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 7tim_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGHSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 R N 1.232 121.771 120.500 0.064 0.000 2.267 3 R HA 0.496 4.836 4.340 -0.000 0.000 0.319 3 R C -0.842 175.528 176.300 0.117 0.000 1.067 3 R CA 0.007 56.157 56.100 0.085 0.000 0.936 3 R CB 0.715 31.062 30.300 0.079 0.000 1.006 3 R HN 0.564 nan 8.270 nan 0.000 0.452 4 T N 4.096 118.732 114.554 0.135 0.000 2.916 4 T HA -0.023 4.327 4.350 -0.000 0.000 0.303 4 T C 0.019 174.866 174.700 0.245 0.000 1.025 4 T CA -0.020 62.181 62.100 0.170 0.000 1.142 4 T CB 0.099 69.059 68.868 0.153 0.000 0.947 4 T HN 0.240 nan 8.240 nan 0.000 0.544 5 F N 4.391 124.385 119.950 0.073 0.000 2.607 5 F HA 0.362 4.889 4.527 -0.000 0.000 0.374 5 F C -0.474 175.396 175.800 0.117 0.000 1.104 5 F CA -1.040 57.005 58.000 0.075 0.000 1.296 5 F CB -0.049 38.978 39.000 0.045 0.000 1.085 5 F HN 0.438 nan 8.300 nan 0.000 0.584 6 F N 6.788 126.521 119.950 -0.362 0.000 2.536 6 F HA 0.587 5.113 4.527 -0.000 0.000 0.322 6 F C -1.792 173.699 175.800 -0.515 0.000 1.144 6 F CA -1.146 56.627 58.000 -0.377 0.000 0.924 6 F CB 1.228 40.091 39.000 -0.228 0.000 1.181 6 F HN 0.161 nan 8.300 nan 0.000 0.438 7 V N 5.575 125.132 119.914 -0.595 0.000 2.409 7 V HA 0.701 4.821 4.120 -0.000 0.000 0.291 7 V C 0.237 176.180 176.094 -0.250 0.000 1.020 7 V CA -0.598 61.503 62.300 -0.332 0.000 0.848 7 V CB 1.367 32.913 31.823 -0.461 0.000 0.990 7 V HN 0.972 nan 8.190 nan 0.000 0.430 8 G N 2.755 111.600 108.800 0.076 0.000 2.356 8 G HA2 0.591 4.551 3.960 -0.000 0.000 0.322 8 G HA3 0.591 4.551 3.960 -0.000 0.000 0.322 8 G C -0.008 175.012 174.900 0.199 0.000 1.125 8 G CA -0.490 44.664 45.100 0.090 0.000 0.885 8 G HN 0.970 nan 8.290 nan 0.000 0.467 9 G N 0.761 109.633 108.800 0.119 0.000 2.468 9 G HA2 0.358 4.318 3.960 -0.000 0.000 0.320 9 G HA3 0.358 4.318 3.960 -0.000 0.000 0.320 9 G C -0.374 174.469 174.900 -0.095 0.000 1.137 9 G CA -0.575 44.502 45.100 -0.039 0.000 0.984 9 G HN 0.516 nan 8.290 nan 0.000 0.462 10 N N 3.042 121.750 118.700 0.013 0.000 2.645 10 N HA 0.193 4.933 4.740 -0.000 0.000 0.233 10 N C 0.863 176.466 175.510 0.155 0.000 1.058 10 N CA -1.117 51.936 53.050 0.005 0.000 0.942 10 N CB 0.196 38.700 38.487 0.027 0.000 1.210 10 N HN 0.221 nan 8.380 nan 0.000 0.512 11 F N 2.686 122.572 119.950 -0.107 0.000 2.269 11 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 11 F C 1.489 177.249 175.800 -0.067 0.000 1.082 11 F CA 0.397 58.337 58.000 -0.099 0.000 1.360 11 F CB -0.766 38.185 39.000 -0.081 0.000 1.041 11 F HN 0.429 nan 8.300 nan 0.000 0.512 12 K N -1.245 119.226 120.400 0.118 0.000 1.789 12 K HA -0.290 4.030 4.320 -0.000 0.000 0.500 12 K C -0.292 176.349 176.600 0.068 0.000 1.852 12 K CA 0.757 57.064 56.287 0.033 0.000 0.769 12 K CB -1.523 30.983 32.500 0.011 0.000 1.303 12 K HN 0.074 nan 8.250 nan 0.000 0.656 13 L N 3.178 124.431 121.223 0.049 0.000 2.466 13 L HA 0.272 4.612 4.340 -0.000 0.000 0.248 13 L C -0.917 175.992 176.870 0.064 0.000 1.240 13 L CA 0.367 55.242 54.840 0.058 0.000 1.180 13 L CB -0.604 41.474 42.059 0.033 0.000 1.413 13 L HN 0.349 nan 8.230 nan 0.000 0.406 14 N N 2.379 121.135 118.700 0.093 0.000 2.308 14 N HA 0.800 5.540 4.740 -0.000 0.000 0.283 14 N C -0.714 174.832 175.510 0.060 0.000 1.105 14 N CA -0.191 52.888 53.050 0.048 0.000 0.840 14 N CB 2.453 40.934 38.487 -0.010 0.000 1.633 14 N HN 0.420 nan 8.380 nan 0.000 0.476 15 G N 0.193 108.994 108.800 0.001 0.000 2.362 15 G HA2 0.212 4.172 3.960 -0.000 0.000 0.656 15 G HA3 0.212 4.172 3.960 -0.000 0.000 0.656 15 G C -1.295 173.528 174.900 -0.129 0.000 1.376 15 G CA -0.384 44.654 45.100 -0.104 0.000 0.971 15 G HN 0.817 nan 8.290 nan 0.000 0.636 16 S N -0.843 114.658 115.700 -0.330 0.000 2.671 16 S HA 0.702 5.172 4.470 -0.000 0.000 0.277 16 S C 0.845 175.174 174.600 -0.452 0.000 1.165 16 S CA -0.169 57.858 58.200 -0.289 0.000 0.822 16 S CB 1.979 65.131 63.200 -0.080 0.000 1.150 16 S HN 0.821 nan 8.310 nan 0.000 0.479 17 K N 0.035 120.278 120.400 -0.261 0.000 2.097 17 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 17 K C 2.082 178.725 176.600 0.072 0.000 1.049 17 K CA 1.444 57.652 56.287 -0.132 0.000 0.933 17 K CB -0.262 31.985 32.500 -0.422 0.000 0.717 17 K HN 0.503 nan 8.250 nan 0.000 0.442 18 Q N 0.754 120.544 119.800 -0.018 0.000 2.050 18 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 18 Q C 2.103 178.085 176.000 -0.030 0.000 0.980 18 Q CA 1.794 57.595 55.803 -0.003 0.000 0.840 18 Q CB -0.315 28.412 28.738 -0.019 0.000 0.898 18 Q HN 0.099 nan 8.270 nan 0.000 0.424 19 S N -0.524 115.127 115.700 -0.082 0.000 2.371 19 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 19 S C 1.646 176.162 174.600 -0.139 0.000 1.029 19 S CA 0.854 58.982 58.200 -0.120 0.000 0.978 19 S CB -0.181 62.926 63.200 -0.154 0.000 0.833 19 S HN 0.326 nan 8.310 nan 0.000 0.466 20 I N 2.145 122.634 120.570 -0.136 0.000 2.179 20 I HA -0.129 4.040 4.170 -0.000 0.000 0.242 20 I C 2.278 178.360 176.117 -0.059 0.000 1.088 20 I CA 1.333 62.578 61.300 -0.091 0.000 1.357 20 I CB -1.422 36.546 38.000 -0.054 0.000 1.051 20 I HN 0.283 nan 8.210 nan 0.000 0.409 21 K N 1.180 121.576 120.400 -0.007 0.000 2.032 21 K HA -0.307 4.013 4.320 -0.000 0.000 0.218 21 K C 2.170 178.743 176.600 -0.045 0.000 1.054 21 K CA 2.488 58.757 56.287 -0.031 0.000 0.941 21 K CB -0.310 32.226 32.500 0.059 0.000 0.720 21 K HN 0.443 nan 8.250 nan 0.000 0.449 22 E N 0.340 120.516 120.200 -0.040 0.000 2.085 22 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 22 E C 2.013 178.582 176.600 -0.053 0.000 0.994 22 E CA 1.655 58.027 56.400 -0.045 0.000 0.801 22 E CB -0.150 29.518 29.700 -0.053 0.000 0.743 22 E HN 0.495 nan 8.360 nan 0.000 0.453 23 I N 0.419 120.942 120.570 -0.079 0.000 2.193 23 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 23 I C 2.464 178.580 176.117 -0.002 0.000 1.084 23 I CA 0.687 61.944 61.300 -0.073 0.000 1.365 23 I CB -0.162 37.733 38.000 -0.175 0.000 1.064 23 I HN 0.065 nan 8.210 nan 0.000 0.410 24 V N 0.745 120.658 119.914 -0.002 0.000 2.332 24 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 24 V C 2.331 178.422 176.094 -0.005 0.000 1.055 24 V CA 1.933 64.237 62.300 0.006 0.000 1.038 24 V CB -0.651 31.144 31.823 -0.048 0.000 0.651 24 V HN 0.426 nan 8.190 nan 0.000 0.450 25 E N -0.337 119.850 120.200 -0.021 0.000 2.072 25 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 25 E C 2.413 179.013 176.600 0.000 0.000 0.985 25 E CA 1.060 57.451 56.400 -0.015 0.000 0.801 25 E CB -0.169 29.520 29.700 -0.018 0.000 0.750 25 E HN 0.446 nan 8.360 nan 0.000 0.452 26 R N 0.733 121.236 120.500 0.005 0.000 2.117 26 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 26 R C 2.139 178.458 176.300 0.031 0.000 1.143 26 R CA 1.108 57.218 56.100 0.017 0.000 0.968 26 R CB -0.135 30.177 30.300 0.021 0.000 0.863 26 R HN 0.166 nan 8.270 nan 0.000 0.444 27 L N 0.373 121.624 121.223 0.046 0.000 2.072 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 27 L C 1.998 178.882 176.870 0.024 0.000 1.079 27 L CA 0.921 55.793 54.840 0.052 0.000 0.752 27 L CB -0.505 41.605 42.059 0.086 0.000 0.906 27 L HN 0.282 nan 8.230 nan 0.000 0.436 28 N N -0.589 118.120 118.700 0.015 0.000 2.069 28 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 28 N C 1.831 177.343 175.510 0.004 0.000 1.031 28 N CA 1.874 54.927 53.050 0.005 0.000 0.852 28 N CB -0.424 38.061 38.487 -0.003 0.000 1.018 28 N HN 0.206 nan 8.380 nan 0.000 0.423 29 T N 1.147 115.704 114.554 0.005 0.000 2.812 29 T HA 0.102 4.452 4.350 -0.000 0.000 0.264 29 T C 0.834 175.537 174.700 0.006 0.000 1.042 29 T CA 0.606 62.709 62.100 0.005 0.000 1.140 29 T CB -0.269 68.601 68.868 0.004 0.000 0.870 29 T HN 0.349 nan 8.240 nan 0.000 0.445 30 A N 1.334 124.159 122.820 0.008 0.000 2.520 30 A HA 0.343 4.663 4.320 -0.000 0.000 0.235 30 A C 0.447 178.032 177.584 0.002 0.000 1.065 30 A CA -0.089 51.951 52.037 0.006 0.000 0.764 30 A CB 0.126 19.131 19.000 0.008 0.000 1.002 30 A HN 0.333 nan 8.150 nan 0.000 0.502 31 S N 1.052 116.753 115.700 0.002 0.000 2.416 31 S HA 0.488 4.958 4.470 -0.000 0.000 0.287 31 S C -0.047 174.553 174.600 0.001 0.000 1.139 31 S CA -0.128 58.073 58.200 0.002 0.000 1.058 31 S CB -0.546 62.656 63.200 0.003 0.000 0.967 31 S HN 0.662 nan 8.310 nan 0.000 0.495 32 I N 0.528 121.099 120.570 0.001 0.000 2.769 32 I HA 0.657 4.827 4.170 -0.000 0.000 0.298 32 I C -2.677 173.448 176.117 0.013 0.000 1.128 32 I CA -2.955 58.347 61.300 0.004 0.000 1.031 32 I CB 1.753 39.745 38.000 -0.013 0.000 1.235 32 I HN 0.256 nan 8.210 nan 0.000 0.423 33 P HA -0.015 nan 4.420 nan 0.000 0.267 33 P C 0.105 177.422 177.300 0.028 0.000 1.201 33 P CA 0.142 63.259 63.100 0.029 0.000 0.775 33 P CB 0.592 32.318 31.700 0.042 0.000 0.854 34 E N 1.308 121.523 120.200 0.024 0.000 2.435 34 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 34 E C 0.464 177.083 176.600 0.031 0.000 1.029 34 E CA 0.308 56.721 56.400 0.022 0.000 0.865 34 E CB -0.560 29.151 29.700 0.018 0.000 0.833 34 E HN 0.614 nan 8.360 nan 0.000 0.510 35 N N 0.905 119.631 118.700 0.044 0.000 2.802 35 N HA 0.147 4.887 4.740 -0.000 0.000 0.288 35 N C -0.902 174.662 175.510 0.091 0.000 1.268 35 N CA -0.495 52.591 53.050 0.060 0.000 1.035 35 N CB 1.312 39.833 38.487 0.057 0.000 1.353 35 N HN -0.016 nan 8.380 nan 0.000 0.522 36 V N -0.076 119.876 119.914 0.064 0.000 3.007 36 V HA 0.407 4.526 4.120 -0.000 0.000 0.311 36 V C -1.383 174.684 176.094 -0.045 0.000 1.120 36 V CA -0.821 61.510 62.300 0.052 0.000 0.980 36 V CB 2.359 34.221 31.823 0.065 0.000 1.033 36 V HN 0.419 nan 8.190 nan 0.000 0.429 37 E N 3.124 123.235 120.200 -0.147 0.000 2.185 37 E HA 0.664 5.013 4.350 -0.000 0.000 0.261 37 E C -1.795 174.430 176.600 -0.625 0.000 0.879 37 E CA -0.412 55.813 56.400 -0.293 0.000 0.756 37 E CB 1.986 31.555 29.700 -0.218 0.000 1.152 37 E HN 0.538 nan 8.360 nan 0.000 0.416 38 V N 4.386 124.011 119.914 -0.482 0.000 2.540 38 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 38 V C -0.578 175.275 176.094 -0.401 0.000 1.035 38 V CA -0.790 61.237 62.300 -0.455 0.000 0.873 38 V CB 1.879 33.557 31.823 -0.242 0.000 0.992 38 V HN 0.454 nan 8.190 nan 0.000 0.428 39 V N 5.866 125.530 119.914 -0.417 0.000 2.577 39 V HA 0.547 4.667 4.120 -0.000 0.000 0.303 39 V C -0.425 175.576 176.094 -0.155 0.000 1.042 39 V CA -0.493 61.625 62.300 -0.305 0.000 0.872 39 V CB 1.919 33.411 31.823 -0.551 0.000 0.998 39 V HN 0.817 nan 8.190 nan 0.000 0.423 40 I N 1.160 121.642 120.570 -0.147 0.000 2.441 40 I HA 0.720 4.890 4.170 -0.000 0.000 0.295 40 I C -0.616 175.197 176.117 -0.506 0.000 0.994 40 I CA -0.296 60.802 61.300 -0.337 0.000 1.144 40 I CB 1.688 39.560 38.000 -0.213 0.000 1.314 40 I HN 0.483 nan 8.210 nan 0.000 0.445 41 C N 6.656 125.489 119.300 -0.778 0.000 2.409 41 C HA 0.528 4.988 4.460 -0.000 0.000 0.297 41 C C -2.289 172.280 174.990 -0.701 0.000 1.083 41 C CA -1.205 57.499 59.018 -0.523 0.000 1.515 41 C CB 0.067 27.655 27.740 -0.254 0.000 1.869 41 C HN 0.609 nan 8.230 nan 0.000 0.413 42 P HA 0.415 nan 4.420 nan 0.000 0.281 42 P C -2.787 174.553 177.300 0.067 0.000 1.264 42 P CA -2.024 61.017 63.100 -0.099 0.000 0.824 42 P CB -0.072 31.694 31.700 0.110 0.000 1.092 43 P HA -0.060 nan 4.420 nan 0.000 0.265 43 P C 0.827 178.162 177.300 0.058 0.000 1.187 43 P CA 0.508 63.684 63.100 0.127 0.000 0.766 43 P CB 0.037 31.856 31.700 0.198 0.000 0.820 44 A N 3.261 126.073 122.820 -0.014 0.000 1.958 44 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 44 A C 2.038 179.573 177.584 -0.082 0.000 1.178 44 A CA 2.536 54.553 52.037 -0.034 0.000 0.642 44 A CB -1.986 16.988 19.000 -0.045 0.000 0.816 44 A HN 0.560 nan 8.150 nan 0.000 0.453 45 T N -1.406 113.029 114.554 -0.197 0.000 2.802 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 45 T C 0.871 175.306 174.700 -0.441 0.000 1.062 45 T CA 1.907 63.766 62.100 -0.403 0.000 1.133 45 T CB -0.425 68.060 68.868 -0.639 0.000 0.852 45 T HN 0.664 nan 8.240 nan 0.000 0.485 46 Y N -0.323 120.019 120.300 0.071 0.000 2.636 46 Y HA 0.475 5.025 4.550 -0.000 0.000 0.260 46 Y C 1.526 177.501 175.900 0.124 0.000 1.177 46 Y CA -0.941 57.244 58.100 0.141 0.000 1.209 46 Y CB -0.511 38.067 38.460 0.198 0.000 1.166 46 Y HN 0.112 nan 8.280 nan 0.000 0.531 47 L N -0.194 121.122 121.223 0.155 0.000 1.989 47 L HA -0.233 4.106 4.340 -0.000 0.000 0.211 47 L C 2.334 179.268 176.870 0.108 0.000 1.071 47 L CA 1.853 56.754 54.840 0.100 0.000 0.749 47 L CB -0.260 41.828 42.059 0.048 0.000 0.890 47 L HN 0.203 nan 8.230 nan 0.000 0.431 48 D N -0.703 119.766 120.400 0.115 0.000 2.087 48 D HA -0.287 4.353 4.640 -0.000 0.000 0.192 48 D C 2.045 178.442 176.300 0.162 0.000 0.993 48 D CA 1.556 55.623 54.000 0.113 0.000 0.828 48 D CB -0.224 40.633 40.800 0.096 0.000 0.968 48 D HN 0.266 nan 8.370 nan 0.000 0.448 49 Y N 1.385 121.736 120.300 0.085 0.000 2.070 49 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 49 Y C 2.620 178.571 175.900 0.085 0.000 1.148 49 Y CA 2.273 60.432 58.100 0.099 0.000 1.125 49 Y CB -0.826 37.734 38.460 0.167 0.000 0.975 49 Y HN -0.063 nan 8.280 nan 0.000 0.492 50 S N -0.446 115.291 115.700 0.062 0.000 2.365 50 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 50 S C 2.183 176.750 174.600 -0.055 0.000 1.039 50 S CA 1.668 59.836 58.200 -0.054 0.000 1.033 50 S CB -0.896 62.338 63.200 0.058 0.000 0.887 50 S HN 0.351 nan 8.310 nan 0.000 0.447 51 V N 2.353 122.269 119.914 0.004 0.000 2.490 51 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 51 V C 2.649 178.733 176.094 -0.016 0.000 1.061 51 V CA 1.882 64.183 62.300 0.002 0.000 1.064 51 V CB -1.029 30.808 31.823 0.022 0.000 0.670 51 V HN 0.720 nan 8.190 nan 0.000 0.461 52 S N -0.279 115.407 115.700 -0.023 0.000 2.406 52 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 52 S C 1.787 176.341 174.600 -0.076 0.000 1.020 52 S CA 0.989 59.172 58.200 -0.028 0.000 0.965 52 S CB -0.338 62.872 63.200 0.017 0.000 0.798 52 S HN 0.364 nan 8.310 nan 0.000 0.488 53 L N 1.746 122.876 121.223 -0.155 0.000 2.341 53 L HA 0.315 4.655 4.340 -0.000 0.000 0.214 53 L C 0.620 177.440 176.870 -0.083 0.000 1.115 53 L CA 0.263 55.009 54.840 -0.158 0.000 0.820 53 L CB -0.810 41.079 42.059 -0.284 0.000 0.944 53 L HN 0.180 nan 8.230 nan 0.000 0.452 54 V N 0.951 120.829 119.914 -0.060 0.000 2.485 54 V HA -0.035 4.085 4.120 -0.000 0.000 0.287 54 V C 0.968 177.052 176.094 -0.018 0.000 1.022 54 V CA 0.352 62.635 62.300 -0.028 0.000 1.067 54 V CB 0.101 31.915 31.823 -0.014 0.000 0.967 54 V HN 0.382 nan 8.190 nan 0.000 0.479 55 K N 3.790 124.183 120.400 -0.012 0.000 2.564 55 K HA 0.322 4.642 4.320 -0.000 0.000 0.201 55 K C -0.014 176.585 176.600 -0.002 0.000 1.086 55 K CA -0.305 55.978 56.287 -0.007 0.000 1.062 55 K CB 0.776 33.271 32.500 -0.008 0.000 0.849 55 K HN 0.417 nan 8.250 nan 0.000 0.529 56 K N 1.503 121.903 120.400 -0.000 0.000 2.376 56 K HA 0.229 4.549 4.320 -0.000 0.000 0.257 56 K C -2.206 174.395 176.600 0.002 0.000 0.939 56 K CA -2.108 54.180 56.287 0.001 0.000 0.809 56 K CB 1.987 34.487 32.500 0.000 0.000 1.121 56 K HN -0.253 nan 8.250 nan 0.000 0.425 57 P HA -0.172 nan 4.420 nan 0.000 0.216 57 P C 0.461 177.765 177.300 0.008 0.000 1.150 57 P CA 1.386 64.491 63.100 0.009 0.000 0.843 57 P CB 0.396 32.102 31.700 0.010 0.000 0.787 58 Q N -1.014 118.783 119.800 -0.004 0.000 2.472 58 Q HA 0.067 4.407 4.340 -0.000 0.000 0.208 58 Q C 0.329 176.301 176.000 -0.046 0.000 0.958 58 Q CA 0.409 56.198 55.803 -0.023 0.000 0.932 58 Q CB -0.193 28.526 28.738 -0.033 0.000 1.007 58 Q HN 0.121 nan 8.270 nan 0.000 0.508 59 V N 0.209 120.109 119.914 -0.023 0.000 2.435 59 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 59 V C 0.016 176.113 176.094 0.005 0.000 1.030 59 V CA -0.520 61.766 62.300 -0.022 0.000 0.881 59 V CB 1.805 33.627 31.823 -0.003 0.000 0.983 59 V HN -0.055 nan 8.190 nan 0.000 0.445 60 T N 3.226 117.785 114.554 0.009 0.000 2.900 60 T HA 0.603 4.953 4.350 -0.000 0.000 0.303 60 T C -0.807 173.934 174.700 0.068 0.000 1.142 60 T CA -0.331 61.816 62.100 0.077 0.000 1.007 60 T CB 2.080 71.049 68.868 0.169 0.000 1.156 60 T HN 0.371 nan 8.240 nan 0.000 0.490 61 V N 1.729 121.695 119.914 0.087 0.000 2.612 61 V HA 0.907 5.027 4.120 -0.000 0.000 0.301 61 V C 0.703 176.871 176.094 0.123 0.000 1.046 61 V CA -0.437 61.889 62.300 0.044 0.000 0.946 61 V CB 1.659 33.490 31.823 0.012 0.000 1.003 61 V HN 1.044 nan 8.190 nan 0.000 0.459 62 G N 1.302 110.146 108.800 0.074 0.000 2.680 62 G HA2 0.776 4.736 3.960 -0.000 0.000 0.290 62 G HA3 0.776 4.736 3.960 -0.000 0.000 0.290 62 G C -0.857 174.062 174.900 0.033 0.000 1.355 62 G CA -0.244 44.943 45.100 0.145 0.000 0.903 62 G HN 1.039 nan 8.290 nan 0.000 0.474 63 A N -0.561 122.285 122.820 0.043 0.000 2.256 63 A HA 0.622 4.942 4.320 -0.000 0.000 0.318 63 A C 0.761 178.340 177.584 -0.007 0.000 1.103 63 A CA -0.457 51.582 52.037 0.003 0.000 0.860 63 A CB 1.054 20.059 19.000 0.008 0.000 1.182 63 A HN 0.625 nan 8.150 nan 0.000 0.501 64 Q N -0.640 119.143 119.800 -0.029 0.000 2.392 64 Q HA 0.128 4.468 4.340 -0.000 0.000 0.203 64 Q C -0.390 175.588 176.000 -0.037 0.000 0.917 64 Q CA 0.425 56.203 55.803 -0.042 0.000 0.939 64 Q CB 0.249 28.949 28.738 -0.063 0.000 1.063 64 Q HN 0.705 nan 8.270 nan 0.000 0.516 65 N N -1.023 117.658 118.700 -0.031 0.000 4.104 65 N HA 0.429 5.169 4.740 -0.000 0.000 0.214 65 N C -2.239 173.254 175.510 -0.028 0.000 1.270 65 N CA -0.052 52.975 53.050 -0.038 0.000 0.894 65 N CB 0.926 39.377 38.487 -0.060 0.000 1.495 65 N HN -0.001 nan 8.380 nan 0.000 0.506 66 A N 0.791 123.592 122.820 -0.032 0.000 2.594 66 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 66 A C -1.891 175.681 177.584 -0.019 0.000 1.105 66 A CA -0.520 51.517 52.037 -0.000 0.000 0.694 66 A CB 0.641 19.653 19.000 0.020 0.000 1.291 66 A HN 0.600 nan 8.150 nan 0.000 0.410 67 Y N 0.591 120.810 120.300 -0.135 0.000 2.344 67 Y HA 0.523 5.073 4.550 -0.000 0.000 0.330 67 Y C 1.242 176.969 175.900 -0.288 0.000 1.330 67 Y CA -0.070 57.896 58.100 -0.224 0.000 1.479 67 Y CB 1.078 39.400 38.460 -0.229 0.000 1.428 67 Y HN 0.639 nan 8.280 nan 0.000 0.544 68 L N 0.444 120.932 121.223 -1.224 0.000 2.728 68 L HA 0.503 4.843 4.340 -0.000 0.000 0.235 68 L C -0.885 175.108 176.870 -1.461 0.000 1.197 68 L CA -0.060 54.161 54.840 -1.031 0.000 0.992 68 L CB -0.343 41.236 42.059 -0.800 0.000 1.263 68 L HN 0.259 nan 8.230 nan 0.000 0.484 69 K N -0.040 119.620 120.400 -1.233 0.000 2.508 69 K HA 0.545 4.865 4.320 -0.000 0.000 0.260 69 K C 0.331 176.732 176.600 -0.331 0.000 0.949 69 K CA 0.083 55.802 56.287 -0.947 0.000 0.834 69 K CB 2.383 34.631 32.500 -0.420 0.000 1.365 69 K HN -0.104 nan 8.250 nan 0.000 0.437 70 A N 0.918 123.742 122.820 0.008 0.000 1.930 70 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 70 A C 0.695 178.388 177.584 0.182 0.000 1.176 70 A CA 1.634 53.821 52.037 0.251 0.000 0.632 70 A CB -0.070 19.122 19.000 0.319 0.000 0.819 70 A HN 0.739 nan 8.150 nan 0.000 0.445 71 S N -3.819 111.997 115.700 0.194 0.000 2.625 71 S HA 0.712 5.181 4.470 -0.000 0.000 0.271 71 S C -0.298 174.493 174.600 0.319 0.000 1.161 71 S CA 0.043 58.368 58.200 0.207 0.000 0.820 71 S CB 1.146 64.424 63.200 0.131 0.000 1.137 71 S HN 2.047 nan 8.310 nan 0.000 0.470 72 G N -0.292 108.635 108.800 0.210 0.000 2.361 72 G HA2 0.533 4.493 3.960 -0.000 0.000 0.331 72 G HA3 0.533 4.493 3.960 -0.000 0.000 0.331 72 G C -0.407 174.269 174.900 -0.373 0.000 1.324 72 G CA -0.297 44.803 45.100 -0.000 0.000 0.984 72 G HN 1.833 nan 8.290 nan 0.000 0.586 73 A N 0.111 122.414 122.820 -0.862 0.000 3.026 73 A HA 0.639 4.959 4.320 -0.000 0.000 0.272 73 A C -0.411 176.545 177.584 -1.047 0.000 1.782 73 A CA 0.121 51.722 52.037 -0.726 0.000 1.451 73 A CB -1.329 17.364 19.000 -0.512 0.000 1.081 73 A HN 1.174 nan 8.150 nan 0.000 0.611 74 F N 0.339 120.224 119.950 -0.109 0.000 2.769 74 F HA 0.211 4.738 4.527 -0.000 0.000 0.358 74 F C 0.563 176.256 175.800 -0.179 0.000 1.285 74 F CA -0.651 57.218 58.000 -0.219 0.000 1.199 74 F CB 0.433 39.156 39.000 -0.461 0.000 1.558 74 F HN 0.103 nan 8.300 nan 0.000 0.583 75 T N 1.230 115.761 114.554 -0.038 0.000 2.908 75 T HA 0.337 4.686 4.350 -0.000 0.000 0.301 75 T C 1.218 175.897 174.700 -0.034 0.000 1.019 75 T CA 1.413 63.490 62.100 -0.038 0.000 1.152 75 T CB 0.685 69.525 68.868 -0.048 0.000 0.966 75 T HN 1.058 nan 8.240 nan 0.000 0.540 76 G N 2.376 111.157 108.800 -0.032 0.000 2.179 76 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.260 76 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.260 76 G C 0.109 174.980 174.900 -0.048 0.000 0.977 76 G CA -0.119 44.956 45.100 -0.041 0.000 0.641 76 G HN 0.614 nan 8.290 nan 0.000 0.533 77 E N 0.403 120.577 120.200 -0.042 0.000 2.267 77 E HA 0.515 4.865 4.350 -0.000 0.000 0.258 77 E C 0.212 176.813 176.600 0.001 0.000 1.074 77 E CA -0.681 55.696 56.400 -0.038 0.000 0.915 77 E CB 0.527 30.179 29.700 -0.080 0.000 1.186 77 E HN 0.343 nan 8.360 nan 0.000 0.439 78 N N -0.268 118.444 118.700 0.021 0.000 2.335 78 N HA 0.252 4.992 4.740 -0.000 0.000 0.304 78 N C -0.869 174.682 175.510 0.068 0.000 1.135 78 N CA -0.437 52.630 53.050 0.028 0.000 0.817 78 N CB 2.040 40.530 38.487 0.006 0.000 1.294 78 N HN 0.193 nan 8.380 nan 0.000 0.497 79 S N -0.177 115.566 115.700 0.072 0.000 2.537 79 S HA 0.342 4.812 4.470 -0.000 0.000 0.301 79 S C 1.444 176.097 174.600 0.089 0.000 1.092 79 S CA -0.863 57.402 58.200 0.109 0.000 1.048 79 S CB 0.835 64.104 63.200 0.115 0.000 1.053 79 S HN 0.316 nan 8.310 nan 0.000 0.501 80 V N 1.845 121.833 119.914 0.123 0.000 2.358 80 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 80 V C 1.810 177.911 176.094 0.010 0.000 1.047 80 V CA 1.867 64.193 62.300 0.043 0.000 1.035 80 V CB -1.141 30.679 31.823 -0.005 0.000 0.658 80 V HN 0.748 nan 8.190 nan 0.000 0.452 81 D N 0.398 120.825 120.400 0.045 0.000 2.158 81 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 81 D C 2.427 178.737 176.300 0.018 0.000 0.995 81 D CA 1.874 55.886 54.000 0.021 0.000 0.846 81 D CB -0.263 40.572 40.800 0.059 0.000 0.941 81 D HN 0.655 nan 8.370 nan 0.000 0.456 82 Q N -0.148 119.672 119.800 0.033 0.000 2.137 82 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 82 Q C 2.527 178.535 176.000 0.012 0.000 0.960 82 Q CA 0.579 56.397 55.803 0.024 0.000 0.847 82 Q CB 0.001 28.758 28.738 0.032 0.000 0.915 82 Q HN 0.465 nan 8.270 nan 0.000 0.448 83 I N -0.551 120.025 120.570 0.010 0.000 2.394 83 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 83 I C 2.250 178.363 176.117 -0.007 0.000 1.136 83 I CA 1.533 62.835 61.300 0.004 0.000 1.425 83 I CB -0.197 37.806 38.000 0.005 0.000 1.079 83 I HN 0.052 nan 8.210 nan 0.000 0.425 84 K N 1.237 121.624 120.400 -0.022 0.000 2.103 84 K HA -0.263 4.057 4.320 -0.000 0.000 0.204 84 K C 1.846 178.432 176.600 -0.023 0.000 1.052 84 K CA 1.994 58.258 56.287 -0.038 0.000 0.945 84 K CB -0.203 32.260 32.500 -0.063 0.000 0.722 84 K HN 0.452 nan 8.250 nan 0.000 0.443 85 D N -0.119 120.274 120.400 -0.011 0.000 2.117 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 85 D C 1.569 177.870 176.300 0.002 0.000 0.987 85 D CA 0.927 54.924 54.000 -0.004 0.000 0.829 85 D CB 0.158 40.960 40.800 0.003 0.000 0.961 85 D HN 0.029 nan 8.370 nan 0.000 0.460 86 V N -0.951 118.967 119.914 0.007 0.000 3.380 86 V HA 0.216 4.336 4.120 -0.000 0.000 0.268 86 V C 1.783 177.886 176.094 0.015 0.000 1.168 86 V CA 1.139 63.449 62.300 0.016 0.000 1.156 86 V CB 0.103 31.939 31.823 0.022 0.000 0.785 86 V HN 0.623 nan 8.190 nan 0.000 0.487 87 G N -0.621 108.182 108.800 0.004 0.000 2.218 87 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 87 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 87 G C 0.409 175.311 174.900 0.003 0.000 0.994 87 G CA 0.103 45.205 45.100 0.002 0.000 0.637 87 G HN 0.977 nan 8.290 nan 0.000 0.505 88 A N -0.064 122.759 122.820 0.006 0.000 2.406 88 A HA 0.708 5.028 4.320 -0.000 0.000 0.243 88 A C 1.042 178.614 177.584 -0.021 0.000 1.082 88 A CA 1.351 53.399 52.037 0.018 0.000 0.786 88 A CB 0.368 19.384 19.000 0.027 0.000 1.029 88 A HN 0.396 nan 8.150 nan 0.000 0.495 89 K N -0.680 119.717 120.400 -0.005 0.000 2.491 89 K HA 0.151 4.471 4.320 -0.000 0.000 0.211 89 K C -1.065 175.235 176.600 -0.500 0.000 1.210 89 K CA 0.088 56.247 56.287 -0.213 0.000 1.003 89 K CB 0.571 32.954 32.500 -0.194 0.000 1.009 89 K HN 0.766 nan 8.250 nan 0.000 0.577 90 W N -0.194 121.099 121.300 -0.012 0.000 2.929 90 W HA 0.606 5.266 4.660 -0.000 0.000 0.345 90 W C -1.121 175.383 176.519 -0.026 0.000 1.151 90 W CA -0.900 56.441 57.345 -0.006 0.000 1.111 90 W CB 1.576 31.057 29.460 0.035 0.000 1.449 90 W HN -0.427 nan 8.180 nan 0.000 0.572 91 V N 2.880 122.943 119.914 0.249 0.000 2.852 91 V HA 0.461 4.581 4.120 -0.000 0.000 0.300 91 V C -1.146 175.021 176.094 0.122 0.000 1.205 91 V CA -0.911 61.461 62.300 0.119 0.000 0.940 91 V CB 1.336 33.180 31.823 0.035 0.000 1.047 91 V HN 0.483 nan 8.190 nan 0.000 0.429 92 I N 7.241 127.859 120.570 0.079 0.000 2.416 92 I HA 0.398 4.567 4.170 -0.000 0.000 0.288 92 I C -0.333 175.803 176.117 0.030 0.000 1.051 92 I CA 0.015 61.353 61.300 0.062 0.000 1.375 92 I CB 0.872 38.907 38.000 0.059 0.000 1.407 92 I HN 0.397 nan 8.210 nan 0.000 0.516 93 L N 5.328 126.558 121.223 0.012 0.000 2.362 93 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 93 L C 0.894 177.761 176.870 -0.005 0.000 1.002 93 L CA -0.602 54.224 54.840 -0.024 0.000 0.818 93 L CB 1.837 43.852 42.059 -0.073 0.000 1.298 93 L HN 0.875 nan 8.230 nan 0.000 0.420 94 G N 0.147 108.952 108.800 0.007 0.000 2.143 94 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 94 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 94 G C 0.358 175.287 174.900 0.048 0.000 0.981 94 G CA 0.077 45.191 45.100 0.024 0.000 0.665 94 G HN 0.789 nan 8.290 nan 0.000 0.528 95 H N 1.071 120.140 119.070 -0.003 0.000 2.998 95 H HA 0.252 4.808 4.556 -0.000 0.000 0.353 95 H C 1.829 177.162 175.328 0.009 0.000 1.099 95 H CA 1.205 57.250 56.048 -0.005 0.000 1.393 95 H CB 1.060 30.826 29.762 0.007 0.000 1.343 95 H HN 0.237 nan 8.280 nan 0.000 0.609 96 S N 2.734 118.299 115.700 -0.226 0.000 2.382 96 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 96 S C 1.658 176.331 174.600 0.123 0.000 1.027 96 S CA 1.593 59.741 58.200 -0.086 0.000 0.991 96 S CB -0.066 62.980 63.200 -0.257 0.000 0.823 96 S HN 0.763 nan 8.310 nan 0.000 0.469 97 E N 0.087 120.554 120.200 0.445 0.000 2.204 97 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 97 E C 2.457 179.325 176.600 0.447 0.000 0.990 97 E CA 0.754 57.358 56.400 0.341 0.000 0.821 97 E CB 0.047 29.974 29.700 0.380 0.000 0.750 97 E HN 0.324 nan 8.360 nan 0.000 0.477 98 R N 0.430 121.176 120.500 0.409 0.000 2.062 98 R HA 0.052 4.392 4.340 -0.000 0.000 0.226 98 R C 2.185 178.667 176.300 0.303 0.000 1.125 98 R CA 0.785 57.147 56.100 0.435 0.000 0.966 98 R CB -0.522 29.936 30.300 0.264 0.000 0.861 98 R HN 0.138 nan 8.270 nan 0.000 0.433 99 R N 0.716 121.327 120.500 0.185 0.000 2.096 99 R HA -0.132 4.207 4.340 -0.000 0.000 0.240 99 R C 2.450 178.774 176.300 0.041 0.000 1.139 99 R CA 2.284 58.450 56.100 0.109 0.000 0.952 99 R CB -0.203 30.132 30.300 0.058 0.000 0.854 99 R HN 0.344 nan 8.270 nan 0.000 0.436 100 S N -0.571 115.097 115.700 -0.054 0.000 2.327 100 S HA -0.065 4.404 4.470 -0.000 0.000 0.213 100 S C 1.989 176.436 174.600 -0.255 0.000 1.032 100 S CA 0.457 58.568 58.200 -0.149 0.000 0.960 100 S CB -0.695 62.327 63.200 -0.298 0.000 0.900 100 S HN 0.223 nan 8.310 nan 0.000 0.469 101 Y N 1.243 121.343 120.300 -0.333 0.000 2.200 101 Y HA 0.176 4.726 4.550 -0.000 0.000 0.290 101 Y C 1.794 177.021 175.900 -1.122 0.000 1.137 101 Y CA 0.650 58.326 58.100 -0.706 0.000 1.163 101 Y CB -0.681 37.194 38.460 -0.975 0.000 0.988 101 Y HN 0.308 nan 8.280 nan 0.000 0.518 102 F N -1.741 118.097 119.950 -0.187 0.000 2.664 102 F HA 0.202 4.729 4.527 -0.000 0.000 0.303 102 F C 0.110 175.797 175.800 -0.188 0.000 1.092 102 F CA -0.423 57.464 58.000 -0.188 0.000 1.305 102 F CB -1.206 37.815 39.000 0.035 0.000 1.054 102 F HN 0.121 nan 8.300 nan 0.000 0.565 103 H N -0.573 118.618 119.070 0.201 0.000 2.713 103 H HA -0.192 4.364 4.556 -0.000 0.000 0.311 103 H C -0.112 175.319 175.328 0.171 0.000 1.175 103 H CA 0.250 56.379 56.048 0.135 0.000 1.143 103 H CB -1.890 27.920 29.762 0.079 0.000 1.434 103 H HN 0.415 nan 8.280 nan 0.000 0.418 104 E N 2.684 123.061 120.200 0.295 0.000 2.166 104 E HA 0.015 4.365 4.350 -0.000 0.000 0.279 104 E C 0.436 177.214 176.600 0.297 0.000 1.095 104 E CA -0.158 56.484 56.400 0.403 0.000 0.888 104 E CB 0.617 30.552 29.700 0.393 0.000 1.041 104 E HN 0.471 nan 8.360 nan 0.000 0.414 105 D N 2.919 123.495 120.400 0.292 0.000 2.348 105 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 105 D C 0.262 176.679 176.300 0.195 0.000 1.110 105 D CA -0.552 53.562 54.000 0.191 0.000 0.967 105 D CB 1.280 42.156 40.800 0.128 0.000 1.139 105 D HN 0.185 nan 8.370 nan 0.000 0.466 106 D N 0.203 120.680 120.400 0.128 0.000 2.116 106 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 106 D C 1.708 178.070 176.300 0.104 0.000 0.998 106 D CA 1.622 55.681 54.000 0.100 0.000 0.836 106 D CB -0.039 40.809 40.800 0.079 0.000 0.951 106 D HN 0.380 nan 8.370 nan 0.000 0.449 107 K N 0.337 120.806 120.400 0.114 0.000 2.032 107 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 107 K C 1.989 178.676 176.600 0.145 0.000 1.048 107 K CA 0.735 57.086 56.287 0.107 0.000 0.927 107 K CB -0.794 31.761 32.500 0.092 0.000 0.712 107 K HN 0.017 nan 8.250 nan 0.000 0.441 108 F N 0.914 120.863 119.950 -0.001 0.000 2.091 108 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 108 F C 1.802 177.583 175.800 -0.031 0.000 1.103 108 F CA 1.597 59.586 58.000 -0.018 0.000 1.228 108 F CB -0.507 38.502 39.000 0.015 0.000 0.984 108 F HN 0.027 nan 8.300 nan 0.000 0.477 109 I N -0.010 120.562 120.570 0.004 0.000 2.394 109 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 109 I C 2.550 178.602 176.117 -0.108 0.000 1.136 109 I CA 1.143 62.369 61.300 -0.124 0.000 1.425 109 I CB -0.766 37.211 38.000 -0.038 0.000 1.079 109 I HN 0.206 nan 8.210 nan 0.000 0.425 110 A N 0.192 122.986 122.820 -0.044 0.000 1.930 110 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 110 A C 1.951 179.494 177.584 -0.068 0.000 1.175 110 A CA 1.829 53.838 52.037 -0.047 0.000 0.627 110 A CB -0.460 18.544 19.000 0.007 0.000 0.815 110 A HN 0.311 nan 8.150 nan 0.000 0.443 111 D N -0.147 120.214 120.400 -0.065 0.000 2.123 111 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 111 D C 1.914 178.140 176.300 -0.122 0.000 0.976 111 D CA 1.228 55.181 54.000 -0.079 0.000 0.831 111 D CB -0.217 40.543 40.800 -0.066 0.000 0.974 111 D HN 0.482 nan 8.370 nan 0.000 0.469 112 K N 0.011 120.284 120.400 -0.212 0.000 2.103 112 K HA -0.020 4.299 4.320 -0.000 0.000 0.204 112 K C 2.119 178.658 176.600 -0.102 0.000 1.052 112 K CA 0.990 57.151 56.287 -0.211 0.000 0.945 112 K CB -0.064 32.227 32.500 -0.348 0.000 0.722 112 K HN 0.018 nan 8.250 nan 0.000 0.443 113 T N 1.463 115.934 114.554 -0.139 0.000 2.674 113 T HA -0.170 4.179 4.350 -0.000 0.000 0.265 113 T C 1.815 176.422 174.700 -0.156 0.000 1.039 113 T CA 1.421 63.422 62.100 -0.165 0.000 1.150 113 T CB -0.105 68.622 68.868 -0.234 0.000 0.864 113 T HN 0.249 nan 8.240 nan 0.000 0.427 114 K N 0.018 120.344 120.400 -0.122 0.000 2.074 114 K HA -0.171 4.148 4.320 -0.000 0.000 0.209 114 K C 2.038 178.595 176.600 -0.072 0.000 1.048 114 K CA 1.472 57.703 56.287 -0.095 0.000 0.926 114 K CB -0.356 32.120 32.500 -0.040 0.000 0.713 114 K HN 0.267 nan 8.250 nan 0.000 0.444 115 F N 1.020 120.875 119.950 -0.158 0.000 2.031 115 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 115 F C 2.175 177.890 175.800 -0.141 0.000 1.133 115 F CA 1.766 59.676 58.000 -0.149 0.000 1.188 115 F CB -0.938 37.953 39.000 -0.182 0.000 0.974 115 F HN 0.119 nan 8.300 nan 0.000 0.473 116 A N 0.709 123.386 122.820 -0.237 0.000 1.903 116 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 116 A C 2.347 179.727 177.584 -0.341 0.000 1.191 116 A CA 2.163 54.018 52.037 -0.304 0.000 0.638 116 A CB -1.427 17.486 19.000 -0.145 0.000 0.823 116 A HN 0.546 nan 8.150 nan 0.000 0.451 117 L N -0.879 120.180 121.223 -0.273 0.000 2.131 117 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 117 L C 2.783 179.501 176.870 -0.253 0.000 1.092 117 L CA 1.000 55.692 54.840 -0.246 0.000 0.759 117 L CB -0.684 41.247 42.059 -0.213 0.000 0.903 117 L HN 0.521 nan 8.230 nan 0.000 0.435 118 G N -1.164 107.456 108.800 -0.299 0.000 2.422 118 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 118 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 118 G C 1.443 176.148 174.900 -0.324 0.000 1.140 118 G CA 0.161 45.092 45.100 -0.282 0.000 0.775 118 G HN 0.289 nan 8.290 nan 0.000 0.545 119 Q N -0.059 119.470 119.800 -0.452 0.000 2.444 119 Q HA 0.147 4.486 4.340 -0.000 0.000 0.206 119 Q C 1.628 177.470 176.000 -0.264 0.000 0.948 119 Q CA 0.643 56.215 55.803 -0.386 0.000 0.946 119 Q CB 0.277 28.719 28.738 -0.493 0.000 1.027 119 Q HN 0.560 nan 8.270 nan 0.000 0.513 120 G N 1.135 109.783 108.800 -0.254 0.000 2.149 120 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 120 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 120 G C 0.132 174.879 174.900 -0.254 0.000 1.018 120 G CA 0.364 45.332 45.100 -0.220 0.000 0.728 120 G HN 0.369 nan 8.290 nan 0.000 0.508 121 V N -1.313 118.431 119.914 -0.284 0.000 2.769 121 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 121 V C 0.854 176.693 176.094 -0.425 0.000 1.058 121 V CA 0.000 62.097 62.300 -0.338 0.000 0.952 121 V CB 1.851 33.523 31.823 -0.251 0.000 1.019 121 V HN 1.301 nan 8.190 nan 0.000 0.445 122 G N 2.026 110.385 108.800 -0.736 0.000 2.572 122 G HA2 0.543 4.503 3.960 -0.000 0.000 0.261 122 G HA3 0.543 4.503 3.960 -0.000 0.000 0.261 122 G C -0.809 173.931 174.900 -0.266 0.000 1.197 122 G CA -0.492 44.058 45.100 -0.917 0.000 0.870 122 G HN 1.146 nan 8.290 nan 0.000 0.548 123 V N 1.372 121.332 119.914 0.076 0.000 2.588 123 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 123 V C -0.201 176.054 176.094 0.268 0.000 1.042 123 V CA -0.523 61.879 62.300 0.170 0.000 0.877 123 V CB 1.782 33.578 31.823 -0.046 0.000 0.996 123 V HN 0.608 nan 8.190 nan 0.000 0.425 124 I N 5.692 126.386 120.570 0.207 0.000 2.306 124 I HA 0.302 4.471 4.170 -0.000 0.000 0.288 124 I C -0.504 175.614 176.117 0.002 0.000 1.036 124 I CA -0.431 60.890 61.300 0.036 0.000 1.221 124 I CB 1.229 39.224 38.000 -0.007 0.000 1.385 124 I HN 0.379 nan 8.210 nan 0.000 0.472 125 L N 8.126 129.330 121.223 -0.032 0.000 2.265 125 L HA 0.420 4.760 4.340 -0.000 0.000 0.288 125 L C -0.481 176.370 176.870 -0.031 0.000 1.058 125 L CA 0.117 54.932 54.840 -0.042 0.000 0.809 125 L CB 0.652 42.662 42.059 -0.081 0.000 1.179 125 L HN 0.590 nan 8.230 nan 0.000 0.429 126 C N 6.684 125.961 119.300 -0.037 0.000 2.341 126 C HA 0.738 5.198 4.460 -0.000 0.000 0.338 126 C C 0.303 175.256 174.990 -0.061 0.000 1.257 126 C CA -0.841 58.130 59.018 -0.078 0.000 1.883 126 C CB -0.219 27.439 27.740 -0.136 0.000 2.334 126 C HN 0.846 nan 8.230 nan 0.000 0.524 127 I N 0.706 121.241 120.570 -0.058 0.000 3.174 127 I HA 1.048 5.217 4.170 -0.000 0.000 0.313 127 I C -0.141 175.952 176.117 -0.040 0.000 1.155 127 I CA -0.492 60.805 61.300 -0.005 0.000 0.977 127 I CB 2.282 40.327 38.000 0.075 0.000 1.248 127 I HN 0.839 nan 8.210 nan 0.000 0.453 128 G N 1.804 110.609 108.800 0.009 0.000 2.350 128 G HA2 0.342 4.301 3.960 -0.000 0.000 0.305 128 G HA3 0.342 4.301 3.960 -0.000 0.000 0.305 128 G C -1.940 172.970 174.900 0.016 0.000 1.479 128 G CA -0.600 44.487 45.100 -0.022 0.000 0.949 128 G HN 1.018 nan 8.290 nan 0.000 0.651 129 E N -0.290 119.960 120.200 0.083 0.000 2.232 129 E HA 0.718 5.067 4.350 -0.000 0.000 0.265 129 E C 0.395 177.080 176.600 0.142 0.000 1.001 129 E CA -0.119 56.359 56.400 0.131 0.000 0.870 129 E CB 1.333 31.169 29.700 0.227 0.000 1.175 129 E HN 0.888 nan 8.360 nan 0.000 0.407 130 T N -0.780 113.876 114.554 0.170 0.000 2.847 130 T HA 0.184 4.534 4.350 -0.000 0.000 0.279 130 T C 1.239 176.153 174.700 0.357 0.000 0.984 130 T CA -0.739 61.490 62.100 0.216 0.000 0.988 130 T CB 0.768 69.703 68.868 0.112 0.000 1.040 130 T HN 0.384 nan 8.240 nan 0.000 0.528 131 L N 0.485 121.916 121.223 0.346 0.000 2.042 131 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 131 L C 2.407 179.301 176.870 0.041 0.000 1.076 131 L CA 1.862 56.773 54.840 0.118 0.000 0.749 131 L CB -1.248 40.837 42.059 0.043 0.000 0.893 131 L HN 0.698 nan 8.230 nan 0.000 0.432 132 E N -0.021 120.219 120.200 0.067 0.000 2.150 132 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 132 E C 2.099 178.730 176.600 0.053 0.000 0.985 132 E CA 1.207 57.631 56.400 0.041 0.000 0.814 132 E CB -0.017 29.705 29.700 0.037 0.000 0.752 132 E HN 0.679 nan 8.360 nan 0.000 0.466 133 E N 0.417 120.670 120.200 0.088 0.000 2.216 133 E HA -0.063 4.286 4.350 -0.000 0.000 0.192 133 E C 1.976 178.631 176.600 0.092 0.000 0.988 133 E CA 0.455 56.905 56.400 0.084 0.000 0.834 133 E CB 0.099 29.854 29.700 0.093 0.000 0.772 133 E HN 0.054 nan 8.360 nan 0.000 0.479 134 K N 1.785 122.260 120.400 0.125 0.000 1.973 134 K HA -0.185 4.135 4.320 -0.000 0.000 0.212 134 K C 1.834 178.452 176.600 0.029 0.000 1.047 134 K CA 1.390 57.746 56.287 0.114 0.000 0.937 134 K CB 0.022 32.586 32.500 0.107 0.000 0.721 134 K HN -0.079 nan 8.250 nan 0.000 0.440 135 K N -0.135 120.255 120.400 -0.016 0.000 2.173 135 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 135 K C 1.702 178.297 176.600 -0.009 0.000 1.046 135 K CA 1.382 57.649 56.287 -0.033 0.000 0.929 135 K CB -0.125 32.348 32.500 -0.046 0.000 0.720 135 K HN 0.233 nan 8.250 nan 0.000 0.453 136 A N 0.311 123.136 122.820 0.009 0.000 2.307 136 A HA 0.256 4.575 4.320 -0.000 0.000 0.218 136 A C 1.219 178.812 177.584 0.016 0.000 1.228 136 A CA 0.550 52.594 52.037 0.012 0.000 0.857 136 A CB -0.246 18.764 19.000 0.017 0.000 0.897 136 A HN 0.385 nan 8.150 nan 0.000 0.495 137 G N -0.142 108.670 108.800 0.020 0.000 2.179 137 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 137 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 137 G C 0.640 175.557 174.900 0.028 0.000 1.010 137 G CA 0.881 45.995 45.100 0.023 0.000 0.736 137 G HN 0.558 nan 8.290 nan 0.000 0.513 138 K N -0.359 120.065 120.400 0.039 0.000 2.387 138 K HA 0.196 4.516 4.320 -0.000 0.000 0.198 138 K C 2.306 178.936 176.600 0.050 0.000 1.022 138 K CA 0.544 56.852 56.287 0.036 0.000 1.128 138 K CB 0.080 32.600 32.500 0.033 0.000 0.853 138 K HN 0.296 nan 8.250 nan 0.000 0.523 139 T N 1.738 116.339 114.554 0.078 0.000 2.620 139 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 139 T C 1.463 176.187 174.700 0.041 0.000 1.044 139 T CA 1.149 63.314 62.100 0.108 0.000 1.161 139 T CB -0.001 68.954 68.868 0.144 0.000 0.862 139 T HN 0.147 nan 8.240 nan 0.000 0.438 140 L N 1.037 122.256 121.223 -0.007 0.000 2.179 140 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 140 L C 2.281 179.085 176.870 -0.109 0.000 1.096 140 L CA 1.589 56.385 54.840 -0.072 0.000 0.779 140 L CB -1.103 40.911 42.059 -0.075 0.000 0.922 140 L HN 0.377 nan 8.230 nan 0.000 0.443 141 D N -0.210 120.151 120.400 -0.065 0.000 2.084 141 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 141 D C 2.238 178.497 176.300 -0.070 0.000 0.990 141 D CA 1.111 55.067 54.000 -0.073 0.000 0.826 141 D CB -0.018 40.763 40.800 -0.032 0.000 0.971 141 D HN 0.128 nan 8.370 nan 0.000 0.453 142 V N 2.072 121.973 119.914 -0.023 0.000 2.250 142 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 142 V C 2.919 179.004 176.094 -0.015 0.000 1.060 142 V CA 2.172 64.474 62.300 0.003 0.000 1.030 142 V CB -0.872 30.978 31.823 0.044 0.000 0.643 142 V HN 0.185 nan 8.190 nan 0.000 0.445 143 V N -1.122 118.776 119.914 -0.027 0.000 2.515 143 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 143 V C 2.082 178.088 176.094 -0.148 0.000 1.058 143 V CA 2.193 64.470 62.300 -0.040 0.000 1.064 143 V CB -0.881 30.934 31.823 -0.013 0.000 0.675 143 V HN 0.663 nan 8.190 nan 0.000 0.461 144 E N 0.326 120.353 120.200 -0.289 0.000 2.274 144 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 144 E C 2.309 178.776 176.600 -0.221 0.000 0.996 144 E CA 0.862 56.932 56.400 -0.551 0.000 0.840 144 E CB -0.167 29.028 29.700 -0.842 0.000 0.772 144 E HN 0.668 nan 8.360 nan 0.000 0.491 145 R N 1.421 121.858 120.500 -0.104 0.000 2.061 145 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 145 R C 2.157 178.474 176.300 0.028 0.000 1.140 145 R CA 1.553 57.644 56.100 -0.015 0.000 0.940 145 R CB -0.052 30.247 30.300 -0.002 0.000 0.839 145 R HN 0.149 nan 8.270 nan 0.000 0.429 146 Q N 0.317 120.134 119.800 0.029 0.000 2.112 146 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 146 Q C 2.282 178.350 176.000 0.112 0.000 0.987 146 Q CA 1.914 57.755 55.803 0.062 0.000 0.858 146 Q CB -0.145 28.624 28.738 0.052 0.000 0.905 146 Q HN 0.401 nan 8.270 nan 0.000 0.420 147 L N 0.334 121.640 121.223 0.138 0.000 2.131 147 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 147 L C 2.122 179.192 176.870 0.334 0.000 1.087 147 L CA 0.471 55.489 54.840 0.297 0.000 0.767 147 L CB -0.390 41.875 42.059 0.343 0.000 0.917 147 L HN 0.235 nan 8.230 nan 0.000 0.441 148 N N 0.498 119.358 118.700 0.266 0.000 2.104 148 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 148 N C 1.847 177.469 175.510 0.188 0.000 1.024 148 N CA 1.640 54.841 53.050 0.251 0.000 0.853 148 N CB -0.147 38.460 38.487 0.200 0.000 1.008 148 N HN 0.330 nan 8.380 nan 0.000 0.424 149 A N 0.354 123.262 122.820 0.147 0.000 1.972 149 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 149 A C 2.478 180.131 177.584 0.114 0.000 1.169 149 A CA 1.334 53.438 52.037 0.111 0.000 0.635 149 A CB -0.504 18.549 19.000 0.087 0.000 0.810 149 A HN 0.142 nan 8.150 nan 0.000 0.446 150 V N -0.289 119.716 119.914 0.152 0.000 2.407 150 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 150 V C 2.472 178.693 176.094 0.210 0.000 1.041 150 V CA 1.497 63.862 62.300 0.109 0.000 1.040 150 V CB -0.744 31.086 31.823 0.011 0.000 0.671 150 V HN 0.545 nan 8.190 nan 0.000 0.455 151 L N 0.076 121.536 121.223 0.394 0.000 2.079 151 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 151 L C 2.600 179.603 176.870 0.221 0.000 1.081 151 L CA 1.869 56.952 54.840 0.405 0.000 0.752 151 L CB -0.541 41.690 42.059 0.287 0.000 0.896 151 L HN 0.421 nan 8.230 nan 0.000 0.433 152 E N -0.259 120.035 120.200 0.157 0.000 2.153 152 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 152 E C 1.853 178.503 176.600 0.082 0.000 0.988 152 E CA 1.093 57.554 56.400 0.101 0.000 0.811 152 E CB 0.289 30.039 29.700 0.083 0.000 0.746 152 E HN 0.473 nan 8.360 nan 0.000 0.466 153 E N -0.308 119.940 120.200 0.079 0.000 2.099 153 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 153 E C 0.480 177.102 176.600 0.036 0.000 0.962 153 E CA 0.283 56.708 56.400 0.041 0.000 0.826 153 E CB 0.223 29.927 29.700 0.006 0.000 0.788 153 E HN 0.004 nan 8.360 nan 0.000 0.461 154 V N 3.072 123.014 119.914 0.046 0.000 2.350 154 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 154 V C 1.111 177.351 176.094 0.245 0.000 1.028 154 V CA -0.166 62.144 62.300 0.017 0.000 0.860 154 V CB 1.630 33.273 31.823 -0.300 0.000 0.990 154 V HN 0.057 nan 8.190 nan 0.000 0.453 155 K N 1.676 122.184 120.400 0.180 0.000 2.242 155 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 155 K C 0.275 177.013 176.600 0.230 0.000 1.050 155 K CA 0.315 56.713 56.287 0.186 0.000 0.981 155 K CB 0.317 32.870 32.500 0.088 0.000 0.795 155 K HN 0.650 nan 8.250 nan 0.000 0.477 156 D N -0.683 119.832 120.400 0.191 0.000 2.412 156 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 156 D C -0.675 175.769 176.300 0.240 0.000 1.093 156 D CA -0.478 53.622 54.000 0.167 0.000 0.850 156 D CB 0.438 41.273 40.800 0.060 0.000 1.046 156 D HN -0.014 nan 8.370 nan 0.000 0.507 157 W N 2.705 123.990 121.300 -0.024 0.000 3.102 157 W HA 0.167 4.827 4.660 -0.000 0.000 0.401 157 W C 1.802 178.314 176.519 -0.013 0.000 1.070 157 W CA -0.291 57.042 57.345 -0.019 0.000 1.921 157 W CB -0.316 29.134 29.460 -0.017 0.000 1.118 157 W HN 0.326 nan 8.180 nan 0.000 0.647 158 T N 0.617 115.270 114.554 0.164 0.000 2.685 158 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 158 T C 1.329 176.084 174.700 0.091 0.000 1.034 158 T CA 1.578 63.739 62.100 0.102 0.000 1.149 158 T CB -0.127 68.773 68.868 0.053 0.000 0.860 158 T HN 0.125 nan 8.240 nan 0.000 0.449 159 N N 1.132 119.857 118.700 0.042 0.000 2.279 159 N HA 0.205 4.945 4.740 -0.000 0.000 0.226 159 N C -0.591 174.952 175.510 0.056 0.000 1.126 159 N CA 0.036 53.089 53.050 0.005 0.000 0.846 159 N CB 0.615 39.019 38.487 -0.140 0.000 1.050 159 N HN 0.233 nan 8.380 nan 0.000 0.502 160 V N 0.910 120.883 119.914 0.098 0.000 2.612 160 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 160 V C 0.260 176.432 176.094 0.129 0.000 1.046 160 V CA -0.670 61.680 62.300 0.084 0.000 0.946 160 V CB 2.467 34.288 31.823 -0.002 0.000 1.003 160 V HN -0.225 nan 8.190 nan 0.000 0.459 161 V N 4.569 124.508 119.914 0.042 0.000 2.483 161 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 161 V C -0.277 175.747 176.094 -0.117 0.000 1.027 161 V CA -0.521 61.675 62.300 -0.173 0.000 0.855 161 V CB 2.104 33.549 31.823 -0.630 0.000 0.995 161 V HN 0.621 nan 8.190 nan 0.000 0.424 162 V N 3.891 123.770 119.914 -0.058 0.000 2.539 162 V HA 0.785 4.905 4.120 -0.000 0.000 0.292 162 V C 0.438 176.478 176.094 -0.091 0.000 1.045 162 V CA -0.294 61.997 62.300 -0.015 0.000 0.945 162 V CB 1.742 33.614 31.823 0.082 0.000 0.993 162 V HN 0.983 nan 8.190 nan 0.000 0.464 163 A N 4.327 127.101 122.820 -0.076 0.000 2.363 163 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 163 A C -1.055 176.482 177.584 -0.079 0.000 1.237 163 A CA -0.501 51.479 52.037 -0.096 0.000 0.773 163 A CB 0.316 19.245 19.000 -0.118 0.000 1.153 163 A HN 0.808 nan 8.150 nan 0.000 0.473 164 Y N 2.273 122.473 120.300 -0.168 0.000 2.436 164 Y HA 0.437 4.987 4.550 -0.000 0.000 0.336 164 Y C -0.057 175.749 175.900 -0.157 0.000 1.049 164 Y CA -0.009 58.017 58.100 -0.125 0.000 1.294 164 Y CB 0.608 39.004 38.460 -0.108 0.000 1.179 164 Y HN 0.650 nan 8.280 nan 0.000 0.520 165 E N 8.885 128.571 120.200 -0.857 0.000 2.502 165 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 165 E C -2.811 173.240 176.600 -0.916 0.000 0.974 165 E CA -2.295 53.574 56.400 -0.885 0.000 0.795 165 E CB 1.182 30.526 29.700 -0.592 0.000 1.385 165 E HN 0.483 nan 8.360 nan 0.000 0.400 166 P HA -0.091 nan 4.420 nan 0.000 0.260 166 P C 1.093 177.884 177.300 -0.849 0.000 1.172 166 P CA 0.124 62.640 63.100 -0.972 0.000 0.760 166 P CB 1.115 32.005 31.700 -1.349 0.000 0.773 167 V N 4.354 123.945 119.914 -0.538 0.000 2.407 167 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 167 V C 2.151 178.100 176.094 -0.243 0.000 1.055 167 V CA 1.903 64.019 62.300 -0.306 0.000 1.049 167 V CB -1.267 30.485 31.823 -0.117 0.000 0.662 167 V HN 0.725 nan 8.190 nan 0.000 0.455 168 W N 0.098 121.384 121.300 -0.023 0.000 2.825 168 W HA 0.238 4.898 4.660 -0.000 0.000 0.243 168 W C 1.606 178.138 176.519 0.021 0.000 1.293 168 W CA 0.662 58.009 57.345 0.005 0.000 1.403 168 W CB -0.570 28.903 29.460 0.022 0.000 1.134 168 W HN 0.305 nan 8.180 nan 0.000 0.666 169 A N 0.864 123.423 122.820 -0.435 0.000 2.303 169 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 169 A C 0.761 178.263 177.584 -0.137 0.000 1.205 169 A CA -0.298 51.595 52.037 -0.240 0.000 0.875 169 A CB -0.419 18.283 19.000 -0.497 0.000 0.910 169 A HN 0.177 nan 8.150 nan 0.000 0.501 170 I N 1.071 121.540 120.570 -0.168 0.000 2.406 170 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 170 I C 1.499 177.610 176.117 -0.009 0.000 1.101 170 I CA 0.940 62.181 61.300 -0.098 0.000 1.334 170 I CB 0.171 38.104 38.000 -0.112 0.000 1.421 170 I HN 0.428 nan 8.210 nan 0.000 0.513 171 G N 4.062 112.869 108.800 0.012 0.000 2.168 171 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 171 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 171 G C 0.878 175.809 174.900 0.051 0.000 0.977 171 G CA 0.867 45.990 45.100 0.037 0.000 0.659 171 G HN 0.662 nan 8.290 nan 0.000 0.533 172 T N -3.204 111.389 114.554 0.064 0.000 3.031 172 T HA 0.417 4.767 4.350 -0.000 0.000 0.254 172 T C 2.491 177.250 174.700 0.097 0.000 1.060 172 T CA 1.679 63.833 62.100 0.089 0.000 1.135 172 T CB 0.237 69.182 68.868 0.128 0.000 0.896 172 T HN 2.122 nan 8.240 nan 0.000 0.472 173 G N 0.998 109.859 108.800 0.102 0.000 2.175 173 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.244 173 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.244 173 G C -0.045 174.945 174.900 0.149 0.000 0.982 173 G CA -0.004 45.161 45.100 0.108 0.000 0.641 173 G HN 0.499 nan 8.290 nan 0.000 0.527 174 L N 1.935 123.276 121.223 0.197 0.000 2.598 174 L HA 0.743 5.083 4.340 -0.000 0.000 0.241 174 L C 1.293 178.404 176.870 0.403 0.000 1.244 174 L CA -0.350 54.664 54.840 0.289 0.000 1.198 174 L CB -0.236 42.022 42.059 0.331 0.000 1.448 174 L HN 0.521 nan 8.230 nan 0.000 0.406 175 A N 1.056 124.068 122.820 0.320 0.000 2.466 175 A HA 0.632 4.951 4.320 -0.000 0.000 0.238 175 A C 0.795 178.641 177.584 0.437 0.000 1.074 175 A CA 0.167 52.427 52.037 0.371 0.000 0.774 175 A CB 0.247 19.456 19.000 0.347 0.000 1.015 175 A HN 0.624 nan 8.150 nan 0.000 0.498 176 A N 1.072 124.147 122.820 0.425 0.000 2.386 176 A HA 0.531 4.851 4.320 -0.000 0.000 0.248 176 A C 0.958 178.652 177.584 0.183 0.000 1.082 176 A CA 0.395 52.676 52.037 0.407 0.000 0.789 176 A CB -0.402 18.828 19.000 0.383 0.000 1.025 176 A HN 1.653 nan 8.150 nan 0.000 0.490 177 T N -0.158 114.463 114.554 0.110 0.000 2.913 177 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 177 T C -1.883 172.677 174.700 -0.234 0.000 1.029 177 T CA -1.251 60.807 62.100 -0.069 0.000 1.104 177 T CB 0.755 69.594 68.868 -0.049 0.000 0.964 177 T HN 0.355 nan 8.240 nan 0.000 0.532 178 P HA -0.160 nan 4.420 nan 0.000 0.218 178 P C 1.289 178.398 177.300 -0.320 0.000 1.152 178 P CA 1.163 63.745 63.100 -0.864 0.000 0.857 178 P CB 0.096 31.206 31.700 -0.983 0.000 0.787 179 E N -0.609 119.463 120.200 -0.213 0.000 2.051 179 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 179 E C 1.782 178.354 176.600 -0.048 0.000 0.991 179 E CA 1.282 57.620 56.400 -0.105 0.000 0.799 179 E CB -1.110 28.542 29.700 -0.080 0.000 0.748 179 E HN 0.315 nan 8.360 nan 0.000 0.449 180 D N -0.006 120.386 120.400 -0.013 0.000 2.123 180 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 180 D C 1.814 178.158 176.300 0.074 0.000 0.976 180 D CA 1.384 55.418 54.000 0.057 0.000 0.831 180 D CB -0.334 40.541 40.800 0.124 0.000 0.974 180 D HN 0.171 nan 8.370 nan 0.000 0.469 181 A N 1.087 123.944 122.820 0.061 0.000 1.883 181 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 181 A C 2.193 179.709 177.584 -0.113 0.000 1.186 181 A CA 2.173 54.233 52.037 0.038 0.000 0.624 181 A CB -0.747 18.249 19.000 -0.006 0.000 0.822 181 A HN 0.191 nan 8.150 nan 0.000 0.444 182 Q N 0.155 119.901 119.800 -0.090 0.000 2.124 182 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 182 Q C 1.245 177.246 176.000 0.002 0.000 0.977 182 Q CA 2.285 58.050 55.803 -0.063 0.000 0.850 182 Q CB -0.378 28.333 28.738 -0.046 0.000 0.901 182 Q HN 0.599 nan 8.270 nan 0.000 0.429 183 D N -0.324 120.079 120.400 0.004 0.000 2.123 183 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 183 D C 1.864 178.176 176.300 0.020 0.000 0.976 183 D CA 1.169 55.178 54.000 0.014 0.000 0.831 183 D CB -0.120 40.686 40.800 0.009 0.000 0.974 183 D HN 0.375 nan 8.370 nan 0.000 0.469 184 I N 0.476 121.055 120.570 0.015 0.000 2.179 184 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 184 I C 2.313 178.428 176.117 -0.004 0.000 1.088 184 I CA 1.143 62.409 61.300 -0.057 0.000 1.357 184 I CB -0.290 37.589 38.000 -0.201 0.000 1.051 184 I HN 0.151 nan 8.210 nan 0.000 0.409 185 H N 0.303 119.311 119.070 -0.102 0.000 2.353 185 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 185 H C 2.389 177.702 175.328 -0.026 0.000 1.090 185 H CA 1.063 57.083 56.048 -0.047 0.000 1.327 185 H CB 0.022 29.799 29.762 0.025 0.000 1.383 185 H HN 0.402 nan 8.280 nan 0.000 0.508 186 A N 0.830 123.717 122.820 0.112 0.000 1.883 186 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 186 A C 2.614 180.220 177.584 0.036 0.000 1.186 186 A CA 1.891 53.962 52.037 0.057 0.000 0.624 186 A CB -0.633 18.391 19.000 0.040 0.000 0.822 186 A HN 0.302 nan 8.150 nan 0.000 0.444 187 S N -0.055 115.660 115.700 0.025 0.000 2.356 187 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 187 S C 1.836 176.462 174.600 0.045 0.000 1.032 187 S CA 1.501 59.715 58.200 0.022 0.000 1.005 187 S CB -0.555 62.643 63.200 -0.004 0.000 0.867 187 S HN 0.526 nan 8.310 nan 0.000 0.449 188 I N 1.256 121.832 120.570 0.009 0.000 2.099 188 I HA -0.255 3.915 4.170 -0.000 0.000 0.239 188 I C 2.791 178.956 176.117 0.080 0.000 1.066 188 I CA 1.462 62.782 61.300 0.034 0.000 1.324 188 I CB -0.351 37.611 38.000 -0.064 0.000 1.037 188 I HN 0.209 nan 8.210 nan 0.000 0.401 189 R N 1.078 121.591 120.500 0.022 0.000 2.103 189 R HA -0.286 4.054 4.340 -0.000 0.000 0.242 189 R C 2.303 178.592 176.300 -0.017 0.000 1.142 189 R CA 2.118 58.214 56.100 -0.007 0.000 0.960 189 R CB -0.143 30.157 30.300 -0.001 0.000 0.858 189 R HN 0.104 nan 8.270 nan 0.000 0.439 190 K N 0.053 120.463 120.400 0.017 0.000 2.025 190 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 190 K C 1.743 178.343 176.600 0.001 0.000 1.049 190 K CA 1.637 57.928 56.287 0.006 0.000 0.933 190 K CB -0.665 31.852 32.500 0.028 0.000 0.714 190 K HN 0.184 nan 8.250 nan 0.000 0.438 191 F N 1.298 121.204 119.950 -0.073 0.000 2.025 191 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 191 F C 1.586 177.317 175.800 -0.115 0.000 1.132 191 F CA 1.929 59.881 58.000 -0.080 0.000 1.191 191 F CB -0.601 38.356 39.000 -0.071 0.000 0.963 191 F HN 0.015 nan 8.300 nan 0.000 0.481 192 L N 0.274 121.264 121.223 -0.389 0.000 2.081 192 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 192 L C 2.817 179.431 176.870 -0.426 0.000 1.080 192 L CA 1.277 55.804 54.840 -0.522 0.000 0.754 192 L CB -1.470 40.368 42.059 -0.368 0.000 0.893 192 L HN 0.358 nan 8.230 nan 0.000 0.433 193 A N -0.153 122.503 122.820 -0.274 0.000 1.972 193 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 193 A C 2.480 179.935 177.584 -0.215 0.000 1.169 193 A CA 2.034 53.949 52.037 -0.203 0.000 0.635 193 A CB -0.537 18.387 19.000 -0.126 0.000 0.810 193 A HN 0.463 nan 8.150 nan 0.000 0.446 194 S N 0.024 115.570 115.700 -0.256 0.000 2.402 194 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 194 S C 1.790 176.232 174.600 -0.263 0.000 1.021 194 S CA 1.358 59.420 58.200 -0.229 0.000 0.974 194 S CB -0.067 62.998 63.200 -0.226 0.000 0.800 194 S HN 0.593 nan 8.310 nan 0.000 0.484 195 K N 1.003 121.172 120.400 -0.386 0.000 2.214 195 K HA 0.293 4.613 4.320 -0.000 0.000 0.201 195 K C 1.563 177.998 176.600 -0.276 0.000 1.049 195 K CA 0.556 56.632 56.287 -0.351 0.000 0.978 195 K CB -0.255 31.941 32.500 -0.507 0.000 0.842 195 K HN 0.351 nan 8.250 nan 0.000 0.474 196 L N 0.330 121.365 121.223 -0.314 0.000 2.693 196 L HA 0.260 4.600 4.340 -0.000 0.000 0.235 196 L C 0.545 177.315 176.870 -0.167 0.000 1.127 196 L CA -0.133 54.559 54.840 -0.247 0.000 0.914 196 L CB 0.252 42.096 42.059 -0.358 0.000 1.193 196 L HN 0.260 nan 8.230 nan 0.000 0.502 197 G N 0.414 109.121 108.800 -0.155 0.000 2.699 197 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 197 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 197 G C -0.226 174.611 174.900 -0.106 0.000 1.301 197 G CA -0.256 44.780 45.100 -0.107 0.000 0.816 197 G HN 0.147 nan 8.290 nan 0.000 0.595 198 D N 0.055 120.408 120.400 -0.077 0.000 2.213 198 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 198 D C 2.145 178.415 176.300 -0.051 0.000 0.961 198 D CA 1.041 55.002 54.000 -0.065 0.000 0.853 198 D CB 0.157 40.929 40.800 -0.047 0.000 0.967 198 D HN 0.520 nan 8.370 nan 0.000 0.496 199 K N 1.423 121.797 120.400 -0.042 0.000 2.032 199 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 199 K C 2.126 178.708 176.600 -0.029 0.000 1.048 199 K CA 1.360 57.631 56.287 -0.027 0.000 0.927 199 K CB -0.009 32.479 32.500 -0.020 0.000 0.712 199 K HN -0.013 nan 8.250 nan 0.000 0.441 200 A N 0.979 123.771 122.820 -0.046 0.000 1.873 200 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 200 A C 2.307 179.849 177.584 -0.070 0.000 1.186 200 A CA 1.834 53.842 52.037 -0.049 0.000 0.616 200 A CB -0.762 18.198 19.000 -0.067 0.000 0.823 200 A HN 0.484 nan 8.150 nan 0.000 0.442 201 A N 0.100 122.857 122.820 -0.106 0.000 2.067 201 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 201 A C 2.424 179.974 177.584 -0.056 0.000 1.158 201 A CA 2.069 54.039 52.037 -0.111 0.000 0.661 201 A CB -0.760 18.155 19.000 -0.141 0.000 0.801 201 A HN 0.954 nan 8.150 nan 0.000 0.452 202 S N -0.011 115.667 115.700 -0.037 0.000 2.414 202 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 202 S C 1.463 176.065 174.600 0.004 0.000 1.022 202 S CA 1.172 59.363 58.200 -0.014 0.000 0.958 202 S CB -0.353 62.839 63.200 -0.012 0.000 0.797 202 S HN 0.680 nan 8.310 nan 0.000 0.493 203 E N 0.534 120.738 120.200 0.007 0.000 2.400 203 E HA 0.231 4.581 4.350 -0.000 0.000 0.195 203 E C 0.369 176.991 176.600 0.036 0.000 1.012 203 E CA -0.264 56.152 56.400 0.027 0.000 0.875 203 E CB 0.034 29.753 29.700 0.031 0.000 0.859 203 E HN 0.417 nan 8.360 nan 0.000 0.498 204 L N 2.427 123.663 121.223 0.021 0.000 2.455 204 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 204 L C -0.102 176.777 176.870 0.016 0.000 1.174 204 L CA 0.094 54.952 54.840 0.030 0.000 0.869 204 L CB 0.426 42.488 42.059 0.006 0.000 1.130 204 L HN -0.100 nan 8.230 nan 0.000 0.474 205 R N 4.777 125.274 120.500 -0.006 0.000 2.349 205 R HA 0.513 4.853 4.340 -0.000 0.000 0.299 205 R C -0.607 175.649 176.300 -0.073 0.000 1.027 205 R CA -0.067 56.007 56.100 -0.044 0.000 0.958 205 R CB 0.830 31.055 30.300 -0.126 0.000 1.047 205 R HN 0.508 nan 8.270 nan 0.000 0.468 206 I N 5.255 125.793 120.570 -0.053 0.000 2.495 206 I HA 0.242 4.412 4.170 -0.000 0.000 0.277 206 I C -0.514 175.584 176.117 -0.032 0.000 1.045 206 I CA -0.425 60.808 61.300 -0.112 0.000 1.135 206 I CB 0.695 38.590 38.000 -0.174 0.000 1.241 206 I HN 0.263 nan 8.210 nan 0.000 0.469 207 L N 4.744 125.936 121.223 -0.053 0.000 2.421 207 L HA 0.400 4.740 4.340 -0.000 0.000 0.263 207 L C -0.463 176.537 176.870 0.217 0.000 1.122 207 L CA -0.739 54.114 54.840 0.022 0.000 0.804 207 L CB 0.544 42.563 42.059 -0.066 0.000 1.150 207 L HN 0.424 nan 8.230 nan 0.000 0.457 208 Y N 0.198 120.554 120.300 0.093 0.000 2.420 208 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 208 Y C -0.031 175.915 175.900 0.076 0.000 1.094 208 Y CA -0.658 57.544 58.100 0.170 0.000 1.126 208 Y CB 1.930 40.365 38.460 -0.042 0.000 1.217 208 Y HN 0.534 nan 8.280 nan 0.000 0.462 209 G N 1.136 109.205 108.800 -1.219 0.000 2.706 209 G HA2 0.548 4.508 3.960 -0.000 0.000 0.297 209 G HA3 0.548 4.508 3.960 -0.000 0.000 0.297 209 G C -0.806 173.370 174.900 -1.206 0.000 1.403 209 G CA -0.624 43.954 45.100 -0.869 0.000 0.954 209 G HN 1.492 nan 8.290 nan 0.000 0.500 210 G N -0.232 108.214 108.800 -0.590 0.000 2.881 210 G HA2 0.391 4.351 3.960 -0.000 0.000 0.597 210 G HA3 0.391 4.351 3.960 -0.000 0.000 0.597 210 G C 0.389 175.282 174.900 -0.012 0.000 1.188 210 G CA 0.219 45.119 45.100 -0.333 0.000 1.218 210 G HN 1.910 nan 8.290 nan 0.000 0.544 211 S N -2.056 113.654 115.700 0.016 0.000 3.635 211 S HA -0.126 4.344 4.470 -0.000 0.000 0.328 211 S C 1.246 175.925 174.600 0.132 0.000 1.135 211 S CA 1.469 59.724 58.200 0.091 0.000 0.942 211 S CB -1.339 61.936 63.200 0.126 0.000 0.930 211 S HN 2.426 nan 8.310 nan 0.000 0.512 212 A N 1.574 124.452 122.820 0.096 0.000 2.451 212 A HA 0.555 4.875 4.320 -0.000 0.000 0.266 212 A C 0.401 177.942 177.584 -0.072 0.000 1.119 212 A CA 0.177 52.210 52.037 -0.007 0.000 0.786 212 A CB 0.139 19.048 19.000 -0.151 0.000 1.061 212 A HN 0.711 nan 8.150 nan 0.000 0.503 213 N N 0.984 119.642 118.700 -0.070 0.000 2.629 213 N HA 0.527 5.267 4.740 -0.000 0.000 0.279 213 N C 0.891 176.364 175.510 -0.062 0.000 1.344 213 N CA -0.193 52.835 53.050 -0.036 0.000 0.789 213 N CB 0.543 39.039 38.487 0.015 0.000 1.508 213 N HN 0.255 nan 8.380 nan 0.000 0.516 214 G N -0.843 107.943 108.800 -0.023 0.000 2.501 214 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.220 214 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.220 214 G C 0.633 175.532 174.900 -0.001 0.000 1.114 214 G CA 1.022 46.112 45.100 -0.017 0.000 0.757 214 G HN 0.524 nan 8.290 nan 0.000 0.559 215 S N 1.273 116.982 115.700 0.015 0.000 2.412 215 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 215 S C 2.145 176.781 174.600 0.060 0.000 1.048 215 S CA 0.911 59.132 58.200 0.034 0.000 0.954 215 S CB -0.170 63.052 63.200 0.037 0.000 0.840 215 S HN 0.669 nan 8.310 nan 0.000 0.503 216 N N 2.570 121.320 118.700 0.085 0.000 2.463 216 N HA 0.202 4.942 4.740 -0.000 0.000 0.181 216 N C 1.324 176.999 175.510 0.274 0.000 1.078 216 N CA 0.887 54.040 53.050 0.171 0.000 0.902 216 N CB -0.515 38.107 38.487 0.224 0.000 0.970 216 N HN 0.293 nan 8.380 nan 0.000 0.451 217 A N 0.944 123.827 122.820 0.106 0.000 1.892 217 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 217 A C 2.274 180.071 177.584 0.356 0.000 1.188 217 A CA 1.831 53.916 52.037 0.080 0.000 0.631 217 A CB -1.207 17.666 19.000 -0.213 0.000 0.822 217 A HN 0.200 nan 8.150 nan 0.000 0.447 218 V N 0.935 120.967 119.914 0.197 0.000 2.546 218 V HA -0.227 3.893 4.120 -0.000 0.000 0.254 218 V C 2.712 178.898 176.094 0.153 0.000 1.076 218 V CA 3.003 65.395 62.300 0.153 0.000 1.087 218 V CB -0.925 30.945 31.823 0.078 0.000 0.674 218 V HN 0.870 nan 8.190 nan 0.000 0.470 219 T N -3.508 111.140 114.554 0.155 0.000 3.085 219 T HA -0.043 4.306 4.350 -0.000 0.000 0.263 219 T C 1.296 175.957 174.700 -0.066 0.000 1.127 219 T CA 1.027 63.130 62.100 0.005 0.000 1.103 219 T CB -0.492 68.322 68.868 -0.091 0.000 0.921 219 T HN 0.471 nan 8.240 nan 0.000 0.510 220 F N 1.532 121.545 119.950 0.105 0.000 2.727 220 F HA 0.393 4.920 4.527 -0.000 0.000 0.302 220 F C 2.135 177.967 175.800 0.053 0.000 1.097 220 F CA -0.650 57.405 58.000 0.091 0.000 1.330 220 F CB 0.024 39.146 39.000 0.203 0.000 1.084 220 F HN 0.174 nan 8.300 nan 0.000 0.578 221 K N 0.442 120.964 120.400 0.204 0.000 2.211 221 K HA -0.191 4.128 4.320 -0.000 0.000 0.204 221 K C 0.409 177.017 176.600 0.013 0.000 1.047 221 K CA 2.067 58.396 56.287 0.069 0.000 0.935 221 K CB -0.167 32.353 32.500 0.034 0.000 0.728 221 K HN 0.149 nan 8.250 nan 0.000 0.452 222 D N 0.565 120.974 120.400 0.014 0.000 2.398 222 D HA 0.045 4.685 4.640 -0.000 0.000 0.210 222 D C -0.406 175.893 176.300 -0.002 0.000 1.094 222 D CA 0.132 54.127 54.000 -0.007 0.000 0.839 222 D CB 0.434 41.223 40.800 -0.018 0.000 0.963 222 D HN 0.102 nan 8.370 nan 0.000 0.506 223 K N 1.377 121.787 120.400 0.017 0.000 2.338 223 K HA 0.333 4.653 4.320 -0.000 0.000 0.290 223 K C 0.910 177.527 176.600 0.028 0.000 1.069 223 K CA -0.167 56.130 56.287 0.017 0.000 0.941 223 K CB 1.583 34.100 32.500 0.028 0.000 1.023 223 K HN -0.107 nan 8.250 nan 0.000 0.477 224 A N 3.058 125.891 122.820 0.021 0.000 1.972 224 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 224 A C 1.004 178.618 177.584 0.050 0.000 1.169 224 A CA 1.449 53.503 52.037 0.027 0.000 0.635 224 A CB 0.037 19.048 19.000 0.019 0.000 0.810 224 A HN 0.586 nan 8.150 nan 0.000 0.446 225 D N -0.948 119.491 120.400 0.065 0.000 2.363 225 D HA 0.210 4.850 4.640 -0.000 0.000 0.214 225 D C -0.397 176.030 176.300 0.211 0.000 1.093 225 D CA 0.180 54.250 54.000 0.117 0.000 0.837 225 D CB 0.617 41.486 40.800 0.114 0.000 0.948 225 D HN 0.120 nan 8.370 nan 0.000 0.507 226 V N 2.096 122.084 119.914 0.124 0.000 2.334 226 V HA 0.133 4.253 4.120 -0.000 0.000 0.267 226 V C 0.579 176.723 176.094 0.083 0.000 1.040 226 V CA -0.333 62.023 62.300 0.094 0.000 0.866 226 V CB 1.624 33.433 31.823 -0.024 0.000 1.019 226 V HN -0.081 nan 8.190 nan 0.000 0.468 227 D N 3.577 124.041 120.400 0.106 0.000 2.369 227 D HA 0.377 5.017 4.640 -0.000 0.000 0.211 227 D C 0.932 177.328 176.300 0.159 0.000 1.077 227 D CA 1.013 55.093 54.000 0.133 0.000 0.842 227 D CB 1.499 42.357 40.800 0.096 0.000 0.947 227 D HN 0.759 nan 8.370 nan 0.000 0.509 228 G N -0.222 108.540 108.800 -0.063 0.000 2.352 228 G HA2 0.279 4.239 3.960 -0.000 0.000 0.283 228 G HA3 0.279 4.239 3.960 -0.000 0.000 0.283 228 G C -1.787 172.753 174.900 -0.599 0.000 1.308 228 G CA -1.053 43.859 45.100 -0.314 0.000 0.892 228 G HN -0.002 nan 8.290 nan 0.000 0.504 229 F N -1.029 118.894 119.950 -0.046 0.000 2.603 229 F HA 0.786 5.313 4.527 -0.000 0.000 0.317 229 F C -0.253 175.553 175.800 0.010 0.000 1.066 229 F CA -1.040 56.954 58.000 -0.010 0.000 0.941 229 F CB 2.239 41.232 39.000 -0.013 0.000 1.291 229 F HN 0.423 nan 8.300 nan 0.000 0.472 230 L N 2.885 124.224 121.223 0.192 0.000 2.301 230 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 230 L C -1.144 175.783 176.870 0.095 0.000 1.022 230 L CA -0.537 54.369 54.840 0.110 0.000 0.854 230 L CB 0.907 42.977 42.059 0.019 0.000 1.226 230 L HN 0.391 nan 8.230 nan 0.000 0.429 231 V N 5.657 125.661 119.914 0.150 0.000 2.370 231 V HA 0.588 4.708 4.120 -0.000 0.000 0.279 231 V C 0.989 177.123 176.094 0.067 0.000 1.029 231 V CA 0.074 62.444 62.300 0.116 0.000 0.870 231 V CB 0.675 32.644 31.823 0.244 0.000 0.984 231 V HN 0.833 nan 8.190 nan 0.000 0.451 232 G N 3.631 112.456 108.800 0.042 0.000 2.620 232 G HA2 0.178 4.138 3.960 -0.000 0.000 0.200 232 G HA3 0.178 4.138 3.960 -0.000 0.000 0.200 232 G C 1.462 176.366 174.900 0.006 0.000 1.710 232 G CA 0.604 45.726 45.100 0.038 0.000 0.919 232 G HN 0.883 nan 8.290 nan 0.000 0.455 233 G N 0.766 109.567 108.800 0.002 0.000 2.469 233 G HA2 0.011 3.971 3.960 -0.000 0.000 0.220 233 G HA3 0.011 3.971 3.960 -0.000 0.000 0.220 233 G C 1.893 176.766 174.900 -0.044 0.000 1.136 233 G CA 1.775 46.863 45.100 -0.020 0.000 0.759 233 G HN 0.805 nan 8.290 nan 0.000 0.562 234 A N 0.965 123.774 122.820 -0.019 0.000 2.119 234 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 234 A C 2.627 180.184 177.584 -0.046 0.000 1.152 234 A CA 1.823 53.861 52.037 0.002 0.000 0.708 234 A CB -0.439 18.594 19.000 0.055 0.000 0.805 234 A HN 0.676 nan 8.150 nan 0.000 0.460 235 S N 0.256 115.841 115.700 -0.191 0.000 2.399 235 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 235 S C 1.432 175.665 174.600 -0.611 0.000 1.022 235 S CA 1.326 59.130 58.200 -0.660 0.000 0.983 235 S CB -0.612 62.275 63.200 -0.523 0.000 0.803 235 S HN 0.458 nan 8.310 nan 0.000 0.480 236 L N 0.255 121.222 121.223 -0.426 0.000 2.612 236 L HA 0.336 4.675 4.340 -0.000 0.000 0.230 236 L C 0.563 177.288 176.870 -0.242 0.000 1.140 236 L CA 0.190 54.771 54.840 -0.432 0.000 0.896 236 L CB -0.268 41.589 42.059 -0.338 0.000 1.065 236 L HN 0.141 nan 8.230 nan 0.000 0.447 237 K N -0.549 119.762 120.400 -0.147 0.000 2.340 237 K HA 0.351 4.671 4.320 -0.000 0.000 0.244 237 K C -1.778 174.828 176.600 0.010 0.000 0.973 237 K CA -1.884 54.368 56.287 -0.058 0.000 0.828 237 K CB 1.816 34.298 32.500 -0.030 0.000 1.226 237 K HN -0.405 nan 8.250 nan 0.000 0.437 238 P HA -0.268 nan 4.420 nan 0.000 0.217 238 P C 0.761 178.106 177.300 0.076 0.000 1.148 238 P CA 1.322 64.446 63.100 0.041 0.000 0.828 238 P CB 0.125 31.835 31.700 0.017 0.000 0.783 239 E N -1.264 118.977 120.200 0.068 0.000 2.396 239 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 239 E C 1.643 178.308 176.600 0.109 0.000 1.023 239 E CA 0.455 56.895 56.400 0.065 0.000 0.857 239 E CB -1.004 28.722 29.700 0.043 0.000 0.775 239 E HN 0.131 nan 8.360 nan 0.000 0.525 240 F N 1.379 121.309 119.950 -0.032 0.000 2.171 240 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 240 F C 1.899 177.691 175.800 -0.013 0.000 1.090 240 F CA 1.117 59.100 58.000 -0.028 0.000 1.293 240 F CB -0.228 38.761 39.000 -0.019 0.000 1.013 240 F HN -0.062 nan 8.300 nan 0.000 0.486 241 V N 0.181 120.110 119.914 0.024 0.000 2.427 241 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 241 V C 2.102 178.152 176.094 -0.073 0.000 1.051 241 V CA 1.995 64.252 62.300 -0.072 0.000 1.048 241 V CB -0.766 31.055 31.823 -0.003 0.000 0.666 241 V HN 0.232 nan 8.190 nan 0.000 0.456 242 D N 0.370 120.753 120.400 -0.029 0.000 2.117 242 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 242 D C 2.139 178.424 176.300 -0.025 0.000 0.987 242 D CA 1.346 55.338 54.000 -0.013 0.000 0.829 242 D CB -0.208 40.593 40.800 0.002 0.000 0.961 242 D HN 0.386 nan 8.370 nan 0.000 0.460 243 I N 0.827 121.351 120.570 -0.077 0.000 2.151 243 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 243 I C 2.407 178.530 176.117 0.011 0.000 1.080 243 I CA 0.935 62.173 61.300 -0.104 0.000 1.339 243 I CB -0.305 37.569 38.000 -0.211 0.000 1.039 243 I HN -0.038 nan 8.210 nan 0.000 0.409 244 I N 0.765 121.255 120.570 -0.133 0.000 2.208 244 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 244 I C 1.685 177.930 176.117 0.213 0.000 1.097 244 I CA 1.881 63.164 61.300 -0.029 0.000 1.363 244 I CB -0.530 37.339 38.000 -0.218 0.000 1.051 244 I HN 0.271 nan 8.210 nan 0.000 0.413 245 N N -0.129 118.630 118.700 0.097 0.000 2.461 245 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 245 N C 1.703 177.253 175.510 0.066 0.000 1.134 245 N CA 0.561 53.657 53.050 0.076 0.000 0.878 245 N CB 0.112 38.615 38.487 0.027 0.000 0.972 245 N HN 0.316 nan 8.380 nan 0.000 0.456 246 S N 0.312 116.082 115.700 0.117 0.000 2.500 246 S HA -0.069 4.401 4.470 -0.000 0.000 0.239 246 S C 1.523 176.106 174.600 -0.028 0.000 0.989 246 S CA 0.726 58.973 58.200 0.078 0.000 0.951 246 S CB 0.060 63.365 63.200 0.174 0.000 0.759 246 S HN 0.291 nan 8.310 nan 0.000 0.523 247 R N 0.558 120.964 120.500 -0.156 0.000 2.508 247 R HA 0.344 4.684 4.340 -0.000 0.000 0.300 247 R C 0.468 176.682 176.300 -0.142 0.000 0.970 247 R CA -0.225 55.725 56.100 -0.250 0.000 1.102 247 R CB 0.193 30.139 30.300 -0.590 0.000 1.246 247 R HN 0.505 nan 8.270 nan 0.000 0.539 248 N N 0.000 118.656 118.700 -0.074 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 248 N CB 0.000 38.486 38.487 -0.003 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667