005 0.000 0.279 165 T C -0.499 174.180 174.700 -0.035 0.000 0.993 165 T CA -0.463 61.594 62.100 -0.071 0.000 0.970 165 T CB 0.625 69.457 68.868 -0.059 0.000 0.950 165 T HN 0.442 nan 8.240 nan 0.000 0.441 166 I N 2.327 122.881 120.570 -0.027 0.000 2.354 166 I HA 0.490 4.663 4.170 0.005 0.000 0.292 166 I C 0.711 176.827 176.117 -0.002 0.000 0.989 166 I CA -0.748 60.552 61.300 0.000 0.000 1.188 166 I CB 1.597 39.602 38.000 0.009 0.000 1.342 166 I HN 0.750 nan 8.210 nan 0.000 0.457 167 G N 5.300 114.103 108.800 0.005 0.000 2.428 167 G HA2 0.464 4.428 3.960 0.005 0.000 0.320 167 G HA3 0.464 4.428 3.960 0.005 0.000 0.320 167 G C -1.146 173.761 174.900 0.012 0.000 1.098 167 G CA -0.239 44.861 45.100 0.000 0.000 0.984 167 G HN 0.669 nan 8.290 nan 0.000 0.444 168 C N 3.923 123.230 119.300 0.011 0.000 2.642 168 C HA 0.514 4.977 4.460 0.005 0.000 0.344 168 C C 1.217 176.216 174.990 0.015 0.000 1.110 168 C CA -0.800 58.228 59.018 0.018 0.000 1.298 168 C CB 1.049 28.804 27.740 0.024 0.000 1.827 168 C HN 0.878 nan 8.230 nan 0.000 0.467 169 K N 1.596 122.006 120.400 0.016 0.000 2.062 169 K HA -0.065 4.258 4.320 0.005 0.000 0.205 169 K C 0.290 176.899 176.600 0.015 0.000 1.051 169 K CA 1.218 57.514 56.287 0.014 0.000 0.941 169 K CB -0.020 32.488 32.500 0.013 0.000 0.719 169 K HN 0.758 nan 8.250 nan 0.000 0.440 170 D N 0.443 120.854 120.400 0.018 0.000 2.312 170 D HA 0.047 4.690 4.640 0.005 0.000 0.252 170 D C -1.947 174.365 176.300 0.020 0.000 1.150 170 D CA -1.997 52.015 54.000 0.018 0.000 0.870 170 D CB 1.588 42.401 40.800 0.021 0.000 1.153 170 D HN -0.202 nan 8.370 nan 0.000 0.457 171 P HA -0.124 nan 4.420 nan 0.000 0.215 171 P C 0.825 178.137 177.300 0.021 0.000 1.157 171 P CA 1.422 64.532 63.100 0.017 0.000 0.868 171 P CB 0.148 31.856 31.700 0.014 0.000 0.788 172 A N -0.508 122.324 122.820 0.019 0.000 1.930 172 A HA -0.242 4.081 4.320 0.005 0.000 0.217 172 A C 2.400 180.003 177.584 0.031 0.000 1.175 172 A CA 1.831 53.881 52.037 0.021 0.000 0.627 172 A CB -1.380 17.629 19.000 0.015 0.000 0.815 172 A HN 0.132 nan 8.150 nan 0.000 0.443 173 Q N 0.022 119.842 119.800 0.033 0.000 2.084 173 Q HA -0.039 4.304 4.340 0.005 0.000 0.202 173 Q C 1.922 177.952 176.000 0.050 0.000 0.978 173 Q CA 2.189 58.019 55.803 0.045 0.000 0.844 173 Q CB -0.956 27.806 28.738 0.041 0.000 0.898 173 Q HN 0.478 nan 8.270 nan 0.000 0.426 174 G N -0.110 108.714 108.800 0.039 0.000 2.418 174 G HA2 -0.335 3.628 3.960 0.005 0.000 0.217 174 G HA3 -0.335 3.628 3.960 0.005 0.000 0.217 174 G C 1.400 176.327 174.900 0.045 0.000 1.158 174 G CA 0.971 46.093 45.100 0.037 0.000 0.771 174 G HN 0.429 nan 8.290 nan 0.000 0.545 175 Q N 0.004 119.831 119.800 0.044 0.000 2.119 175 Q HA 0.063 4.407 4.340 0.005 0.000 0.201 175 Q C 2.330 178.379 176.000 0.081 0.000 0.972 175 Q CA 0.792 56.626 55.803 0.051 0.000 0.847 175 Q CB -0.550 28.211 28.738 0.038 0.000 0.903 175 Q HN 0.401 nan 8.270 nan 0.000 0.433 176 L N -0.259 121.020 121.223 0.093 0.000 2.046 176 L HA -0.142 4.201 4.340 0.005 0.000 0.208 176 L C 2.051 179.051 176.870 0.218 0.000 1.077 176 L CA 1.498 56.435 54.840 0.162 0.000 0.747 176 L CB -0.458 41.681 42.059 0.133 0.000 0.896 176 L HN 0.383 nan 8.230 nan 0.000 0.432 177 L N -0.157 121.140 121.223 0.123 0.000 2.093 177 L HA -0.255 4.088 4.340 0.005 0.000 0.208 177 L C 2.665 179.571 176.870 0.059 0.000 1.085 177 L CA 1.293 56.176 54.840 0.071 0.000 0.755 177 L CB -0.524 41.563 42.059 0.047 0.000 0.904 177 L HN 0.298 nan 8.230 nan 0.000 0.435 178 K N 0.718 121.160 120.400 0.070 0.000 2.057 178 K HA -0.219 4.104 4.320 0.005 0.000 0.207 178 K C 1.891 178.543 176.600 0.087 0.000 1.049 178 K CA 1.634 57.958 56.287 0.061 0.000 0.931 178 K CB 0.032 32.562 32.500 0.049 0.000 0.714 178 K HN 0.305 nan 8.250 nan 0.000 0.440 179 E N 0.578 120.861 120.200 0.139 0.000 2.110 179 E HA -0.152 4.201 4.350 0.005 0.000 0.193 179 E C 0.852 177.573 176.600 0.201 0.000 0.988 179 E CA 0.424 56.945 56.400 0.201 0.000 0.804 179 E CB -0.059 29.805 29.700 0.273 0.000 0.745 179 E HN 0.175 nan 8.360 nan 0.000 0.458 183 T N 2.664 117.319 114.554 0.169 0.000 2.883 183 T HA 0.427 4.780 4.350 0.005 0.000 0.301 183 T C -2.394 172.382 174.700 0.128 0.000 1.158 183 T CA -1.257 60.919 62.100 0.127 0.000 1.007 183 T CB 1.668 70.612 68.868 0.127 0.000 1.186 183 T HN 0.424 nan 8.240 nan 0.000 0.499 184 P HA 0.033 nan 4.420 nan 0.000 0.226 184 P C 0.280 177.698 177.300 0.196 0.000 1.146 184 P CA 1.118 64.300 63.100 0.136 0.000 0.773 184 P CB 0.084 31.850 31.700 0.110 0.000 0.772 185 N N -2.731 116.069 118.700 0.167 0.000 2.197 185 N HA 0.180 4.923 4.740 0.005 0.000 0.228 185 N C -0.694 174.845 175.510 0.050 0.000 1.212 185 N CA -0.209 52.936 53.050 0.158 0.000 0.883 185 N CB 0.365 38.946 38.487 0.157 0.000 1.107 185 N HN -0.028 nan 8.380 nan 0.000 0.519 186 F N 1.910 121.781 119.950 -0.132 0.000 2.959 186 F HA 0.394 4.925 4.527 0.006 0.000 0.379 186 F C -1.012 174.716 175.800 -0.120 0.000 1.215 186 F CA -0.781 57.126 58.000 -0.154 0.000 1.190 186 F CB 0.461 39.423 39.000 -0.064 0.000 1.574 186 F HN -0.264 nan 8.300 nan 0.000 0.575 187 R N 5.711 125.994 120.500 -0.362 0.000 2.357 187 R HA 0.563 4.906 4.340 0.005 0.000 0.296 187 R C -0.699 175.412 176.300 -0.314 0.000 1.052 187 R CA -0.547 55.417 56.100 -0.226 0.000 0.988 187 R CB 1.748 31.975 30.300 -0.121 0.000 1.025 187 R HN 0.592 nan 8.270 nan 0.000 0.469 188 I N 1.397 121.856 120.570 -0.185 0.000 2.404 188 I HA 0.228 4.401 4.170 0.005 0.000 0.293 188 I C 0.048 176.114 176.117 -0.085 0.000 0.992 188 I CA -0.481 60.718 61.300 -0.168 0.000 1.149 188 I CB 2.295 40.231 38.000 -0.107 0.000 1.315 188 I HN 0.339 nan 8.210 nan 0.000 0.446 189 T N 5.408 119.912 114.554 -0.082 0.000 2.786 189 T HA 0.394 4.748 4.350 0.005 0.000 0.283 189 T C -0.276 174.404 174.700 -0.034 0.000 0.992 189 T CA -0.395 61.679 62.100 -0.043 0.000 0.954 189 T CB 1.555 70.399 68.868 -0.039 0.000 0.934 189 T HN 0.146 nan 8.240 nan 0.000 0.440 190 V N 5.135 125.039 119.914 -0.016 0.000 2.465 190 V HA 0.618 4.741 4.120 0.005 0.000 0.279 190 V C 0.303 176.393 176.094 -0.006 0.000 1.045 190 V CA -0.499 61.796 62.300 -0.007 0.000 0.938 190 V CB 1.151 32.977 31.823 0.005 0.000 0.986 190 V HN 0.764 nan 8.190 nan 0.000 0.467 191 V N 3.023 122.931 119.914 -0.009 0.000 3.040 191 V HA 0.537 4.660 4.120 0.005 0.000 0.312 191 V C 0.281 176.372 176.094 -0.004 0.000 1.115 191 V CA -0.654 61.641 62.300 -0.008 0.000 0.998 191 V CB 2.173 33.985 31.823 -0.019 0.000 1.042 191 V HN 0.727 nan 8.190 nan 0.000 0.433 192 Q N 0.114 119.914 119.800 -0.001 0.000 2.408 192 Q HA 0.165 4.508 4.340 0.005 0.000 0.205 192 Q C 0.561 176.561 176.000 0.000 0.000 0.919 192 Q CA 0.340 56.144 55.803 0.003 0.000 0.932 192 Q CB 0.631 29.373 28.738 0.007 0.000 1.058 192 Q HN 0.917 nan 8.270 nan 0.000 0.517 193 E N 1.917 122.113 120.200 -0.007 0.000 2.222 193 E HA 0.042 4.395 4.350 0.005 0.000 0.312 193 E C 0.820 177.409 176.600 -0.018 0.000 1.263 193 E CA -0.371 56.024 56.400 -0.009 0.000 1.356 193 E CB 0.053 29.745 29.700 -0.013 0.000 1.180 193 E HN 0.047 nan 8.360 nan 0.000 0.494 194 V N 2.430 122.340 119.914 -0.007 0.000 2.250 194 V HA -0.357 3.766 4.120 0.005 0.000 0.253 194 V C 1.520 177.609 176.094 -0.008 0.000 1.065 194 V CA 2.178 64.475 62.300 -0.005 0.000 1.039 194 V CB -0.354 31.472 31.823 0.005 0.000 0.647 194 V HN 0.536 nan 8.190 nan 0.000 0.446 195 D N -0.159 120.243 120.400 0.002 0.000 2.117 195 D HA -0.126 4.517 4.640 0.005 0.000 0.197 195 D C 2.305 178.608 176.300 0.006 0.000 0.987 195 D CA 1.880 55.888 54.000 0.013 0.000 0.829 195 D CB -0.581 40.237 40.800 0.031 0.000 0.961 195 D HN 0.461 nan 8.370 nan 0.000 0.460 196 T N 0.359 114.904 114.554 -0.015 0.000 2.821 196 T HA -0.072 4.282 4.350 0.005 0.000 0.267 196 T C 2.240 176.838 174.700 -0.171 0.000 1.046 196 T CA 0.619 62.673 62.100 -0.076 0.000 1.139 196 T CB -0.269 68.538 68.868 -0.102 0.000 0.871 196 T HN -0.016 nan 8.240 nan 0.000 0.454 197 V N 1.426 121.264 119.914 -0.127 0.000 2.295 197 V HA -0.178 3.945 4.120 0.005 0.000 0.246 197 V C 2.533 178.580 176.094 -0.078 0.000 1.049 197 V CA 1.878 64.105 62.300 -0.121 0.000 1.024 197 V CB -0.561 31.220 31.823 -0.069 0.000 0.648 197 V HN 0.529 nan 8.190 nan 0.000 0.447 198 E N -0.210 119.966 120.200 -0.040 0.000 2.072 198 E HA -0.238 4.115 4.350 0.005 0.000 0.191 198 E C 2.127 178.717 176.600 -0.016 0.000 0.985 198 E CA 1.412 57.800 56.400 -0.019 0.000 0.801 198 E CB -0.126 29.569 29.700 -0.008 0.000 0.750 198 E HN 0.507 nan 8.360 nan 0.000 0.452 199 I N 0.398 120.969 120.570 0.002 0.000 2.493 199 I HA -0.238 3.935 4.170 0.005 0.000 0.254 199 I C 2.024 178.163 176.117 0.037 0.000 1.160 199 I CA 0.794 62.117 61.300 0.039 0.000 1.445 199 I CB -0.217 37.860 38.000 0.128 0.000 1.086 199 I HN 0.299 nan 8.210 nan 0.000 0.433 200 C N 0.620 119.919 119.300 -0.001 0.000 2.413 200 C HA -0.111 4.352 4.460 0.005 0.000 0.276 200 C C 2.875 177.872 174.990 0.010 0.000 1.236 200 C CA 1.195 60.221 59.018 0.014 0.000 1.735 200 C CB -1.944 25.724 27.740 -0.119 0.000 2.031 200 C HN 0.688 nan 8.230 nan 0.000 0.474 201 G N -0.201 108.588 108.800 -0.020 0.000 2.432 201 G HA2 -0.007 3.956 3.960 0.005 0.000 0.219 201 G HA3 -0.007 3.956 3.960 0.005 0.000 0.219 201 G C 1.816 176.690 174.900 -0.043 0.000 1.135 201 G CA 1.078 46.163 45.100 -0.026 0.000 0.767 201 G HN 0.632 nan 8.290 nan 0.000 0.550 202 A N 0.760 123.548 122.820 -0.053 0.000 1.854 202 A HA 0.171 4.495 4.320 0.005 0.000 0.214 202 A C 2.390 179.894 177.584 -0.134 0.000 1.192 202 A CA 1.183 53.164 52.037 -0.092 0.000 0.611 202 A CB -0.430 18.508 19.000 -0.103 0.000 0.832 202 A HN 0.318 nan 8.150 nan 0.000 0.442 203 L N -0.005 121.136 121.223 -0.137 0.000 2.201 203 L HA -0.173 4.170 4.340 0.005 0.000 0.212 203 L C 2.403 179.216 176.870 -0.095 0.000 1.105 203 L CA 1.626 56.333 54.840 -0.222 0.000 0.775 203 L CB -0.619 41.333 42.059 -0.178 0.000 0.913 203 L HN 0.508 nan 8.230 nan 0.000 0.440 204 K N -0.239 120.156 120.400 -0.009 0.000 2.211 204 K HA -0.170 4.153 4.320 0.005 0.000 0.204 204 K C 1.588 178.170 176.600 -0.031 0.000 1.047 204 K CA 1.538 57.837 56.287 0.021 0.000 0.935 204 K CB -0.540 31.976 32.500 0.026 0.000 0.728 204 K HN 0.166 nan 8.250 nan 0.000 0.452 205 N N 0.452 119.106 118.700 -0.076 0.000 2.331 205 N HA -0.049 4.694 4.740 0.005 0.000 0.180 205 N C 1.533 176.969 175.510 -0.124 0.000 1.019 205 N CA 1.078 54.069 53.050 -0.099 0.000 0.881 205 N CB -0.046 38.381 38.487 -0.099 0.000 0.972 205 N HN 0.116 nan 8.380 nan 0.000 0.435 206 V N 0.488 120.316 119.914 -0.143 0.000 2.358 206 V HA -0.134 3.989 4.120 0.005 0.000 0.246 206 V C 2.376 178.445 176.094 -0.040 0.000 1.047 206 V CA 1.052 63.267 62.300 -0.141 0.000 1.035 206 V CB -0.433 31.203 31.823 -0.311 0.000 0.658 206 V HN 0.034 nan 8.190 nan 0.000 0.452 207 V N 0.557 120.498 119.914 0.046 0.000 2.343 207 V HA -0.236 3.887 4.120 0.005 0.000 0.247 207 V C 2.748 178.815 176.094 -0.044 0.000 1.051 207 V CA 1.914 64.272 62.300 0.098 0.000 1.036 207 V CB -1.256 30.656 31.823 0.148 0.000 0.654 207 V HN 0.542 nan 8.190 nan 0.000 0.451 208 A N -0.137 122.631 122.820 -0.086 0.000 1.940 208 A HA -0.175 4.148 4.320 0.005 0.000 0.219 208 A C 2.406 179.828 177.584 -0.270 0.000 1.176 208 A CA 2.105 54.055 52.037 -0.146 0.000 0.631 208 A CB -0.710 18.218 19.000 -0.120 0.000 0.814 208 A HN 0.346 nan 8.150 nan 0.000 0.446 209 V N -0.194 119.508 119.914 -0.353 0.000 2.407 209 V HA -0.186 3.937 4.120 0.005 0.000 0.248 209 V C 2.777 178.242 176.094 -1.048 0.000 1.055 209 V CA 1.922 63.826 62.300 -0.660 0.000 1.049 209 V CB -1.307 30.125 31.823 -0.652 0.000 0.662 209 V HN 0.629 nan 8.190 nan 0.000 0.455 210 G N -0.501 107.889 108.800 -0.683 0.000 2.422 210 G HA2 -0.198 3.765 3.960 0.005 0.000 0.218 210 G HA3 -0.198 3.765 3.960 0.005 0.000 0.218 210 G C 1.773 176.343 174.900 -0.549 0.000 1.146 210 G CA 1.014 45.684 45.100 -0.716 0.000 0.769 210 G HN 0.599 nan 8.290 nan 0.000 0.547 211 A N 0.944 123.579 122.820 -0.307 0.000 1.877 211 A HA 0.146 4.469 4.320 0.005 0.000 0.216 211 A C 2.725 180.186 177.584 -0.205 0.000 1.186 211 A CA 2.124 54.038 52.037 -0.206 0.000 0.620 211 A CB -1.120 17.767 19.000 -0.189 0.000 0.822 211 A HN 0.532 nan 8.150 nan 0.000 0.443 212 G N -1.450 107.198 108.800 -0.253 0.000 2.432 212 G HA2 -0.170 3.793 3.960 0.005 0.000 0.219 212 G HA3 -0.170 3.793 3.960 0.005 0.000 0.219 212 G C 1.494 176.391 174.900 -0.005 0.000 1.135 212 G CA 0.872 45.885 45.100 -0.144 0.000 0.767 212 G HN 0.527 nan 8.290 nan 0.000 0.550 213 F N 0.418 120.212 119.950 -0.260 0.000 2.102 213 F HA -0.163 4.367 4.527 0.006 0.000 0.298 213 F C 3.022 178.737 175.800 -0.142 0.000 1.105 213 F CA 0.565 58.406 58.000 -0.265 0.000 1.239 213 F CB -0.236 38.397 39.000 -0.613 0.000 0.991 213 F HN 0.162 nan 8.300 nan 0.000 0.474 214 C N 0.024 119.348 119.300 0.039 0.000 2.425 214 C HA -0.165 4.298 4.460 0.005 0.000 0.277 214 C C 2.312 177.457 174.990 0.259 0.000 1.280 214 C CA 0.721 59.849 59.018 0.184 0.000 1.744 214 C CB -0.937 26.841 27.740 0.062 0.000 1.989 214 C HN 0.455 nan 8.230 nan 0.000 0.491 215 D N 0.669 121.133 120.400 0.107 0.000 2.117 215 D HA -0.051 4.592 4.640 0.005 0.000 0.198 215 D C 2.337 178.683 176.300 0.076 0.000 0.982 215 D CA 1.730 55.775 54.000 0.076 0.000 0.828 215 D CB -0.767 40.036 40.800 0.005 0.000 0.967 215 D HN 0.553 nan 8.370 nan 0.000 0.464 216 G N 0.210 109.063 108.800 0.089 0.000 2.509 216 G HA2 -0.119 3.844 3.960 0.005 0.000 0.218 216 G HA3 -0.119 3.844 3.960 0.005 0.000 0.218 216 G C 1.504 176.435 174.900 0.052 0.000 1.124 216 G CA 0.035 45.176 45.100 0.069 0.000 0.776 216 G HN 0.256 nan 8.290 nan 0.000 0.547 217 L N -0.225 121.062 121.223 0.107 0.000 2.592 217 L HA 0.270 4.613 4.340 0.005 0.000 0.227 217 L C 1.941 178.727 176.870 -0.139 0.000 1.127 217 L CA 0.509 55.396 54.840 0.078 0.000 0.884 217 L CB 0.262 42.522 42.059 0.335 0.000 1.065 217 L HN 0.357 nan 8.230 nan 0.000 0.457 218 G N -0.519 108.217 108.800 -0.106 0.000 2.159 218 G HA2 -0.268 3.695 3.960 0.005 0.000 0.227 218 G HA3 -0.268 3.695 3.960 0.005 0.000 0.227 218 G C 0.130 174.848 174.900 -0.303 0.000 0.986 218 G CA -0.469 44.493 45.100 -0.230 0.000 0.651 218 G HN 0.146 nan 8.290 nan 0.000 0.523 219 F N 0.612 120.570 119.950 0.013 0.000 2.375 219 F HA 0.620 5.150 4.527 0.006 0.000 0.313 219 F C 1.516 177.321 175.800 0.009 0.000 1.176 219 F CA 0.631 58.641 58.000 0.016 0.000 1.142 219 F CB 0.779 39.796 39.000 0.029 0.000 1.275 219 F HN 0.163 nan 8.300 nan 0.000 0.544 220 G N -0.330 108.611 108.800 0.235 0.000 3.099 220 G HA2 0.143 4.106 3.960 0.005 0.000 0.151 220 G HA3 0.143 4.106 3.960 0.005 0.000 0.151 220 G C 0.190 175.164 174.900 0.124 0.000 1.265 220 G CA -0.330 44.853 45.100 0.138 0.000 0.981 220 G HN 0.500 nan 8.290 nan 0.000 0.601 221 D N 0.217 120.693 120.400 0.128 0.000 2.149 221 D HA -0.095 4.548 4.640 0.005 0.000 0.201 221 D C 2.111 178.484 176.300 0.120 0.000 0.972 221 D CA 0.731 54.823 54.000 0.153 0.000 0.835 221 D CB 0.016 40.923 40.800 0.179 0.000 0.966 221 D HN 0.134 nan 8.370 nan 0.000 0.476 222 N N 0.297 119.057 118.700 0.100 0.000 2.166 222 N HA -0.089 4.654 4.740 0.005 0.000 0.186 222 N C 1.756 177.297 175.510 0.052 0.000 1.019 222 N CA 1.012 54.107 53.050 0.074 0.000 0.856 222 N CB -0.480 38.050 38.487 0.071 0.000 0.993 222 N HN 0.149 nan 8.380 nan 0.000 0.426 223 T N 0.417 115.005 114.554 0.057 0.000 2.851 223 T HA -0.047 4.306 4.350 0.005 0.000 0.262 223 T C 1.853 176.549 174.700 -0.007 0.000 1.043 223 T CA 0.872 62.969 62.100 -0.005 0.000 1.140 223 T CB 0.077 68.927 68.868 -0.029 0.000 0.872 223 T HN 0.259 nan 8.240 nan 0.000 0.446 224 K N 1.169 121.574 120.400 0.008 0.000 2.148 224 K HA 0.038 4.361 4.320 0.005 0.000 0.204 224 K C 2.406 179.012 176.600 0.009 0.000 1.050 224 K CA 1.046 57.308 56.287 -0.042 0.000 0.942 224 K CB -0.253 32.145 32.500 -0.171 0.000 0.724 224 K HN 0.265 nan 8.250 nan 0.000 0.446 225 A N 0.915 123.770 122.820 0.057 0.000 1.898 225 A HA -0.060 4.263 4.320 0.005 0.000 0.216 225 A C 2.304 179.904 177.584 0.026 0.000 1.181 225 A CA 1.680 53.760 52.037 0.072 0.000 0.620 225 A CB -0.741 18.307 19.000 0.080 0.000 0.819 225 A HN 0.451 nan 8.150 nan 0.000 0.442 226 A N -0.523 122.298 122.820 0.003 0.000 1.930 226 A HA 0.025 4.348 4.320 0.005 0.000 0.217 226 A C 2.202 179.760 177.584 -0.043 0.000 1.175 226 A CA 1.703 53.721 52.037 -0.032 0.000 0.627 226 A CB -0.857 18.117 19.000 -0.043 0.000 0.815 226 A HN 0.372 nan 8.150 nan 0.000 0.443 227 V N 0.236 120.143 119.914 -0.012 0.000 2.343 227 V HA -0.271 3.853 4.120 0.005 0.000 0.247 227 V C 2.407 178.508 176.094 0.012 0.000 1.051 227 V CA 2.022 64.334 62.300 0.021 0.000 1.036 227 V CB -0.690 31.164 31.823 0.053 0.000 0.654 227 V HN 0.573 nan 8.190 nan 0.000 0.451 228 I N -0.543 120.036 120.570 0.015 0.000 2.226 228 I HA -0.242 3.931 4.170 0.005 0.000 0.245 228 I C 2.783 178.908 176.117 0.013 0.000 1.100 228 I CA 1.646 62.966 61.300 0.034 0.000 1.374 228 I CB -0.439 37.599 38.000 0.062 0.000 1.057 228 I HN 0.205 nan 8.210 nan 0.000 0.413 229 R N 1.168 121.659 120.500 -0.015 0.000 2.073 229 R HA -0.154 4.190 4.340 0.005 0.000 0.234 229 R C 2.335 178.568 176.300 -0.111 0.000 1.134 229 R CA 1.532 57.605 56.100 -0.046 0.000 0.952 229 R CB -0.225 30.042 30.300 -0.054 0.000 0.850 229 R HN 0.329 nan 8.270 nan 0.000 0.433 230 L N -0.730 120.383 121.223 -0.184 0.000 2.156 230 L HA -0.019 4.324 4.340 0.005 0.000 0.208 230 L C 2.549 179.276 176.870 -0.239 0.000 1.095 230 L CA 1.115 55.730 54.840 -0.375 0.000 0.770 230 L CB -0.584 41.132 42.059 -0.573 0.000 0.914 230 L HN 0.395 nan 8.230 nan 0.000 0.439 231 G N 0.316 109.064 108.800 -0.087 0.000 2.402 231 G HA2 -0.171 3.792 3.960 0.005 0.000 0.216 231 G HA3 -0.171 3.792 3.960 0.005 0.000 0.216 231 G C 0.857 175.785 174.900 0.047 0.000 1.162 231 G CA 0.078 45.191 45.100 0.022 0.000 0.777 231 G HN 0.079 nan 8.290 nan 0.000 0.539 237 A N 0.990 123.876 122.820 0.111 0.000 1.898 237 A HA -0.170 4.153 4.320 0.005 0.000 0.216 237 A C 2.019 179.843 177.584 0.400 0.000 1.181 237 A CA 1.794 53.969 52.037 0.230 0.000 0.620 237 A CB -0.796 18.342 19.000 0.229 0.000 0.819 237 A HN 0.461 nan 8.150 nan 0.000 0.442 238 F N 0.905 121.135 119.950 0.467 0.000 2.161 238 F HA -0.123 4.407 4.527 0.005 0.000 0.300 238 F C 2.480 178.474 175.800 0.323 0.000 1.089 238 F CA 1.343 59.535 58.000 0.320 0.000 1.282 238 F CB -0.160 38.919 39.000 0.132 0.000 1.010 238 F HN 0.252 nan 8.300 nan 0.000 0.485 239 A N -0.044 123.055 122.820 0.465 0.000 1.929 239 A HA -0.138 4.185 4.320 0.005 0.000 0.216 239 A C 2.201 179.902 177.584 0.194 0.000 1.176 239 A CA 1.466 53.735 52.037 0.387 0.000 0.628 239 A CB -0.533 18.782 19.000 0.525 0.000 0.816 239 A HN 0.409 nan 8.150 nan 0.000 0.444 240 K N -0.320 120.163 120.400 0.138 0.000 2.148 240 K HA 0.036 4.359 4.320 0.005 0.000 0.204 240 K C 1.811 178.366 176.600 -0.074 0.000 1.050 240 K CA 0.992 57.308 56.287 0.048 0.000 0.942 240 K CB -0.275 32.247 32.500 0.037 0.000 0.724 240 K HN 0.428 nan 8.250 nan 0.000 0.446 241 L N -0.580 120.536 121.223 -0.179 0.000 2.044 241 L HA -0.099 4.244 4.340 0.005 0.000 0.205 241 L C 1.715 178.131 176.870 -0.758 0.000 1.075 241 L CA 1.497 56.017 54.840 -0.534 0.000 0.747 241 L CB -0.137 41.449 42.059 -0.789 0.000 0.903 241 L HN 0.135 nan 8.230 nan 0.000 0.435 242 F N -1.924 117.850 119.950 -0.294 0.000 2.704 242 F HA 0.141 4.671 4.527 0.005 0.000 0.304 242 F C 1.275 177.023 175.800 -0.086 0.000 1.094 242 F CA -0.674 57.175 58.000 -0.252 0.000 1.275 242 F CB -0.163 38.538 39.000 -0.498 0.000 1.073 242 F HN -0.025 nan 8.300 nan 0.000 0.586 243 C N 1.173 120.537 119.300 0.106 0.000 2.539 243 C HA 0.435 4.898 4.460 0.005 0.000 0.392 243 C C 1.078 176.103 174.990 0.059 0.000 1.269 243 C CA -0.610 58.475 59.018 0.112 0.000 2.250 243 C CB 0.153 27.972 27.740 0.132 0.000 2.584 243 C HN 0.318 nan 8.230 nan 0.000 0.589 244 S N 1.933 117.665 115.700 0.054 0.000 2.617 244 S HA 0.578 5.051 4.470 0.005 0.000 0.259 244 S C 0.667 175.285 174.600 0.029 0.000 1.301 244 S CA 0.231 58.450 58.200 0.032 0.000 0.984 244 S CB 0.118 63.336 63.200 0.029 0.000 0.954 244 S HN 1.558 nan 8.310 nan 0.000 0.572 245 G N 1.205 110.017 108.800 0.019 0.000 2.909 245 G HA2 -0.179 3.784 3.960 0.005 0.000 0.385 245 G HA3 -0.179 3.784 3.960 0.005 0.000 0.385 245 G C -2.941 171.975 174.900 0.027 0.000 1.436 245 G CA -1.003 44.109 45.100 0.020 0.000 0.949 245 G HN 0.600 nan 8.290 nan 0.000 0.556 246 P HA 0.365 nan 4.420 nan 0.000 0.263 246 P C -0.277 177.056 177.300 0.055 0.000 1.195 246 P CA -0.167 62.954 63.100 0.035 0.000 0.762 246 P CB 0.933 32.651 31.700 0.029 0.000 0.799 247 V N 3.864 123.824 119.914 0.076 0.000 2.483 247 V HA 0.367 4.490 4.120 0.005 0.000 0.297 247 V C -0.293 175.889 176.094 0.147 0.000 1.027 247 V CA -0.344 62.033 62.300 0.128 0.000 0.855 247 V CB 2.001 33.929 31.823 0.176 0.000 0.995 247 V HN 0.520 nan 8.190 nan 0.000 0.424 248 S N 2.595 118.395 115.700 0.168 0.000 2.500 248 S HA 0.382 4.855 4.470 0.005 0.000 0.301 248 S C 1.021 175.789 174.600 0.280 0.000 1.092 248 S CA -0.606 57.695 58.200 0.168 0.000 1.030 248 S CB 1.786 65.049 63.200 0.104 0.000 1.031 248 S HN 0.607 nan 8.310 nan 0.000 0.483 249 S N 2.402 118.245 115.700 0.239 0.000 2.372 249 S HA -0.255 4.218 4.470 0.005 0.000 0.227 249 S C 2.307 177.097 174.600 0.316 0.000 1.044 249 S CA 1.708 60.068 58.200 0.267 0.000 1.050 249 S CB -0.757 62.509 63.200 0.109 0.000 0.901 249 S HN 0.938 nan 8.310 nan 0.000 0.447 250 A N 1.154 124.085 122.820 0.184 0.000 1.927 250 A HA -0.227 4.096 4.320 0.005 0.000 0.220 250 A C 2.313 179.969 177.584 0.121 0.000 1.185 250 A CA 2.382 54.497 52.037 0.130 0.000 0.639 250 A CB -1.584 17.464 19.000 0.081 0.000 0.820 250 A HN 0.515 nan 8.150 nan 0.000 0.451 251 T N -0.707 113.905 114.554 0.096 0.000 2.849 251 T HA -0.137 4.216 4.350 0.005 0.000 0.270 251 T C 1.217 175.839 174.700 -0.130 0.000 1.066 251 T CA 1.515 63.584 62.100 -0.050 0.000 1.130 251 T CB -0.473 68.302 68.868 -0.155 0.000 0.864 251 T HN 0.461 nan 8.240 nan 0.000 0.481 252 F N 0.654 120.631 119.950 0.045 0.000 2.699 252 F HA 0.220 4.749 4.527 0.004 0.000 0.298 252 F C 1.658 177.482 175.800 0.039 0.000 1.154 252 F CA 0.358 58.387 58.000 0.049 0.000 1.457 252 F CB -0.489 38.548 39.000 0.063 0.000 1.106 252 F HN 0.141 nan 8.300 nan 0.000 0.585 253 L N -1.078 120.234 121.223 0.148 0.000 2.592 253 L HA 0.078 4.421 4.340 0.005 0.000 0.227 253 L C 0.976 177.873 176.870 0.046 0.000 1.127 253 L CA 0.072 54.970 54.840 0.096 0.000 0.884 253 L CB -0.306 41.804 42.059 0.085 0.000 1.065 253 L HN -0.070 nan 8.230 nan 0.000 0.457 254 E N -0.135 120.073 120.200 0.013 0.000 2.376 254 E HA 0.019 4.372 4.350 0.005 0.000 0.254 254 E C 1.030 177.619 176.600 -0.018 0.000 1.213 254 E CA 0.005 56.395 56.400 -0.015 0.000 0.945 254 E CB 1.049 30.721 29.700 -0.047 0.000 1.057 254 E HN -0.166 nan 8.360 nan 0.000 0.479 255 S N 0.339 116.018 115.700 -0.035 0.000 2.400 255 S HA -0.175 4.298 4.470 0.005 0.000 0.232 255 S C 2.016 176.594 174.600 -0.035 0.000 1.025 255 S CA 1.728 59.904 58.200 -0.040 0.000 0.993 255 S CB -0.438 62.715 63.200 -0.079 0.000 0.808 255 S HN 0.660 nan 8.310 nan 0.000 0.478 256 C N 0.293 119.564 119.300 -0.049 0.000 2.419 256 C HA 0.285 4.748 4.460 0.005 0.000 0.281 256 C C 2.267 177.236 174.990 -0.035 0.000 1.336 256 C CA 0.066 59.053 59.018 -0.051 0.000 1.770 256 C CB -1.878 25.814 27.740 -0.080 0.000 1.929 256 C HN 0.547 nan 8.230 nan 0.000 0.509 257 G N 0.185 108.975 108.800 -0.018 0.000 2.593 257 G HA2 0.194 4.157 3.960 0.005 0.000 0.212 257 G HA3 0.194 4.157 3.960 0.005 0.000 0.212 257 G C 1.437 176.406 174.900 0.114 0.000 1.934 257 G CA 0.685 45.830 45.100 0.076 0.000 0.861 257 G HN 0.359 nan 8.290 nan 0.000 0.629 258 V N 1.509 121.498 119.914 0.126 0.000 2.324 258 V HA -0.118 4.005 4.120 0.005 0.000 0.250 258 V C 3.117 179.253 176.094 0.070 0.000 1.060 258 V CA 3.043 65.405 62.300 0.104 0.000 1.042 258 V CB -0.757 31.124 31.823 0.096 0.000 0.650 258 V HN 0.531 nan 8.190 nan 0.000 0.450 259 A N -0.704 122.143 122.820 0.046 0.000 1.873 259 A HA -0.222 4.101 4.320 0.005 0.000 0.215 259 A C 2.112 179.709 177.584 0.022 0.000 1.186 259 A CA 1.818 53.872 52.037 0.029 0.000 0.616 259 A CB -0.909 18.096 19.000 0.009 0.000 0.823 259 A HN 0.625 nan 8.150 nan 0.000 0.442 260 D N -0.503 119.902 120.400 0.009 0.000 2.178 260 D HA -0.131 4.512 4.640 0.005 0.000 0.201 260 D C 1.730 178.038 176.300 0.014 0.000 0.980 260 D CA 0.974 54.969 54.000 -0.008 0.000 0.842 260 D CB -0.197 40.588 40.800 -0.024 0.000 0.948 260 D HN 0.237 nan 8.370 nan 0.000 0.472 261 L N 0.441 121.691 121.223 0.044 0.000 2.056 261 L HA -0.038 4.305 4.340 0.005 0.000 0.207 261 L C 2.219 179.133 176.870 0.074 0.000 1.078 261 L CA 1.310 56.186 54.840 0.059 0.000 0.749 261 L CB -0.504 41.608 42.059 0.089 0.000 0.901 261 L HN 0.080 nan 8.230 nan 0.000 0.433 262 I N -1.628 118.999 120.570 0.095 0.000 2.202 262 I HA -0.278 3.895 4.170 0.005 0.000 0.242 262 I C 2.397 178.629 176.117 0.191 0.000 1.091 262 I CA 1.707 63.105 61.300 0.163 0.000 1.368 262 I CB -0.670 37.396 38.000 0.110 0.000 1.058 262 I HN 0.232 nan 8.210 nan 0.000 0.410 263 T N -0.117 114.492 114.554 0.092 0.000 2.821 263 T HA -0.134 4.219 4.350 0.005 0.000 0.267 263 T C 1.843 176.578 174.700 0.058 0.000 1.046 263 T CA 2.028 64.171 62.100 0.071 0.000 1.139 263 T CB -0.145 68.729 68.868 0.010 0.000 0.871 263 T HN 0.362 nan 8.240 nan 0.000 0.454 264 T N 0.574 115.141 114.554 0.022 0.000 2.770 264 T HA -0.075 4.278 4.350 0.005 0.000 0.263 264 T C 2.207 176.898 174.700 -0.015 0.000 1.039 264 T CA 1.274 63.364 62.100 -0.016 0.000 1.142 264 T CB -0.720 68.123 68.868 -0.042 0.000 0.868 264 T HN 0.451 nan 8.240 nan 0.000 0.435 265 C N 0.397 119.694 119.300 -0.006 0.000 2.410 265 C HA -0.033 4.430 4.460 0.005 0.000 0.281 265 C C 2.318 177.213 174.990 -0.160 0.000 1.318 265 C CA 0.201 59.167 59.018 -0.086 0.000 1.776 265 C CB -1.388 26.299 27.740 -0.089 0.000 1.942 265 C HN 0.550 nan 8.230 nan 0.000 0.508 266 Y N -0.141 120.148 120.300 -0.019 0.000 2.436 266 Y HA 0.214 4.767 4.550 0.005 0.000 0.288 266 Y C 2.359 178.251 175.900 -0.014 0.000 1.112 266 Y CA 1.385 59.479 58.100 -0.010 0.000 1.220 266 Y CB -0.010 38.450 38.460 -0.001 0.000 1.073 266 Y HN 0.293 nan 8.280 nan 0.000 0.552 267 G N -0.837 108.028 108.800 0.108 0.000 4.385 267 G HA2 0.303 4.266 3.960 0.005 0.000 0.283 267 G HA3 0.303 4.266 3.960 0.005 0.000 0.283 267 G C 0.329 175.232 174.900 0.004 0.000 1.020 267 G CA 0.143 45.275 45.100 0.054 0.000 0.790 267 G HN 0.349 nan 8.290 nan 0.000 0.420 268 G N -0.221 108.567 108.800 -0.019 0.000 2.537 268 G HA2 0.412 4.375 3.960 0.005 0.000 0.273 268 G HA3 0.412 4.375 3.960 0.005 0.000 0.273 268 G C 0.750 175.621 174.900 -0.048 0.000 1.189 268 G CA -0.604 44.468 45.100 -0.047 0.000 0.881 268 G HN 0.208 nan 8.290 nan 0.000 0.535 269 R N -0.061 120.409 120.500 -0.051 0.000 2.092 269 R HA -0.083 4.260 4.340 0.005 0.000 0.231 269 R C 2.378 178.643 176.300 -0.058 0.000 1.119 269 R CA 1.556 57.631 56.100 -0.041 0.000 0.970 269 R CB -0.191 30.090 30.300 -0.031 0.000 0.864 269 R HN 0.606 nan 8.270 nan 0.000 0.440 270 N N 0.277 118.929 118.700 -0.080 0.000 2.149 270 N HA -0.189 4.554 4.740 0.005 0.000 0.188 270 N C 1.710 177.136 175.510 -0.141 0.000 1.019 270 N CA 1.132 54.114 53.050 -0.114 0.000 0.857 270 N CB -0.076 38.335 38.487 -0.128 0.000 0.997 270 N HN 0.147 nan 8.380 nan 0.000 0.426 271 R N 1.440 121.866 120.500 -0.122 0.000 2.062 271 R HA -0.090 4.253 4.340 0.005 0.000 0.231 271 R C 2.012 178.262 176.300 -0.084 0.000 1.136 271 R CA 1.348 57.369 56.100 -0.131 0.000 0.948 271 R CB -0.154 30.079 30.300 -0.112 0.000 0.845 271 R HN 0.146 nan 8.270 nan 0.000 0.430 272 K N 0.223 120.592 120.400 -0.052 0.000 2.020 272 K HA -0.135 4.188 4.320 0.005 0.000 0.212 272 K C 1.966 178.564 176.600 -0.003 0.000 1.050 272 K CA 1.963 58.237 56.287 -0.021 0.000 0.929 272 K CB -0.108 32.384 32.500 -0.013 0.000 0.714 272 K HN 0.098 nan 8.250 nan 0.000 0.443 273 V N 1.228 121.135 119.914 -0.012 0.000 2.343 273 V HA -0.245 3.878 4.120 0.005 0.000 0.247 273 V C 2.468 178.599 176.094 0.061 0.000 1.051 273 V CA 1.937 64.248 62.300 0.018 0.000 1.036 273 V CB -0.721 31.098 31.823 -0.005 0.000 0.654 273 V HN 0.526 nan 8.190 nan 0.000 0.451 274 A N -0.470 122.342 122.820 -0.012 0.000 1.883 274 A HA -0.270 4.053 4.320 0.005 0.000 0.217 274 A C 2.346 180.069 177.584 0.231 0.000 1.186 274 A CA 1.965 54.021 52.037 0.032 0.000 0.624 274 A CB -0.527 18.257 19.000 -0.359 0.000 0.822 274 A HN 0.528 nan 8.150 nan 0.000 0.444 275 E N 0.277 120.539 120.200 0.103 0.000 2.077 275 E HA -0.168 4.185 4.350 0.005 0.000 0.193 275 E C 2.210 178.882 176.600 0.120 0.000 0.989 275 E CA 1.346 57.813 56.400 0.112 0.000 0.800 275 E CB -0.323 29.401 29.700 0.040 0.000 0.746 275 E HN 0.473 nan 8.360 nan 0.000 0.452 276 A N 0.494 123.375 122.820 0.101 0.000 1.933 276 A HA -0.163 4.160 4.320 0.005 0.000 0.218 276 A C 2.093 179.745 177.584 0.113 0.000 1.175 276 A CA 1.222 53.306 52.037 0.078 0.000 0.628 276 A CB -0.908 18.124 19.000 0.054 0.000 0.814 276 A HN 0.438 nan 8.150 nan 0.000 0.444 277 F N 0.993 120.957 119.950 0.022 0.000 2.075 277 F HA -0.104 4.427 4.527 0.006 0.000 0.297 277 F C 2.546 178.318 175.800 -0.045 0.000 1.113 277 F CA 1.554 59.556 58.000 0.003 0.000 1.218 277 F CB -0.383 38.658 39.000 0.069 0.000 0.984 277 F HN 0.253 nan 8.300 nan 0.000 0.472 278 A N 0.367 123.355 122.820 0.281 0.000 1.908 278 A HA -0.249 4.074 4.320 0.005 0.000 0.218 278 A C 2.314 179.867 177.584 -0.053 0.000 1.181 278 A CA 2.047 54.123 52.037 0.065 0.000 0.627 278 A CB -0.858 18.206 19.000 0.105 0.000 0.818 278 A HN 0.535 nan 8.150 nan 0.000 0.445 279 R N -0.990 119.496 120.500 -0.024 0.000 2.066 279 R HA -0.076 4.267 4.340 0.005 0.000 0.224 279 R C 2.390 178.639 176.300 -0.086 0.000 1.122 279 R CA 1.925 57.996 56.100 -0.047 0.000 0.974 279 R CB -0.312 29.979 30.300 -0.016 0.000 0.871 279 R HN 0.621 nan 8.270 nan 0.000 0.435 280 T N -3.694 110.799 114.554 -0.101 0.000 3.044 280 T HA 0.178 4.532 4.350 0.005 0.000 0.255 280 T C 1.391 175.984 174.700 -0.178 0.000 1.073 280 T CA 0.765 62.796 62.100 -0.116 0.000 1.125 280 T CB 0.463 69.280 68.868 -0.085 0.000 0.908 280 T HN 0.442 nan 8.240 nan 0.000 0.480 281 G N 1.535 110.156 108.800 -0.299 0.000 2.179 281 G HA2 -0.257 3.706 3.960 0.005 0.000 0.260 281 G HA3 -0.257 3.706 3.960 0.005 0.000 0.260 281 G C 0.024 174.715 174.900 -0.348 0.000 0.977 281 G CA 0.300 45.168 45.100 -0.386 0.000 0.641 281 G HN 0.703 nan 8.290 nan 0.000 0.533 282 K N 1.555 121.803 120.400 -0.253 0.000 2.326 282 K HA 0.449 4.772 4.320 0.005 0.000 0.275 282 K C 1.351 177.866 176.600 -0.141 0.000 1.018 282 K CA 0.346 56.543 56.287 -0.151 0.000 0.962 282 K CB 0.708 33.164 32.500 -0.073 0.000 0.953 282 K HN 0.515 nan 8.250 nan 0.000 0.475 283 S N 2.384 118.050 115.700 -0.057 0.000 2.572 283 S HA 0.004 4.477 4.470 0.005 0.000 0.267 283 S C 1.520 176.211 174.600 0.151 0.000 1.361 283 S CA -0.660 57.569 58.200 0.048 0.000 1.009 283 S CB 0.388 63.604 63.200 0.026 0.000 0.888 283 S HN 0.416 nan 8.310 nan 0.000 0.553 284 I N 1.301 121.997 120.570 0.210 0.000 2.163 284 I HA -0.169 4.004 4.170 0.005 0.000 0.243 284 I C 2.742 178.891 176.117 0.053 0.000 1.085 284 I CA 2.102 63.473 61.300 0.118 0.000 1.347 284 I CB -1.690 36.283 38.000 -0.045 0.000 1.044 284 I HN 0.999 nan 8.210 nan 0.000 0.408 285 E N 0.778 120.998 120.200 0.034 0.000 2.097 285 E HA -0.311 4.042 4.350 0.005 0.000 0.196 285 E C 2.244 178.856 176.600 0.021 0.000 1.000 285 E CA 1.752 58.165 56.400 0.021 0.000 0.804 285 E CB -0.130 29.581 29.700 0.020 0.000 0.740 285 E HN 0.535 nan 8.360 nan 0.000 0.454 286 Q N 0.019 119.833 119.800 0.023 0.000 2.123 286 Q HA -0.127 4.216 4.340 0.005 0.000 0.199 286 Q C 2.305 178.315 176.000 0.016 0.000 0.966 286 Q CA 1.099 56.911 55.803 0.014 0.000 0.845 286 Q CB 0.013 28.753 28.738 0.003 0.000 0.907 286 Q HN 0.398 nan 8.270 nan 0.000 0.439 287 L N 0.388 121.630 121.223 0.031 0.000 2.093 287 L HA -0.167 4.176 4.340 0.005 0.000 0.208 287 L C 2.216 179.099 176.870 0.021 0.000 1.085 287 L CA 1.226 56.085 54.840 0.032 0.000 0.755 287 L CB -0.247 41.849 42.059 0.063 0.000 0.904 287 L HN 0.270 nan 8.230 nan 0.000 0.435 288 E N 0.235 120.447 120.200 0.019 0.000 2.023 288 E HA -0.305 4.048 4.350 0.005 0.000 0.196 288 E C 2.112 178.717 176.600 0.008 0.000 1.003 288 E CA 1.512 57.918 56.400 0.009 0.000 0.809 288 E CB -0.103 29.598 29.700 0.003 0.000 0.755 288 E HN 0.261 nan 8.360 nan 0.000 0.449 289 K N 0.903 121.308 120.400 0.009 0.000 2.127 289 K HA -0.245 4.079 4.320 0.005 0.000 0.208 289 K C 1.393 177.996 176.600 0.004 0.000 1.047 289 K CA 1.718 58.010 56.287 0.008 0.000 0.927 289 K CB 0.051 32.556 32.500 0.008 0.000 0.716 289 K HN 0.090 nan 8.250 nan 0.000 0.450 290 E N -0.796 119.407 120.200 0.004 0.000 2.474 290 E HA 0.071 4.424 4.350 0.005 0.000 0.195 290 E C 0.787 177.386 176.600 -0.002 0.000 1.039 290 E CA 0.094 56.494 56.400 -0.001 0.000 0.881 290 E CB 0.498 30.197 29.700 -0.001 0.000 0.970 290 E HN 0.287 nan 8.360 nan 0.000 0.486 291 L N -0.776 120.448 121.223 0.001 0.000 3.617 291 L HA 0.126 4.469 4.340 0.005 0.000 0.336 291 L C 0.064 176.937 176.870 0.004 0.000 1.141 291 L CA 0.044 54.885 54.840 0.001 0.000 1.225 291 L CB 0.950 43.011 42.059 0.005 0.000 1.725 291 L HN 0.040 nan 8.230 nan 0.000 0.621 292 L N 0.613 121.841 121.223 0.008 0.000 3.347 292 L HA 0.299 4.642 4.340 0.005 0.000 0.306 292 L C 0.012 176.901 176.870 0.032 0.000 1.301 292 L CA -0.057 54.796 54.840 0.021 0.000 0.985 292 L CB -0.665 41.403 42.059 0.015 0.000 1.400 292 L HN 0.208 nan 8.230 nan 0.000 0.601 293 N N 0.325 119.037 118.700 0.020 0.000 2.708 293 N HA -0.249 4.494 4.740 0.005 0.000 0.251 293 N C 1.299 176.831 175.510 0.037 0.000 1.017 293 N CA 0.840 53.909 53.050 0.030 0.000 0.742 293 N CB -1.474 37.046 38.487 0.056 0.000 0.943 293 N HN 0.607 nan 8.380 nan 0.000 0.539 294 G N -2.170 106.640 108.800 0.017 0.000 2.189 294 G HA2 -0.408 3.555 3.960 0.005 0.000 0.267 294 G HA3 -0.408 3.555 3.960 0.005 0.000 0.267 294 G C -0.075 174.812 174.900 -0.021 0.000 0.975 294 G CA 0.452 45.554 45.100 0.003 0.000 0.644 294 G HN 0.516 nan 8.290 nan 0.000 0.537 295 Q N 0.287 120.077 119.800 -0.018 0.000 2.289 295 Q HA 0.298 4.641 4.340 0.005 0.000 0.273 295 Q C 0.545 176.518 176.000 -0.045 0.000 1.029 295 Q CA 0.163 55.934 55.803 -0.054 0.000 0.896 295 Q CB 1.042 29.765 28.738 -0.025 0.000 1.182 295 Q HN 0.369 nan 8.270 nan 0.000 0.385 296 K N 2.184 122.544 120.400 -0.065 0.000 2.447 296 K HA 0.042 4.365 4.320 0.005 0.000 0.281 296 K C -0.530 176.057 176.600 -0.021 0.000 1.031 296 K CA -0.255 56.009 56.287 -0.038 0.000 1.019 296 K CB 0.125 32.597 32.500 -0.045 0.000 0.918 296 K HN 0.370 nan 8.250 nan 0.000 0.476 297 L N 4.839 126.052 121.223 -0.017 0.000 2.416 297 L HA 0.033 4.376 4.340 0.005 0.000 0.272 297 L C 1.397 178.261 176.870 -0.011 0.000 1.161 297 L CA 0.653 55.479 54.840 -0.023 0.000 0.845 297 L CB 1.086 43.120 42.059 -0.042 0.000 1.119 297 L HN 0.808 nan 8.230 nan 0.000 0.464 298 Q N 3.292 123.084 119.800 -0.013 0.000 2.331 298 Q HA 0.011 4.354 4.340 0.005 0.000 0.203 298 Q C 1.498 177.483 176.000 -0.025 0.000 0.944 298 Q CA 0.990 56.795 55.803 0.002 0.000 0.892 298 Q CB -0.463 28.274 28.738 -0.001 0.000 0.983 298 Q HN 0.846 nan 8.270 nan 0.000 0.482 299 G N 2.804 111.566 108.800 -0.062 0.000 2.514 299 G HA2 -0.232 3.731 3.960 0.005 0.000 0.217 299 G HA3 -0.232 3.731 3.960 0.005 0.000 0.217 299 G C -0.850 174.019 174.900 -0.052 0.000 1.198 299 G CA 1.001 46.044 45.100 -0.094 0.000 0.780 299 G HN 0.408 nan 8.290 nan 0.000 0.565 300 P HA -0.019 nan 4.420 nan 0.000 0.215 300 P C 1.689 179.150 177.300 0.269 0.000 1.157 300 P CA 1.393 64.565 63.100 0.120 0.000 0.868 300 P CB -0.033 31.662 31.700 -0.007 0.000 0.788 301 E N -0.871 119.427 120.200 0.163 0.000 2.049 301 E HA -0.169 4.184 4.350 0.005 0.000 0.198 301 E C 1.948 178.565 176.600 0.028 0.000 1.007 301 E CA 1.807 58.267 56.400 0.100 0.000 0.809 301 E CB -0.811 28.927 29.700 0.063 0.000 0.749 301 E HN 0.240 nan 8.360 nan 0.000 0.450 302 T N 0.766 115.316 114.554 -0.007 0.000 2.746 302 T HA -0.155 4.198 4.350 0.005 0.000 0.267 302 T C 1.969 176.582 174.700 -0.145 0.000 1.039 302 T CA 1.207 63.250 62.100 -0.096 0.000 1.142 302 T CB -0.255 68.519 68.868 -0.156 0.000 0.866 302 T HN 0.274 nan 8.240 nan 0.000 0.444 303 A N 1.620 124.396 122.820 -0.072 0.000 1.940 303 A HA -0.141 4.182 4.320 0.005 0.000 0.219 303 A C 2.304 179.899 177.584 0.019 0.000 1.176 303 A CA 1.650 53.674 52.037 -0.020 0.000 0.631 303 A CB -0.580 18.519 19.000 0.165 0.000 0.814 303 A HN 0.372 nan 8.150 nan 0.000 0.446 304 R N -0.830 119.703 120.500 0.055 0.000 2.092 304 R HA -0.123 4.220 4.340 0.005 0.000 0.231 304 R C 1.964 178.168 176.300 -0.160 0.000 1.119 304 R CA 1.368 57.400 56.100 -0.113 0.000 0.970 304 R CB -0.148 29.968 30.300 -0.307 0.000 0.864 304 R HN 0.464 nan 8.270 nan 0.000 0.440 305 E N 0.768 120.892 120.200 -0.127 0.000 2.106 305 E HA -0.126 4.227 4.350 0.005 0.000 0.192 305 E C 2.068 178.568 176.600 -0.166 0.000 0.984 305 E CA 0.836 57.162 56.400 -0.124 0.000 0.806 305 E CB -0.082 29.557 29.700 -0.101 0.000 0.750 305 E HN 0.370 nan 8.360 nan 0.000 0.458 306 L N -0.218 120.865 121.223 -0.233 0.000 2.083 306 L HA -0.196 4.147 4.340 0.005 0.000 0.209 306 L C 2.551 179.313 176.870 -0.180 0.000 1.083 306 L CA 1.293 55.959 54.840 -0.290 0.000 0.752 306 L CB -0.657 41.105 42.059 -0.494 0.000 0.899 306 L HN 0.179 nan 8.230 nan 0.000 0.433 307 Y N 0.352 120.434 120.300 -0.363 0.000 2.242 307 Y HA -0.269 4.284 4.550 0.005 0.000 0.291 307 Y C 2.952 178.636 175.900 -0.361 0.000 1.137 307 Y CA 1.614 59.433 58.100 -0.469 0.000 1.181 307 Y CB -0.225 37.539 38.460 -1.159 0.000 0.989 307 Y HN 0.086 nan 8.280 nan 0.000 0.527 308 S N 0.151 115.672 115.700 -0.298 0.000 2.356 308 S HA -0.197 4.276 4.470 0.005 0.000 0.223 308 S C 2.001 176.509 174.600 -0.153 0.000 1.032 308 S CA 1.884 59.933 58.200 -0.252 0.000 1.005 308 S CB -0.662 62.503 63.200 -0.059 0.000 0.867 308 S HN 0.542 nan 8.310 nan 0.000 0.449 309 I N 1.121 121.604 120.570 -0.145 0.000 2.226 309 I HA -0.165 4.008 4.170 0.005 0.000 0.245 309 I C 2.216 178.238 176.117 -0.160 0.000 1.100 309 I CA 1.151 62.363 61.300 -0.146 0.000 1.374 309 I CB -0.379 37.456 38.000 -0.275 0.000 1.057 309 I HN 0.305 nan 8.210 nan 0.000 0.413 310 L N 0.308 121.417 121.223 -0.190 0.000 2.072 310 L HA -0.186 4.157 4.340 0.005 0.000 0.205 310 L C 2.732 179.516 176.870 -0.143 0.000 1.079 310 L CA 1.085 55.881 54.840 -0.073 0.000 0.752 310 L CB -0.717 41.375 42.059 0.055 0.000 0.906 310 L HN 0.314 nan 8.230 nan 0.000 0.436 311 Q N -0.989 118.559 119.800 -0.420 0.000 2.124 311 Q HA -0.228 4.115 4.340 0.005 0.000 0.202 311 Q C 1.999 177.802 176.000 -0.329 0.000 0.977 311 Q CA 1.652 57.151 55.803 -0.506 0.000 0.850 311 Q CB -0.606 27.496 28.738 -1.061 0.000 0.901 311 Q HN 0.426 nan 8.270 nan 0.000 0.429 312 H N 0.809 119.758 119.070 -0.201 0.000 2.456 312 H HA 0.046 4.605 4.556 0.005 0.000 0.296 312 H C 1.020 176.317 175.328 -0.052 0.000 1.079 312 H CA 1.474 57.456 56.048 -0.110 0.000 1.322 312 H CB 0.292 29.996 29.762 -0.097 0.000 1.388 312 H HN 0.431 nan 8.280 nan 0.000 0.538 313 K N -0.451 119.991 120.400 0.070 0.000 2.374 313 K HA 0.141 4.464 4.320 0.005 0.000 0.196 313 K C 0.842 177.475 176.600 0.054 0.000 1.023 313 K CA 0.381 56.715 56.287 0.079 0.000 1.103 313 K CB 0.983 33.563 32.500 0.133 0.000 0.848 313 K HN 0.263 nan 8.250 nan 0.000 0.528 314 G N 1.994 110.803 108.800 0.015 0.000 2.249 314 G HA2 -0.252 3.711 3.960 0.005 0.000 0.273 314 G HA3 -0.252 3.711 3.960 0.005 0.000 0.273 314 G C 0.307 175.236 174.900 0.048 0.000 1.036 314 G CA 0.017 45.125 45.100 0.015 0.000 0.824 314 G HN 0.316 nan 8.290 nan 0.000 0.504 315 L N -0.036 121.237 121.223 0.083 0.000 2.872 315 L HA 0.171 4.514 4.340 0.005 0.000 0.245 315 L C 2.295 179.281 176.870 0.193 0.000 1.211 315 L CA -0.370 54.563 54.840 0.154 0.000 1.013 315 L CB 0.491 42.709 42.059 0.265 0.000 1.326 315 L HN 0.175 nan 8.230 nan 0.000 0.525 316 V N 0.666 120.658 119.914 0.129 0.000 2.392 316 V HA -0.273 3.850 4.120 0.005 0.000 0.249 316 V C 2.265 178.465 176.094 0.177 0.000 1.059 316 V CA 2.234 64.637 62.300 0.172 0.000 1.051 316 V CB -0.436 31.478 31.823 0.152 0.000 0.658 316 V HN 0.694 nan 8.190 nan 0.000 0.455 317 D N -0.751 119.709 120.400 0.101 0.000 2.347 317 D HA -0.143 4.500 4.640 0.005 0.000 0.215 317 D C 1.744 178.030 176.300 -0.024 0.000 0.976 317 D CA 0.457 54.479 54.000 0.037 0.000 0.884 317 D CB -0.218 40.582 40.800 0.000 0.000 0.915 317 D HN 0.263 nan 8.370 nan 0.000 0.526 318 K N 0.073 120.478 120.400 0.007 0.000 2.211 318 K HA -0.019 4.304 4.320 0.005 0.000 0.203 318 K C 0.198 176.494 176.600 -0.508 0.000 1.050 318 K CA 0.415 56.580 56.287 -0.203 0.000 0.945 318 K CB -0.199 32.232 32.500 -0.116 0.000 0.732 318 K HN 0.272 nan 8.250 nan 0.000 0.451 319 F N 0.632 120.618 119.950 0.060 0.000 2.550 319 F HA 0.257 4.787 4.527 0.004 0.000 0.348 319 F C -1.759 174.063 175.800 0.037 0.000 1.219 319 F CA -2.379 55.639 58.000 0.030 0.000 1.203 319 F CB 1.518 40.633 39.000 0.193 0.000 1.436 319 F HN -0.127 nan 8.300 nan 0.000 0.541 320 P HA -0.236 nan 4.420 nan 0.000 0.215 320 P C 1.986 179.335 177.300 0.082 0.000 1.157 320 P CA 1.050 64.151 63.100 0.002 0.000 0.874 320 P CB 0.447 32.040 31.700 -0.179 0.000 0.790 321 L N -1.345 119.945 121.223 0.112 0.000 2.044 321 L HA 0.053 4.397 4.340 0.005 0.000 0.205 321 L C 1.225 178.316 176.870 0.368 0.000 1.075 321 L CA 0.919 55.853 54.840 0.156 0.000 0.747 321 L CB -1.671 40.466 42.059 0.131 0.000 0.903 321 L HN -0.133 nan 8.230 nan 0.000 0.435 325 V N 0.128 120.349 119.914 0.511 0.000 2.295 325 V HA -0.263 3.860 4.120 0.005 0.000 0.246 325 V C 2.227 178.502 176.094 0.300 0.000 1.049 325 V CA 2.638 65.189 62.300 0.418 0.000 1.024 325 V CB -0.935 31.034 31.823 0.243 0.000 0.648 325 V HN 0.680 nan 8.190 nan 0.000 0.447 326 Y N 1.338 121.755 120.300 0.194 0.000 2.114 326 Y HA -0.242 4.312 4.550 0.006 0.000 0.284 326 Y C 2.506 178.476 175.900 0.115 0.000 1.143 326 Y CA 1.889 60.086 58.100 0.161 0.000 1.135 326 Y CB -0.336 38.165 38.460 0.067 0.000 0.980 326 Y HN 0.156 nan 8.280 nan 0.000 0.499 327 K N -0.673 119.720 120.400 -0.012 0.000 2.103 327 K HA -0.152 4.171 4.320 0.005 0.000 0.207 327 K C 1.982 178.507 176.600 -0.126 0.000 1.048 327 K CA 1.637 57.852 56.287 -0.121 0.000 0.930 327 K CB -0.347 32.193 32.500 0.067 0.000 0.716 327 K HN 0.241 nan 8.250 nan 0.000 0.444 328 V N 0.483 120.379 119.914 -0.029 0.000 2.407 328 V HA -0.230 3.894 4.120 0.005 0.000 0.245 328 V C 2.298 178.263 176.094 -0.215 0.000 1.041 328 V CA 1.330 63.583 62.300 -0.078 0.000 1.040 328 V CB -0.221 31.541 31.823 -0.102 0.000 0.671 328 V HN 0.418 nan 8.190 nan 0.000 0.455 329 C N -0.947 118.170 119.300 -0.304 0.000 2.435 329 C HA -0.081 4.382 4.460 0.005 0.000 0.279 329 C C 2.274 176.758 174.990 -0.844 0.000 1.321 329 C CA 0.847 59.482 59.018 -0.637 0.000 1.752 329 C CB -0.858 26.480 27.740 -0.669 0.000 1.959 329 C HN 0.689 nan 8.230 nan 0.000 0.500 330 Y N -1.216 118.826 120.300 -0.430 0.000 2.425 330 Y HA 0.193 4.746 4.550 0.005 0.000 0.261 330 Y C 1.870 177.547 175.900 -0.371 0.000 1.084 330 Y CA 0.046 57.889 58.100 -0.428 0.000 1.248 330 Y CB -0.007 38.069 38.460 -0.639 0.000 1.270 330 Y HN 0.243 nan 8.280 nan 0.000 0.524 331 E N 0.064 120.104 120.200 -0.267 0.000 2.499 331 E HA 0.231 4.585 4.350 0.005 0.000 0.199 331 E C 1.174 177.732 176.600 -0.070 0.000 1.016 331 E CA 0.349 56.660 56.400 -0.148 0.000 0.933 331 E CB 0.425 30.032 29.700 -0.155 0.000 1.050 331 E HN 0.512 nan 8.360 nan 0.000 0.462 332 G N 2.282 111.047 108.800 -0.059 0.000 2.175 332 G HA2 -0.393 3.570 3.960 0.005 0.000 0.265 332 G HA3 -0.393 3.570 3.960 0.005 0.000 0.265 332 G C 0.309 175.200 174.900 -0.014 0.000 0.979 332 G CA 0.561 45.648 45.100 -0.022 0.000 0.663 332 G HN 0.403 nan 8.290 nan 0.000 0.533 333 Q N 0.938 120.726 119.800 -0.019 0.000 2.274 333 Q HA 0.320 4.663 4.340 0.005 0.000 0.280 333 Q C -2.017 173.979 176.000 -0.007 0.000 1.047 333 Q CA -1.250 54.554 55.803 0.001 0.000 0.907 333 Q CB 0.516 29.267 28.738 0.022 0.000 1.171 333 Q HN 0.247 nan 8.270 nan 0.000 0.381 334 P HA -0.124 nan 4.420 nan 0.000 0.265 334 P C 0.284 177.556 177.300 -0.046 0.000 1.193 334 P CA 0.024 63.104 63.100 -0.032 0.000 0.765 334 P CB 0.813 32.498 31.700 -0.024 0.000 0.823 335 V N 4.058 123.912 119.914 -0.100 0.000 2.594 335 V HA -0.133 3.990 4.120 0.005 0.000 0.253 335 V C 2.001 178.074 176.094 -0.036 0.000 1.069 335 V CA 2.615 64.807 62.300 -0.180 0.000 1.082 335 V CB -1.346 30.287 31.823 -0.318 0.000 0.680 335 V HN 0.799 nan 8.190 nan 0.000 0.469 336 G N -1.039 107.747 108.800 -0.024 0.000 2.653 336 G HA2 -0.168 3.795 3.960 0.005 0.000 0.212 336 G HA3 -0.168 3.795 3.960 0.005 0.000 0.212 336 G C 1.193 176.072 174.900 -0.034 0.000 1.138 336 G CA 0.604 45.707 45.100 0.005 0.000 0.782 336 G HN 0.645 nan 8.290 nan 0.000 0.535 337 E N -0.996 119.187 120.200 -0.028 0.000 2.476 337 E HA 0.170 4.523 4.350 0.005 0.000 0.196 337 E C 1.204 177.759 176.600 -0.074 0.000 1.029 337 E CA -0.673 55.656 56.400 -0.119 0.000 0.896 337 E CB 0.103 29.802 29.700 -0.001 0.000 1.012 337 E HN 0.402 nan 8.360 nan 0.000 0.475 338 F N 1.675 121.572 119.950 -0.088 0.000 2.102 338 F HA -0.237 4.293 4.527 0.005 0.000 0.298 338 F C 1.851 177.630 175.800 -0.035 0.000 1.105 338 F CA 1.166 59.160 58.000 -0.009 0.000 1.239 338 F CB 0.111 39.150 39.000 0.064 0.000 0.991 338 F HN 0.017 nan 8.300 nan 0.000 0.474 339 I N 0.045 120.595 120.570 -0.035 0.000 2.399 339 I HA -0.360 3.814 4.170 0.005 0.000 0.254 339 I C 2.278 178.332 176.117 -0.104 0.000 1.146 339 I CA 1.708 62.931 61.300 -0.130 0.000 1.412 339 I CB -1.858 36.070 38.000 -0.121 0.000 1.076 339 I HN 0.367 nan 8.210 nan 0.000 0.432 340 H N 0.126 119.138 119.070 -0.096 0.000 2.387 340 H HA -0.189 4.370 4.556 0.005 0.000 0.299 340 H C 2.491 177.738 175.328 -0.135 0.000 1.090 340 H CA 1.595 57.590 56.048 -0.089 0.000 1.332 340 H CB 0.034 29.764 29.762 -0.053 0.000 1.386 340 H HN 0.580 nan 8.280 nan 0.000 0.516 341 C N 0.447 119.678 119.300 -0.116 0.000 2.437 341 C HA 0.031 4.494 4.460 0.005 0.000 0.283 341 C C 2.222 177.143 174.990 -0.114 0.000 1.424 341 C CA 0.017 58.935 59.018 -0.166 0.000 1.782 341 C CB -1.193 26.355 27.740 -0.320 0.000 1.833 341 C HN 0.426 nan 8.230 nan 0.000 0.532 342 L N 0.087 121.226 121.223 -0.141 0.000 2.221 342 L HA 0.024 4.367 4.340 0.005 0.000 0.202 342 L C 2.999 179.863 176.870 -0.010 0.000 1.074 342 L CA 1.035 55.837 54.840 -0.064 0.000 0.795 342 L CB -0.933 41.062 42.059 -0.108 0.000 0.960 342 L HN 0.242 nan 8.230 nan 0.000 0.458 343 Q N 0.396 120.190 119.800 -0.010 0.000 2.234 343 Q HA -0.121 4.222 4.340 0.005 0.000 0.206 343 Q C 1.097 177.095 176.000 -0.002 0.000 0.980 343 Q CA 1.058 56.865 55.803 0.007 0.000 0.869 343 Q CB -0.023 28.740 28.738 0.042 0.000 0.912 343 Q HN 0.477 nan 8.270 nan 0.000 0.436 344 N N -0.612 118.080 118.700 -0.013 0.000 2.203 344 N HA -0.027 4.716 4.740 0.005 0.000 0.207 344 N C -0.321 175.152 175.510 -0.061 0.000 1.130 344 N CA 0.006 53.031 53.050 -0.042 0.000 0.861 344 N CB 0.383 38.830 38.487 -0.067 0.000 1.005 344 N HN 0.243 nan 8.380 nan 0.000 0.507 345 H N 2.690 121.704 119.070 -0.092 0.000 3.064 345 H HA 0.058 4.617 4.556 0.005 0.000 0.329 345 H C -1.968 173.293 175.328 -0.112 0.000 1.020 345 H CA -0.361 55.622 56.048 -0.109 0.000 1.402 345 H CB 0.641 30.332 29.762 -0.118 0.000 1.379 345 H HN -0.021 nan 8.280 nan 0.000 0.594 346 P HA 0.018 nan 4.420 nan 0.000 0.269 346 P C 0.511 177.834 177.300 0.039 0.000 1.209 346 P CA 0.057 63.096 63.100 -0.103 0.000 0.776 346 P CB 0.623 32.210 31.700 -0.188 0.000 0.876 347 E N 0.277 120.438 120.200 -0.064 0.000 2.358 347 E HA -0.074 4.279 4.350 0.005 0.000 0.195 347 E C 0.350 176.606 176.600 -0.574 0.000 1.010 347 E CA 0.841 57.087 56.400 -0.257 0.000 0.856 347 E CB 0.026 29.586 29.700 -0.233 0.000 0.795 347 E HN 0.550 nan 8.360 nan 0.000 0.504 348 H N 0.000 119.069 119.070 -0.001 0.000 2.539 348 H HA 0.000 4.559 4.556 0.005 0.000 0.296 348 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 348 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496