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 1mo0_1_A DATA FIRST_RESID -7 DATA SEQUENCE STSLYKAGLT RKFFVGGNWK MNGDYASVDG IVTFLNASAD NSSVDVVVAP DATA SEQUENCE PAPYLAYAKS KLKAGVLVAA QNCYKVPKGA FTGEISPAMI KDLGLEWVIL DATA SEQUENCE GHSERRHVFG ESDALIAEKT VHALEAGIKV VFCIGEKLEE REAGHTKDVN DATA SEQUENCE FRQLQAIVDK GVSWENIVIA YEPVWAIGTG KTASGEQAQE VHEWIRAFLK DATA SEQUENCE EKVSPAVADA TRIIYGGSVT ADNAAELGKK PDIDGFLVGG ASLKPDFVKI DATA SEQUENCE INARSTA 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 -7 S HA 0.000 nan 4.470 nan 0.000 0.327 -7 S C 0.000 174.782 174.600 0.304 0.000 1.055 -7 S CA 0.000 58.365 58.200 0.276 0.000 1.107 -7 S CB 0.000 63.305 63.200 0.175 0.000 0.593 -6 T N 1.787 116.647 114.554 0.509 0.000 2.666 -6 T HA 0.626 4.976 4.350 -0.001 0.000 0.265 -6 T C 0.933 175.758 174.700 0.209 0.000 1.009 -6 T CA 1.197 63.584 62.100 0.478 0.000 1.238 -6 T CB -1.578 67.490 68.868 0.333 0.000 0.969 -6 T HN 1.997 nan 8.240 nan 0.000 0.515 -5 S N 0.870 116.649 115.700 0.132 0.000 2.598 -5 S HA 0.686 5.156 4.470 -0.001 0.000 0.256 -5 S C 1.675 176.321 174.600 0.076 0.000 1.350 -5 S CA 0.363 58.602 58.200 0.065 0.000 0.984 -5 S CB 0.053 63.263 63.200 0.017 0.000 0.930 -5 S HN 1.833 nan 8.310 nan 0.000 0.577 -4 L N -0.881 120.372 121.223 0.050 0.000 2.694 -4 L HA 0.607 4.946 4.340 -0.001 0.000 0.228 -4 L C 1.534 178.427 176.870 0.038 0.000 1.048 -4 L CA 0.761 55.629 54.840 0.047 0.000 0.887 -4 L CB -1.552 40.530 42.059 0.038 0.000 1.265 -4 L HN 1.321 nan 8.230 nan 0.000 0.492 -3 Y N 1.556 121.873 120.300 0.028 0.000 2.610 -3 Y HA 0.450 4.999 4.550 -0.001 0.000 0.332 -3 Y C 0.783 176.701 175.900 0.029 0.000 1.201 -3 Y CA -0.266 57.847 58.100 0.022 0.000 1.465 -3 Y CB -0.697 37.770 38.460 0.012 0.000 1.283 -3 Y HN 0.563 nan 8.280 nan 0.000 0.563 -2 K N 3.183 123.600 120.400 0.030 0.000 2.174 -2 K HA 0.615 4.935 4.320 -0.001 0.000 0.275 -2 K C 0.290 176.911 176.600 0.034 0.000 1.015 -2 K CA 0.110 56.419 56.287 0.037 0.000 0.933 -2 K CB 1.504 34.026 32.500 0.036 0.000 1.025 -2 K HN 0.984 nan 8.250 nan 0.000 0.463 -1 A N 1.713 124.559 122.820 0.043 0.000 2.313 -1 A HA 0.484 4.804 4.320 -0.001 0.000 0.261 -1 A C 0.404 178.013 177.584 0.042 0.000 1.090 -1 A CA -0.117 51.944 52.037 0.039 0.000 0.807 -1 A CB 0.397 19.427 19.000 0.050 0.000 1.055 -1 A HN 0.780 nan 8.150 nan 0.000 0.492 0 G N -0.934 107.886 108.800 0.033 0.000 2.502 0 G HA2 0.507 4.466 3.960 -0.001 0.000 0.305 0 G HA3 0.507 4.466 3.960 -0.001 0.000 0.305 0 G C -0.268 174.658 174.900 0.043 0.000 1.190 0 G CA -0.860 44.260 45.100 0.033 0.000 0.933 0 G HN 0.664 nan 8.290 nan 0.000 0.503 1 L N 1.689 122.939 121.223 0.044 0.000 2.399 1 L HA 0.204 4.543 4.340 -0.001 0.000 0.257 1 L C 1.277 178.137 176.870 -0.018 0.000 1.236 1 L CA -0.134 54.733 54.840 0.045 0.000 1.144 1 L CB -0.057 42.049 42.059 0.078 0.000 1.379 1 L HN 0.736 nan 8.230 nan 0.000 0.414 2 T N -2.373 112.170 114.554 -0.018 0.000 3.132 2 T HA 0.282 4.631 4.350 -0.001 0.000 0.274 2 T C 0.633 175.303 174.700 -0.049 0.000 1.011 2 T CA -0.457 61.622 62.100 -0.036 0.000 0.899 2 T CB 0.246 69.105 68.868 -0.015 0.000 1.089 2 T HN 0.328 nan 8.240 nan 0.000 0.543 3 R N 0.971 121.431 120.500 -0.067 0.000 2.740 3 R HA 0.546 4.886 4.340 -0.001 0.000 0.282 3 R C -0.668 175.539 176.300 -0.156 0.000 0.969 3 R CA -0.942 55.128 56.100 -0.051 0.000 0.918 3 R CB 1.893 32.208 30.300 0.026 0.000 1.175 3 R HN 0.112 nan 8.270 nan 0.000 0.464 4 K N 2.633 122.978 120.400 -0.092 0.000 2.368 4 K HA 0.094 4.413 4.320 -0.001 0.000 0.282 4 K C -0.633 175.970 176.600 0.004 0.000 1.035 4 K CA -0.188 56.022 56.287 -0.128 0.000 0.973 4 K CB 0.410 32.910 32.500 0.001 0.000 0.957 4 K HN 0.244 nan 8.250 nan 0.000 0.474 5 F N 3.630 123.625 119.950 0.075 0.000 2.539 5 F HA 0.173 4.700 4.527 -0.001 0.000 0.340 5 F C 0.275 176.158 175.800 0.139 0.000 1.185 5 F CA 0.013 58.057 58.000 0.073 0.000 1.333 5 F CB 0.068 39.080 39.000 0.021 0.000 1.152 5 F HN 0.401 nan 8.300 nan 0.000 0.602 6 F N 1.012 121.063 119.950 0.169 0.000 2.573 6 F HA 0.636 5.163 4.527 -0.001 0.000 0.316 6 F C -1.684 174.125 175.800 0.015 0.000 1.148 6 F CA -0.789 57.243 58.000 0.052 0.000 0.940 6 F CB 1.404 40.419 39.000 0.025 0.000 1.214 6 F HN 0.092 nan 8.300 nan 0.000 0.448 7 V N 5.228 124.960 119.914 -0.305 0.000 2.482 7 V HA 0.709 4.829 4.120 -0.001 0.000 0.295 7 V C -0.021 175.955 176.094 -0.196 0.000 1.026 7 V CA -0.551 61.705 62.300 -0.072 0.000 0.856 7 V CB 1.450 33.235 31.823 -0.063 0.000 1.001 7 V HN 0.967 nan 8.190 nan 0.000 0.424 8 G N 2.487 111.358 108.800 0.118 0.000 2.420 8 G HA2 0.665 4.624 3.960 -0.001 0.000 0.331 8 G HA3 0.665 4.624 3.960 -0.001 0.000 0.331 8 G C -0.225 174.859 174.900 0.307 0.000 1.168 8 G CA -0.574 44.611 45.100 0.141 0.000 0.936 8 G HN 0.993 nan 8.290 nan 0.000 0.479 9 G N 0.422 109.311 108.800 0.148 0.000 2.605 9 G HA2 0.399 4.359 3.960 -0.001 0.000 0.304 9 G HA3 0.399 4.359 3.960 -0.001 0.000 0.304 9 G C -0.805 174.046 174.900 -0.081 0.000 1.333 9 G CA -0.602 44.460 45.100 -0.064 0.000 0.973 9 G HN 0.540 nan 8.290 nan 0.000 0.507 10 N N 2.376 121.088 118.700 0.021 0.000 2.485 10 N HA 0.167 4.906 4.740 -0.001 0.000 0.243 10 N C 0.562 176.149 175.510 0.129 0.000 0.987 10 N CA -1.126 51.919 53.050 -0.008 0.000 0.940 10 N CB 0.616 39.103 38.487 0.000 0.000 1.122 10 N HN 0.492 nan 8.380 nan 0.000 0.509 11 W N 3.675 124.904 121.300 -0.120 0.000 2.699 11 W HA 0.145 4.804 4.660 -0.000 0.000 0.249 11 W C 1.062 177.525 176.519 -0.093 0.000 1.280 11 W CA -0.308 56.969 57.345 -0.114 0.000 1.345 11 W CB -0.746 28.646 29.460 -0.114 0.000 1.128 11 W HN 0.540 nan 8.180 nan 0.000 0.642 12 K N -1.283 119.173 120.400 0.093 0.000 2.009 12 K HA -0.337 3.983 4.320 -0.001 0.000 0.262 12 K C 0.413 177.044 176.600 0.052 0.000 1.647 12 K CA 1.383 57.676 56.287 0.011 0.000 0.655 12 K CB -1.488 31.006 32.500 -0.010 0.000 0.797 12 K HN 0.014 nan 8.250 nan 0.000 0.855 13 M N 2.602 122.224 119.600 0.036 0.000 3.586 13 M HA 0.088 4.567 4.480 -0.001 0.000 0.225 13 M C -1.105 175.218 176.300 0.038 0.000 1.428 13 M CA 0.167 55.493 55.300 0.044 0.000 1.613 13 M CB -0.387 32.236 32.600 0.039 0.000 1.063 13 M HN 0.252 nan 8.290 nan 0.000 0.593 14 N N 1.464 120.193 118.700 0.048 0.000 2.260 14 N HA 0.755 5.494 4.740 -0.001 0.000 0.293 14 N C -0.984 174.493 175.510 -0.055 0.000 1.058 14 N CA -0.255 52.788 53.050 -0.012 0.000 0.824 14 N CB 2.345 40.809 38.487 -0.039 0.000 1.551 14 N HN 0.594 nan 8.380 nan 0.000 0.475 15 G N 1.423 110.128 108.800 -0.158 0.000 2.535 15 G HA2 0.192 4.151 3.960 -0.001 0.000 0.662 15 G HA3 0.192 4.151 3.960 -0.001 0.000 0.662 15 G C -2.046 172.546 174.900 -0.513 0.000 1.417 15 G CA -0.881 44.016 45.100 -0.338 0.000 0.866 15 G HN 0.743 nan 8.290 nan 0.000 0.647 16 D N -0.283 119.766 120.400 -0.586 0.000 2.596 16 D HA 0.463 5.103 4.640 -0.001 0.000 0.262 16 D C 0.888 176.871 176.300 -0.528 0.000 1.210 16 D CA -1.030 52.635 54.000 -0.557 0.000 0.873 16 D CB 0.366 41.049 40.800 -0.195 0.000 1.408 16 D HN 0.355 nan 8.370 nan 0.000 0.441 17 Y N 0.288 120.433 120.300 -0.259 0.000 2.096 17 Y HA -0.242 4.308 4.550 -0.001 0.000 0.278 17 Y C 2.715 178.544 175.900 -0.119 0.000 1.192 17 Y CA 2.255 60.218 58.100 -0.229 0.000 1.143 17 Y CB -0.393 37.951 38.460 -0.192 0.000 0.963 17 Y HN 0.600 nan 8.280 nan 0.000 0.505 18 A N -0.161 122.696 122.820 0.060 0.000 1.877 18 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 18 A C 2.409 179.971 177.584 -0.038 0.000 1.186 18 A CA 2.280 54.331 52.037 0.023 0.000 0.620 18 A CB -1.195 17.811 19.000 0.009 0.000 0.822 18 A HN 0.522 nan 8.150 nan 0.000 0.443 19 S N -0.650 114.983 115.700 -0.112 0.000 2.406 19 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 19 S C 1.715 176.166 174.600 -0.248 0.000 1.020 19 S CA 1.277 59.374 58.200 -0.171 0.000 0.965 19 S CB -0.694 62.381 63.200 -0.208 0.000 0.798 19 S HN 0.226 nan 8.310 nan 0.000 0.488 20 V N 2.563 122.333 119.914 -0.239 0.000 2.427 20 V HA -0.123 3.997 4.120 -0.001 0.000 0.248 20 V C 2.431 178.485 176.094 -0.067 0.000 1.051 20 V CA 2.038 64.213 62.300 -0.209 0.000 1.048 20 V CB -0.861 30.945 31.823 -0.028 0.000 0.666 20 V HN 0.405 nan 8.190 nan 0.000 0.456 21 D N 0.849 121.278 120.400 0.048 0.000 2.123 21 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 21 D C 2.226 178.490 176.300 -0.060 0.000 0.992 21 D CA 1.693 55.729 54.000 0.061 0.000 0.833 21 D CB -0.631 40.233 40.800 0.107 0.000 0.954 21 D HN 0.449 nan 8.370 nan 0.000 0.455 22 G N 0.616 109.362 108.800 -0.090 0.000 2.418 22 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 22 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 22 G C 1.813 176.552 174.900 -0.268 0.000 1.158 22 G CA 0.440 45.485 45.100 -0.092 0.000 0.771 22 G HN 0.278 nan 8.290 nan 0.000 0.545 23 I N 0.322 120.602 120.570 -0.484 0.000 2.202 23 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 23 I C 2.773 178.287 176.117 -1.005 0.000 1.091 23 I CA 0.466 61.105 61.300 -1.102 0.000 1.368 23 I CB -0.286 37.164 38.000 -0.917 0.000 1.058 23 I HN 0.015 nan 8.210 nan 0.000 0.410 24 V N 0.568 120.227 119.914 -0.425 0.000 2.392 24 V HA -0.298 3.822 4.120 -0.001 0.000 0.249 24 V C 2.500 178.470 176.094 -0.207 0.000 1.059 24 V CA 2.422 64.593 62.300 -0.215 0.000 1.051 24 V CB -1.021 30.753 31.823 -0.081 0.000 0.658 24 V HN 0.482 nan 8.190 nan 0.000 0.455 25 T N 1.480 115.917 114.554 -0.196 0.000 2.652 25 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 25 T C 1.611 176.311 174.700 -0.001 0.000 1.039 25 T CA 2.240 64.297 62.100 -0.071 0.000 1.153 25 T CB -0.404 68.454 68.868 -0.017 0.000 0.863 25 T HN 0.705 nan 8.240 nan 0.000 0.428 26 F N 0.846 120.812 119.950 0.027 0.000 2.407 26 F HA 0.294 4.821 4.527 0.000 0.000 0.299 26 F C 1.744 177.583 175.800 0.066 0.000 1.097 26 F CA 0.218 58.240 58.000 0.038 0.000 1.422 26 F CB -1.129 37.890 39.000 0.031 0.000 1.067 26 F HN 0.064 nan 8.300 nan 0.000 0.539 27 L N 0.439 121.689 121.223 0.045 0.000 2.072 27 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 27 L C 2.262 179.198 176.870 0.109 0.000 1.079 27 L CA 1.057 55.991 54.840 0.156 0.000 0.752 27 L CB -0.706 41.381 42.059 0.048 0.000 0.906 27 L HN 0.129 nan 8.230 nan 0.000 0.436 28 N N 0.315 119.043 118.700 0.046 0.000 2.188 28 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 28 N C 1.786 177.330 175.510 0.057 0.000 1.018 28 N CA 1.430 54.504 53.050 0.040 0.000 0.858 28 N CB -0.224 38.271 38.487 0.012 0.000 0.989 28 N HN 0.271 nan 8.380 nan 0.000 0.426 29 A N 0.751 123.618 122.820 0.077 0.000 2.066 29 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 29 A C 1.215 178.846 177.584 0.078 0.000 1.157 29 A CA 0.477 52.559 52.037 0.075 0.000 0.670 29 A CB -0.603 18.450 19.000 0.088 0.000 0.804 29 A HN 0.387 nan 8.150 nan 0.000 0.453 30 S N -0.090 115.673 115.700 0.105 0.000 2.573 30 S HA 0.486 4.955 4.470 -0.001 0.000 0.277 30 S C 0.473 175.106 174.600 0.055 0.000 1.346 30 S CA -0.352 57.901 58.200 0.087 0.000 1.034 30 S CB 0.581 63.850 63.200 0.116 0.000 0.879 30 S HN 1.162 nan 8.310 nan 0.000 0.528 31 A N 1.460 124.303 122.820 0.038 0.000 2.466 31 A HA 0.249 4.568 4.320 -0.001 0.000 0.238 31 A C 0.084 177.685 177.584 0.028 0.000 1.074 31 A CA -0.375 51.679 52.037 0.029 0.000 0.774 31 A CB -0.342 18.671 19.000 0.021 0.000 1.015 31 A HN 0.882 nan 8.150 nan 0.000 0.498 32 D N 1.501 121.916 120.400 0.026 0.000 2.619 32 D HA 0.093 4.733 4.640 -0.001 0.000 0.224 32 D C -0.293 176.021 176.300 0.024 0.000 1.133 32 D CA 0.132 54.147 54.000 0.025 0.000 1.017 32 D CB -0.250 40.565 40.800 0.024 0.000 1.077 32 D HN 0.393 nan 8.370 nan 0.000 0.503 33 N N 1.149 119.862 118.700 0.022 0.000 2.429 33 N HA -0.086 4.654 4.740 -0.001 0.000 0.298 33 N C 1.113 176.643 175.510 0.034 0.000 1.256 33 N CA 0.064 53.132 53.050 0.029 0.000 1.090 33 N CB 0.559 39.061 38.487 0.025 0.000 1.477 33 N HN 0.328 nan 8.380 nan 0.000 0.491 34 S N -0.130 115.590 115.700 0.032 0.000 2.465 34 S HA -0.170 4.299 4.470 -0.001 0.000 0.241 34 S C 1.721 176.342 174.600 0.035 0.000 1.000 34 S CA 0.940 59.158 58.200 0.030 0.000 0.964 34 S CB -0.188 63.027 63.200 0.025 0.000 0.763 34 S HN 0.506 nan 8.310 nan 0.000 0.512 35 S N 0.062 115.793 115.700 0.052 0.000 2.650 35 S HA 0.336 4.806 4.470 -0.001 0.000 0.219 35 S C 0.228 174.897 174.600 0.115 0.000 0.960 35 S CA -0.391 57.846 58.200 0.061 0.000 0.925 35 S CB -0.307 62.953 63.200 0.101 0.000 0.775 35 S HN 0.320 nan 8.310 nan 0.000 0.525 36 V N 1.806 121.777 119.914 0.095 0.000 2.623 36 V HA 0.361 4.481 4.120 -0.001 0.000 0.304 36 V C -1.192 174.907 176.094 0.008 0.000 1.054 36 V CA -1.040 61.321 62.300 0.102 0.000 0.882 36 V CB 1.893 33.767 31.823 0.085 0.000 1.002 36 V HN 0.179 nan 8.190 nan 0.000 0.424 37 D N 3.170 123.560 120.400 -0.017 0.000 2.343 37 D HA 0.343 4.982 4.640 -0.001 0.000 0.255 37 D C -0.368 175.699 176.300 -0.389 0.000 1.187 37 D CA 0.294 54.215 54.000 -0.131 0.000 0.875 37 D CB 1.908 42.684 40.800 -0.039 0.000 1.136 37 D HN 0.260 nan 8.370 nan 0.000 0.469 38 V N 3.467 123.203 119.914 -0.296 0.000 2.384 38 V HA 0.365 4.485 4.120 -0.001 0.000 0.287 38 V C 0.221 176.125 176.094 -0.317 0.000 1.020 38 V CA -0.711 61.413 62.300 -0.293 0.000 0.850 38 V CB 1.948 33.714 31.823 -0.096 0.000 0.987 38 V HN 0.212 nan 8.190 nan 0.000 0.436 39 V N 5.568 125.230 119.914 -0.420 0.000 2.588 39 V HA 0.667 4.787 4.120 -0.001 0.000 0.304 39 V C -0.384 175.598 176.094 -0.188 0.000 1.042 39 V CA -0.666 61.414 62.300 -0.367 0.000 0.877 39 V CB 2.287 33.724 31.823 -0.644 0.000 0.996 39 V HN 0.753 nan 8.190 nan 0.000 0.425 40 V N 1.445 121.233 119.914 -0.211 0.000 2.769 40 V HA 1.018 5.138 4.120 -0.001 0.000 0.312 40 V C -0.075 175.686 176.094 -0.555 0.000 1.061 40 V CA -0.862 61.218 62.300 -0.367 0.000 0.931 40 V CB 1.894 33.511 31.823 -0.342 0.000 1.010 40 V HN 1.140 nan 8.190 nan 0.000 0.433 41 A N 4.836 127.216 122.820 -0.734 0.000 2.431 41 A HA 0.909 5.228 4.320 -0.001 0.000 0.318 41 A C -2.804 174.323 177.584 -0.762 0.000 1.330 41 A CA -1.714 49.981 52.037 -0.570 0.000 0.804 41 A CB 0.674 19.515 19.000 -0.266 0.000 1.135 41 A HN 0.738 nan 8.150 nan 0.000 0.483 42 P HA 0.435 nan 4.420 nan 0.000 0.278 42 P C -2.737 174.537 177.300 -0.043 0.000 1.258 42 P CA -1.607 61.252 63.100 -0.401 0.000 0.811 42 P CB 0.208 31.727 31.700 -0.303 0.000 1.063 43 P HA 0.021 nan 4.420 nan 0.000 0.272 43 P C 0.547 177.901 177.300 0.089 0.000 1.223 43 P CA 0.212 63.388 63.100 0.127 0.000 0.784 43 P CB 0.227 32.063 31.700 0.226 0.000 0.923 44 A N 4.920 127.746 122.820 0.010 0.000 1.915 44 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 44 A C -0.462 177.081 177.584 -0.067 0.000 1.198 44 A CA 2.153 54.175 52.037 -0.025 0.000 0.647 44 A CB -2.606 16.369 19.000 -0.041 0.000 0.825 44 A HN 0.534 nan 8.150 nan 0.000 0.456 45 P HA -0.085 nan 4.420 nan 0.000 0.225 45 P C 0.099 177.084 177.300 -0.525 0.000 1.148 45 P CA 0.947 63.816 63.100 -0.384 0.000 0.779 45 P CB -0.102 31.253 31.700 -0.575 0.000 0.780 46 Y N -2.329 117.964 120.300 -0.011 0.000 2.531 46 Y HA 0.240 4.791 4.550 0.001 0.000 0.249 46 Y C 1.837 177.805 175.900 0.112 0.000 1.168 46 Y CA -0.273 57.860 58.100 0.054 0.000 1.226 46 Y CB -0.613 37.879 38.460 0.054 0.000 1.177 46 Y HN -0.168 nan 8.280 nan 0.000 0.527 47 L N -0.249 121.053 121.223 0.132 0.000 1.989 47 L HA -0.252 4.088 4.340 -0.001 0.000 0.211 47 L C 2.617 179.548 176.870 0.102 0.000 1.071 47 L CA 1.639 56.525 54.840 0.076 0.000 0.749 47 L CB -0.671 41.402 42.059 0.023 0.000 0.890 47 L HN 0.324 nan 8.230 nan 0.000 0.431 48 A N -1.058 121.829 122.820 0.111 0.000 1.933 48 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 48 A C 2.190 179.876 177.584 0.170 0.000 1.175 48 A CA 1.550 53.655 52.037 0.113 0.000 0.628 48 A CB -0.912 18.148 19.000 0.099 0.000 0.814 48 A HN 0.472 nan 8.150 nan 0.000 0.444 49 Y N 0.664 121.044 120.300 0.134 0.000 2.097 49 Y HA -0.149 4.401 4.550 -0.001 0.000 0.282 49 Y C 2.701 178.696 175.900 0.158 0.000 1.152 49 Y CA 1.415 59.629 58.100 0.191 0.000 1.136 49 Y CB -0.629 38.043 38.460 0.352 0.000 0.975 49 Y HN 0.309 nan 8.280 nan 0.000 0.498 50 A N 0.198 123.147 122.820 0.214 0.000 1.902 50 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 50 A C 2.326 179.909 177.584 -0.002 0.000 1.181 50 A CA 1.987 54.082 52.037 0.096 0.000 0.623 50 A CB -0.796 18.281 19.000 0.129 0.000 0.818 50 A HN 0.517 nan 8.150 nan 0.000 0.443 51 K N 0.307 120.714 120.400 0.013 0.000 2.097 51 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 51 K C 2.248 178.834 176.600 -0.023 0.000 1.049 51 K CA 1.708 57.995 56.287 -0.002 0.000 0.933 51 K CB -0.184 32.326 32.500 0.016 0.000 0.717 51 K HN 0.622 nan 8.250 nan 0.000 0.442 52 S N 0.304 115.978 115.700 -0.043 0.000 2.423 52 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 52 S C 1.556 176.093 174.600 -0.105 0.000 1.014 52 S CA 0.890 59.052 58.200 -0.064 0.000 0.965 52 S CB -0.033 63.131 63.200 -0.061 0.000 0.785 52 S HN 0.312 nan 8.310 nan 0.000 0.495 53 K N 0.125 120.428 120.400 -0.162 0.000 2.334 53 K HA 0.357 4.677 4.320 -0.001 0.000 0.195 53 K C 0.195 176.746 176.600 -0.081 0.000 1.045 53 K CA -0.110 56.083 56.287 -0.157 0.000 1.004 53 K CB 0.031 32.369 32.500 -0.271 0.000 0.837 53 K HN 0.333 nan 8.250 nan 0.000 0.510 54 L N 3.229 124.421 121.223 -0.052 0.000 2.417 54 L HA 0.071 4.410 4.340 -0.001 0.000 0.268 54 L C 0.463 177.328 176.870 -0.008 0.000 1.158 54 L CA -0.376 54.453 54.840 -0.018 0.000 0.819 54 L CB 0.546 42.605 42.059 0.001 0.000 1.112 54 L HN 0.141 nan 8.230 nan 0.000 0.458 55 K N 1.899 122.301 120.400 0.004 0.000 2.276 55 K HA 0.249 4.569 4.320 -0.001 0.000 0.259 55 K C 0.877 177.486 176.600 0.015 0.000 1.001 55 K CA 0.024 56.317 56.287 0.010 0.000 0.927 55 K CB 0.684 33.195 32.500 0.017 0.000 0.969 55 K HN 0.609 nan 8.250 nan 0.000 0.490 56 A N 2.576 125.406 122.820 0.017 0.000 1.986 56 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 56 A C 2.178 179.778 177.584 0.027 0.000 1.171 56 A CA 1.955 54.006 52.037 0.022 0.000 0.640 56 A CB -1.339 17.674 19.000 0.022 0.000 0.811 56 A HN 0.982 nan 8.150 nan 0.000 0.451 57 G N -1.321 107.494 108.800 0.025 0.000 2.509 57 G HA2 0.212 4.172 3.960 -0.001 0.000 0.218 57 G HA3 0.212 4.172 3.960 -0.001 0.000 0.218 57 G C 0.384 175.293 174.900 0.016 0.000 1.124 57 G CA 0.928 46.041 45.100 0.023 0.000 0.776 57 G HN 0.336 nan 8.290 nan 0.000 0.547 58 V N 1.822 121.748 119.914 0.020 0.000 2.334 58 V HA 0.391 4.510 4.120 -0.001 0.000 0.281 58 V C 0.015 176.110 176.094 0.001 0.000 1.016 58 V CA -0.734 61.574 62.300 0.013 0.000 0.832 58 V CB 1.512 33.363 31.823 0.047 0.000 0.999 58 V HN 0.088 nan 8.190 nan 0.000 0.439 59 L N 4.934 126.142 121.223 -0.026 0.000 2.375 59 L HA 0.579 4.918 4.340 -0.001 0.000 0.271 59 L C -0.257 176.591 176.870 -0.038 0.000 1.107 59 L CA -0.665 54.180 54.840 0.008 0.000 0.806 59 L CB 1.712 43.811 42.059 0.068 0.000 1.146 59 L HN 0.319 nan 8.230 nan 0.000 0.447 60 V N 1.745 121.662 119.914 0.005 0.000 2.483 60 V HA 0.713 4.833 4.120 -0.001 0.000 0.295 60 V C 0.203 176.310 176.094 0.021 0.000 1.035 60 V CA -0.446 61.822 62.300 -0.054 0.000 0.896 60 V CB 1.474 33.264 31.823 -0.056 0.000 0.986 60 V HN 0.900 nan 8.190 nan 0.000 0.447 61 A N 3.518 126.314 122.820 -0.039 0.000 2.423 61 A HA 0.966 5.286 4.320 -0.001 0.000 0.304 61 A C -0.110 177.463 177.584 -0.017 0.000 1.104 61 A CA -0.371 51.702 52.037 0.061 0.000 0.757 61 A CB 1.635 20.706 19.000 0.119 0.000 1.313 61 A HN 1.239 nan 8.150 nan 0.000 0.423 62 A N -0.039 122.798 122.820 0.029 0.000 2.302 62 A HA 0.520 4.839 4.320 -0.001 0.000 0.285 62 A C 0.527 178.107 177.584 -0.006 0.000 1.105 62 A CA -0.321 51.714 52.037 -0.003 0.000 0.816 62 A CB 0.319 19.328 19.000 0.015 0.000 1.067 62 A HN 0.872 nan 8.150 nan 0.000 0.489 63 Q N -0.288 119.493 119.800 -0.033 0.000 2.432 63 Q HA 0.054 4.394 4.340 -0.001 0.000 0.205 63 Q C -0.177 175.812 176.000 -0.018 0.000 0.945 63 Q CA 0.570 56.348 55.803 -0.041 0.000 0.924 63 Q CB 0.152 28.846 28.738 -0.073 0.000 1.016 63 Q HN 0.733 nan 8.270 nan 0.000 0.503 64 N N -1.222 117.475 118.700 -0.004 0.000 3.533 64 N HA 0.221 4.960 4.740 -0.001 0.000 0.229 64 N C -1.997 173.526 175.510 0.021 0.000 1.418 64 N CA -0.464 52.591 53.050 0.008 0.000 0.880 64 N CB 1.057 39.533 38.487 -0.018 0.000 1.415 64 N HN 0.123 nan 8.380 nan 0.000 0.491 65 C N -1.075 118.252 119.300 0.044 0.000 3.295 65 C HA 0.725 5.185 4.460 -0.001 0.000 0.341 65 C C -1.119 173.950 174.990 0.131 0.000 1.418 65 C CA -0.960 58.102 59.018 0.074 0.000 1.240 65 C CB 0.158 27.937 27.740 0.064 0.000 1.562 65 C HN 0.712 nan 8.230 nan 0.000 0.457 66 Y N 1.665 121.946 120.300 -0.032 0.000 2.612 66 Y HA 0.606 5.155 4.550 -0.001 0.000 0.334 66 Y C 1.546 177.407 175.900 -0.064 0.000 1.227 66 Y CA -0.434 57.609 58.100 -0.096 0.000 1.356 66 Y CB 1.062 39.410 38.460 -0.187 0.000 1.534 66 Y HN 0.850 nan 8.280 nan 0.000 0.576 67 K N 0.628 120.458 120.400 -0.948 0.000 2.372 67 K HA 0.406 4.725 4.320 -0.001 0.000 0.200 67 K C -1.016 174.995 176.600 -0.981 0.000 1.022 67 K CA 0.275 56.112 56.287 -0.751 0.000 1.125 67 K CB -0.191 31.834 32.500 -0.791 0.000 0.855 67 K HN 0.248 nan 8.250 nan 0.000 0.524 68 V N -3.095 116.391 119.914 -0.714 0.000 3.078 68 V HA 0.396 4.515 4.120 -0.001 0.000 0.311 68 V C -2.287 173.750 176.094 -0.094 0.000 1.138 68 V CA -2.036 59.917 62.300 -0.578 0.000 1.007 68 V CB 1.994 33.682 31.823 -0.224 0.000 1.045 68 V HN -0.178 nan 8.190 nan 0.000 0.432 69 P HA 0.057 nan 4.420 nan 0.000 0.217 69 P C 0.009 177.389 177.300 0.133 0.000 1.151 69 P CA 1.107 64.314 63.100 0.179 0.000 0.828 69 P CB 0.328 32.125 31.700 0.161 0.000 0.788 70 K N -1.368 119.108 120.400 0.127 0.000 2.532 70 K HA 0.679 4.998 4.320 -0.001 0.000 0.265 70 K C -0.378 176.334 176.600 0.187 0.000 0.948 70 K CA -0.723 55.645 56.287 0.134 0.000 0.842 70 K CB 2.541 35.092 32.500 0.085 0.000 1.392 70 K HN 0.088 nan 8.250 nan 0.000 0.436 71 G N -0.157 108.753 108.800 0.183 0.000 2.341 71 G HA2 0.369 4.328 3.960 -0.001 0.000 0.293 71 G HA3 0.369 4.328 3.960 -0.001 0.000 0.293 71 G C -1.707 173.173 174.900 -0.034 0.000 1.298 71 G CA -0.462 44.728 45.100 0.149 0.000 0.868 71 G HN 0.572 nan 8.290 nan 0.000 0.540 72 A N 0.012 122.588 122.820 -0.407 0.000 2.990 72 A HA 0.672 4.991 4.320 -0.001 0.000 0.282 72 A C -0.770 176.209 177.584 -1.008 0.000 1.688 72 A CA -0.047 51.659 52.037 -0.552 0.000 1.391 72 A CB -1.148 17.580 19.000 -0.453 0.000 1.112 72 A HN 0.912 nan 8.150 nan 0.000 0.588 73 F N 0.696 120.589 119.950 -0.095 0.000 2.769 73 F HA 0.199 4.726 4.527 -0.001 0.000 0.358 73 F C 0.642 176.344 175.800 -0.163 0.000 1.285 73 F CA -0.564 57.322 58.000 -0.189 0.000 1.199 73 F CB 0.721 39.505 39.000 -0.359 0.000 1.558 73 F HN 0.197 nan 8.300 nan 0.000 0.583 74 T N 1.076 115.601 114.554 -0.048 0.000 2.891 74 T HA 0.317 4.666 4.350 -0.001 0.000 0.296 74 T C 1.239 175.915 174.700 -0.040 0.000 1.025 74 T CA 1.655 63.729 62.100 -0.043 0.000 1.149 74 T CB 0.519 69.355 68.868 -0.053 0.000 1.007 74 T HN 1.024 nan 8.240 nan 0.000 0.528 75 G N 2.464 111.240 108.800 -0.041 0.000 2.199 75 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.254 75 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.254 75 G C 0.029 174.890 174.900 -0.065 0.000 0.982 75 G CA -0.130 44.937 45.100 -0.056 0.000 0.632 75 G HN 0.642 nan 8.290 nan 0.000 0.529 76 E N 0.221 120.388 120.200 -0.055 0.000 2.232 76 E HA 0.740 5.090 4.350 -0.001 0.000 0.265 76 E C 0.706 177.307 176.600 0.002 0.000 1.001 76 E CA -0.309 56.058 56.400 -0.056 0.000 0.870 76 E CB 1.931 31.541 29.700 -0.149 0.000 1.175 76 E HN 0.849 nan 8.360 nan 0.000 0.407 77 I N -2.481 118.106 120.570 0.027 0.000 2.934 77 I HA 0.627 4.797 4.170 -0.001 0.000 0.306 77 I C -0.301 175.869 176.117 0.088 0.000 1.110 77 I CA -0.836 60.492 61.300 0.046 0.000 1.019 77 I CB 2.318 40.330 38.000 0.020 0.000 1.227 77 I HN 0.427 nan 8.210 nan 0.000 0.434 78 S N 1.902 117.656 115.700 0.091 0.000 2.677 78 S HA 0.664 5.133 4.470 -0.001 0.000 0.304 78 S C -2.395 172.247 174.600 0.071 0.000 1.108 78 S CA -1.458 56.813 58.200 0.119 0.000 0.944 78 S CB 1.827 65.121 63.200 0.157 0.000 1.127 78 S HN 0.544 nan 8.310 nan 0.000 0.511 79 P HA 0.019 nan 4.420 nan 0.000 0.218 79 P C 1.526 178.807 177.300 -0.032 0.000 1.149 79 P CA 1.791 64.865 63.100 -0.043 0.000 0.817 79 P CB -0.200 31.386 31.700 -0.190 0.000 0.785 80 A N -0.841 121.984 122.820 0.008 0.000 1.908 80 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 80 A C 2.161 179.753 177.584 0.013 0.000 1.181 80 A CA 1.964 54.008 52.037 0.011 0.000 0.627 80 A CB -1.422 17.606 19.000 0.046 0.000 0.818 80 A HN 0.122 nan 8.150 nan 0.000 0.445 81 M N -0.829 118.786 119.600 0.026 0.000 2.132 81 M HA -0.045 4.435 4.480 -0.001 0.000 0.263 81 M C 2.078 178.385 176.300 0.011 0.000 1.065 81 M CA 1.363 56.675 55.300 0.021 0.000 1.122 81 M CB -0.488 32.128 32.600 0.027 0.000 1.365 81 M HN 0.379 nan 8.290 nan 0.000 0.411 82 I N 0.275 120.850 120.570 0.008 0.000 2.208 82 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 82 I C 2.309 178.424 176.117 -0.004 0.000 1.097 82 I CA 1.498 62.800 61.300 0.004 0.000 1.363 82 I CB -0.424 37.576 38.000 -0.000 0.000 1.051 82 I HN 0.290 nan 8.210 nan 0.000 0.413 83 K N 0.277 120.667 120.400 -0.017 0.000 2.057 83 K HA -0.222 4.098 4.320 -0.001 0.000 0.206 83 K C 1.770 178.365 176.600 -0.008 0.000 1.050 83 K CA 1.784 58.057 56.287 -0.023 0.000 0.935 83 K CB -0.266 32.212 32.500 -0.037 0.000 0.715 83 K HN 0.207 nan 8.250 nan 0.000 0.439 84 D N 1.089 121.488 120.400 -0.002 0.000 2.149 84 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 84 D C 1.528 177.833 176.300 0.008 0.000 0.990 84 D CA 0.933 54.935 54.000 0.004 0.000 0.839 84 D CB 0.053 40.858 40.800 0.008 0.000 0.948 84 D HN 0.083 nan 8.370 nan 0.000 0.460 85 L N -1.127 120.103 121.223 0.011 0.000 2.552 85 L HA 0.195 4.535 4.340 -0.001 0.000 0.227 85 L C 1.638 178.518 176.870 0.018 0.000 1.146 85 L CA 0.541 55.392 54.840 0.017 0.000 0.858 85 L CB -0.299 41.772 42.059 0.020 0.000 0.969 85 L HN 0.316 nan 8.230 nan 0.000 0.451 86 G N 0.432 109.239 108.800 0.012 0.000 2.132 86 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.234 86 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.234 86 G C 0.057 174.971 174.900 0.022 0.000 0.989 86 G CA -0.200 44.908 45.100 0.014 0.000 0.676 86 G HN 0.219 nan 8.290 nan 0.000 0.522 87 L N -0.390 120.847 121.223 0.023 0.000 2.375 87 L HA 0.697 5.037 4.340 -0.001 0.000 0.268 87 L C 1.195 178.079 176.870 0.023 0.000 1.058 87 L CA -0.378 54.489 54.840 0.046 0.000 0.803 87 L CB 1.257 43.346 42.059 0.051 0.000 1.212 87 L HN 0.417 nan 8.230 nan 0.000 0.451 88 E N -0.883 119.346 120.200 0.048 0.000 2.846 88 E HA 0.177 4.527 4.350 -0.001 0.000 0.211 88 E C -1.140 175.290 176.600 -0.283 0.000 0.975 88 E CA -0.478 55.855 56.400 -0.112 0.000 1.211 88 E CB 0.383 29.991 29.700 -0.153 0.000 1.052 88 E HN 0.465 nan 8.360 nan 0.000 0.487 89 W N 0.707 122.013 121.300 0.011 0.000 3.032 89 W HA 0.637 5.297 4.660 -0.000 0.000 0.335 89 W C -1.067 175.459 176.519 0.011 0.000 1.154 89 W CA -0.963 56.400 57.345 0.030 0.000 1.204 89 W CB 2.331 31.833 29.460 0.070 0.000 1.416 89 W HN -0.089 nan 8.180 nan 0.000 0.521 90 V N 4.207 124.309 119.914 0.315 0.000 2.969 90 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 90 V C -1.234 174.979 176.094 0.199 0.000 1.192 90 V CA -0.990 61.418 62.300 0.181 0.000 0.962 90 V CB 1.845 33.719 31.823 0.085 0.000 1.045 90 V HN 0.469 nan 8.190 nan 0.000 0.428 91 I N 6.593 127.245 120.570 0.136 0.000 2.331 91 I HA 0.481 4.651 4.170 -0.001 0.000 0.292 91 I C -0.598 175.571 176.117 0.087 0.000 0.998 91 I CA -0.368 61.006 61.300 0.124 0.000 1.267 91 I CB 1.352 39.410 38.000 0.097 0.000 1.386 91 I HN 0.393 nan 8.210 nan 0.000 0.476 92 L N 4.623 125.890 121.223 0.074 0.000 2.370 92 L HA 0.565 4.904 4.340 -0.001 0.000 0.266 92 L C 0.809 177.615 176.870 -0.107 0.000 1.002 92 L CA -0.586 54.270 54.840 0.027 0.000 0.818 92 L CB 1.967 44.076 42.059 0.084 0.000 1.325 92 L HN 0.857 nan 8.230 nan 0.000 0.418 93 G N 0.161 108.888 108.800 -0.122 0.000 2.153 93 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 93 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 93 G C 0.313 175.098 174.900 -0.191 0.000 0.994 93 G CA 0.113 45.066 45.100 -0.244 0.000 0.698 93 G HN 0.785 nan 8.290 nan 0.000 0.521 94 H N 0.791 119.783 119.070 -0.130 0.000 2.972 94 H HA 0.239 4.794 4.556 -0.000 0.000 0.343 94 H C 1.802 177.082 175.328 -0.081 0.000 1.054 94 H CA 1.057 57.052 56.048 -0.089 0.000 1.412 94 H CB 1.036 30.776 29.762 -0.035 0.000 1.385 94 H HN 0.189 nan 8.280 nan 0.000 0.600 95 S N 3.096 118.523 115.700 -0.455 0.000 2.380 95 S HA -0.221 4.248 4.470 -0.001 0.000 0.229 95 S C 1.722 176.387 174.600 0.107 0.000 1.043 95 S CA 2.035 60.156 58.200 -0.131 0.000 1.038 95 S CB -0.011 63.109 63.200 -0.134 0.000 0.872 95 S HN 0.765 nan 8.310 nan 0.000 0.456 96 E N -0.079 120.341 120.200 0.367 0.000 2.153 96 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 96 E C 2.479 179.264 176.600 0.309 0.000 0.988 96 E CA 0.874 57.464 56.400 0.317 0.000 0.811 96 E CB 0.031 29.936 29.700 0.341 0.000 0.746 96 E HN 0.271 nan 8.360 nan 0.000 0.466 97 R N 0.408 121.068 120.500 0.268 0.000 2.073 97 R HA 0.019 4.359 4.340 -0.001 0.000 0.229 97 R C 2.137 178.493 176.300 0.093 0.000 1.120 97 R CA 1.084 57.324 56.100 0.233 0.000 0.967 97 R CB -0.420 29.948 30.300 0.114 0.000 0.862 97 R HN 0.191 nan 8.270 nan 0.000 0.436 98 R N -0.589 119.851 120.500 -0.100 0.000 2.073 98 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 98 R C 1.664 177.752 176.300 -0.353 0.000 1.120 98 R CA 1.390 57.301 56.100 -0.315 0.000 0.967 98 R CB -0.207 29.712 30.300 -0.634 0.000 0.862 98 R HN 0.477 nan 8.270 nan 0.000 0.436 99 H N -1.295 117.787 119.070 0.019 0.000 2.654 99 H HA 0.139 4.695 4.556 -0.000 0.000 0.264 99 H C 1.553 176.833 175.328 -0.079 0.000 0.954 99 H CA 0.036 56.073 56.048 -0.018 0.000 1.199 99 H CB 0.809 30.561 29.762 -0.017 0.000 1.446 99 H HN -0.089 nan 8.280 nan 0.000 0.516 100 V N -0.697 119.178 119.914 -0.065 0.000 2.922 100 V HA -0.008 4.112 4.120 -0.001 0.000 0.242 100 V C 0.568 176.285 176.094 -0.627 0.000 1.094 100 V CA 1.024 63.093 62.300 -0.385 0.000 1.106 100 V CB 0.046 31.519 31.823 -0.583 0.000 0.799 100 V HN 0.269 nan 8.190 nan 0.000 0.474 101 F N 0.785 120.751 119.950 0.027 0.000 2.647 101 F HA 0.526 5.053 4.527 0.000 0.000 0.300 101 F C 1.732 177.538 175.800 0.009 0.000 1.106 101 F CA 0.419 58.429 58.000 0.017 0.000 1.313 101 F CB 0.045 39.052 39.000 0.012 0.000 1.007 101 F HN 0.216 nan 8.300 nan 0.000 0.536 102 G N 1.103 109.951 108.800 0.079 0.000 2.321 102 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.287 102 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.287 102 G C 0.052 174.984 174.900 0.052 0.000 1.018 102 G CA -0.011 45.122 45.100 0.054 0.000 0.855 102 G HN 0.468 nan 8.290 nan 0.000 0.507 103 E N 0.894 121.124 120.200 0.050 0.000 2.366 103 E HA 0.352 4.702 4.350 -0.001 0.000 0.266 103 E C 1.118 177.718 176.600 -0.001 0.000 1.015 103 E CA 0.414 56.835 56.400 0.035 0.000 0.906 103 E CB 0.632 30.353 29.700 0.035 0.000 0.979 103 E HN 0.557 nan 8.360 nan 0.000 0.443 104 S N 2.589 118.300 115.700 0.018 0.000 2.645 104 S HA 0.071 4.541 4.470 -0.001 0.000 0.266 104 S C 0.606 175.216 174.600 0.017 0.000 1.258 104 S CA -0.782 57.428 58.200 0.017 0.000 0.990 104 S CB 1.105 64.324 63.200 0.031 0.000 0.967 104 S HN 0.379 nan 8.310 nan 0.000 0.556 105 D N 1.322 121.740 120.400 0.030 0.000 2.144 105 D HA -0.041 4.598 4.640 -0.001 0.000 0.199 105 D C 2.199 178.535 176.300 0.060 0.000 0.984 105 D CA 1.768 55.800 54.000 0.054 0.000 0.834 105 D CB -0.904 39.941 40.800 0.076 0.000 0.955 105 D HN 0.692 nan 8.370 nan 0.000 0.465 106 A N 0.832 123.678 122.820 0.044 0.000 1.877 106 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 106 A C 2.158 179.748 177.584 0.011 0.000 1.186 106 A CA 1.097 53.152 52.037 0.029 0.000 0.620 106 A CB -0.746 18.268 19.000 0.024 0.000 0.822 106 A HN 0.245 nan 8.150 nan 0.000 0.443 107 L N 0.032 121.260 121.223 0.009 0.000 2.017 107 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 107 L C 2.221 179.085 176.870 -0.010 0.000 1.073 107 L CA 1.843 56.676 54.840 -0.012 0.000 0.745 107 L CB -0.501 41.567 42.059 0.016 0.000 0.894 107 L HN 0.429 nan 8.230 nan 0.000 0.432 108 I N -0.349 120.234 120.570 0.023 0.000 2.286 108 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 108 I C 2.543 178.727 176.117 0.110 0.000 1.115 108 I CA 1.119 62.450 61.300 0.052 0.000 1.392 108 I CB -0.592 37.424 38.000 0.026 0.000 1.065 108 I HN 0.387 nan 8.210 nan 0.000 0.418 109 A N 0.417 123.295 122.820 0.097 0.000 1.898 109 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 109 A C 2.207 179.784 177.584 -0.011 0.000 1.181 109 A CA 1.479 53.553 52.037 0.062 0.000 0.620 109 A CB -0.488 18.535 19.000 0.039 0.000 0.819 109 A HN 0.420 nan 8.150 nan 0.000 0.442 110 E N -0.011 120.168 120.200 -0.034 0.000 2.077 110 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 110 E C 2.038 178.589 176.600 -0.082 0.000 0.989 110 E CA 1.357 57.709 56.400 -0.080 0.000 0.800 110 E CB -0.160 29.463 29.700 -0.128 0.000 0.746 110 E HN 0.578 nan 8.360 nan 0.000 0.452 111 K N 0.181 120.536 120.400 -0.075 0.000 2.057 111 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 111 K C 2.309 178.909 176.600 0.000 0.000 1.049 111 K CA 1.625 57.884 56.287 -0.047 0.000 0.931 111 K CB -0.183 32.303 32.500 -0.023 0.000 0.714 111 K HN 0.057 nan 8.250 nan 0.000 0.440 112 T N 1.132 115.690 114.554 0.007 0.000 2.708 112 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 112 T C 2.059 176.697 174.700 -0.103 0.000 1.037 112 T CA 1.252 63.334 62.100 -0.030 0.000 1.146 112 T CB -0.248 68.601 68.868 -0.031 0.000 0.865 112 T HN -0.059 nan 8.240 nan 0.000 0.435 113 V N 1.173 121.028 119.914 -0.099 0.000 2.287 113 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 113 V C 2.337 178.392 176.094 -0.065 0.000 1.053 113 V CA 2.218 64.454 62.300 -0.106 0.000 1.027 113 V CB -0.698 31.076 31.823 -0.083 0.000 0.646 113 V HN 0.575 nan 8.190 nan 0.000 0.447 114 H N 0.556 119.549 119.070 -0.127 0.000 2.357 114 H HA -0.057 4.498 4.556 -0.001 0.000 0.301 114 H C 2.112 177.376 175.328 -0.107 0.000 1.082 114 H CA 1.808 57.785 56.048 -0.119 0.000 1.342 114 H CB -0.292 29.386 29.762 -0.140 0.000 1.389 114 H HN 0.344 nan 8.280 nan 0.000 0.511 115 A N 0.691 123.381 122.820 -0.216 0.000 1.902 115 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 115 A C 2.573 180.009 177.584 -0.248 0.000 1.181 115 A CA 1.527 53.411 52.037 -0.254 0.000 0.623 115 A CB -0.904 18.022 19.000 -0.124 0.000 0.818 115 A HN 0.473 nan 8.150 nan 0.000 0.443 116 L N -0.739 120.359 121.223 -0.208 0.000 2.046 116 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 116 L C 2.576 179.330 176.870 -0.193 0.000 1.077 116 L CA 1.660 56.376 54.840 -0.208 0.000 0.747 116 L CB -0.665 41.264 42.059 -0.216 0.000 0.896 116 L HN 0.473 nan 8.230 nan 0.000 0.432 117 E N 0.224 120.314 120.200 -0.184 0.000 2.160 117 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 117 E C 2.147 178.643 176.600 -0.173 0.000 0.991 117 E CA 1.109 57.419 56.400 -0.150 0.000 0.810 117 E CB -0.157 29.481 29.700 -0.103 0.000 0.742 117 E HN 0.501 nan 8.360 nan 0.000 0.466 118 A N 0.142 122.809 122.820 -0.256 0.000 2.168 118 A HA 0.139 4.459 4.320 -0.001 0.000 0.215 118 A C 1.817 179.295 177.584 -0.177 0.000 1.152 118 A CA 1.025 52.919 52.037 -0.238 0.000 0.716 118 A CB -0.321 18.473 19.000 -0.343 0.000 0.794 118 A HN 0.367 nan 8.150 nan 0.000 0.465 119 G N -1.271 107.422 108.800 -0.179 0.000 2.157 119 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.239 119 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.239 119 G C 0.225 175.004 174.900 -0.201 0.000 0.982 119 G CA 0.200 45.201 45.100 -0.165 0.000 0.650 119 G HN 0.807 nan 8.290 nan 0.000 0.527 120 I N 0.414 120.851 120.570 -0.223 0.000 2.577 120 I HA 0.612 4.781 4.170 -0.001 0.000 0.300 120 I C 0.264 176.170 176.117 -0.352 0.000 0.990 120 I CA -1.007 60.134 61.300 -0.264 0.000 1.283 120 I CB 0.744 38.630 38.000 -0.190 0.000 1.411 120 I HN 0.026 nan 8.210 nan 0.000 0.515 121 K N 5.062 125.113 120.400 -0.581 0.000 2.118 121 K HA 0.562 4.882 4.320 -0.001 0.000 0.267 121 K C -1.300 175.068 176.600 -0.386 0.000 0.991 121 K CA -0.698 55.130 56.287 -0.766 0.000 0.916 121 K CB 2.031 33.462 32.500 -1.782 0.000 1.041 121 K HN 0.346 nan 8.250 nan 0.000 0.455 122 V N 2.338 122.169 119.914 -0.137 0.000 2.540 122 V HA 0.204 4.323 4.120 -0.001 0.000 0.302 122 V C -0.496 175.767 176.094 0.281 0.000 1.035 122 V CA -1.021 61.351 62.300 0.120 0.000 0.873 122 V CB 1.869 33.718 31.823 0.043 0.000 0.992 122 V HN 0.458 nan 8.190 nan 0.000 0.428 123 V N 5.464 125.571 119.914 0.322 0.000 2.320 123 V HA 0.289 4.409 4.120 -0.001 0.000 0.265 123 V C -0.346 175.864 176.094 0.193 0.000 1.048 123 V CA -0.221 62.205 62.300 0.209 0.000 0.865 123 V CB 0.565 32.484 31.823 0.159 0.000 1.043 123 V HN 0.694 nan 8.190 nan 0.000 0.474 124 F N 5.718 125.689 119.950 0.034 0.000 2.413 124 F HA 0.419 4.945 4.527 -0.001 0.000 0.359 124 F C 0.577 176.391 175.800 0.023 0.000 1.122 124 F CA -0.522 57.490 58.000 0.019 0.000 1.160 124 F CB 0.257 39.258 39.000 0.001 0.000 1.146 124 F HN 0.403 nan 8.300 nan 0.000 0.514 125 C N 7.951 127.022 119.300 -0.382 0.000 2.388 125 C HA 0.718 5.178 4.460 -0.001 0.000 0.362 125 C C 0.304 175.064 174.990 -0.384 0.000 1.266 125 C CA -0.895 57.944 59.018 -0.298 0.000 2.028 125 C CB -0.710 26.874 27.740 -0.260 0.000 2.440 125 C HN 0.767 nan 8.230 nan 0.000 0.547 126 I N 0.533 121.009 120.570 -0.157 0.000 2.969 126 I HA 1.030 5.200 4.170 -0.001 0.000 0.307 126 I C -0.187 175.944 176.117 0.024 0.000 1.149 126 I CA -0.515 60.756 61.300 -0.047 0.000 1.008 126 I CB 2.359 40.421 38.000 0.103 0.000 1.232 126 I HN 0.811 nan 8.210 nan 0.000 0.435 127 G N 2.403 111.249 108.800 0.077 0.000 2.384 127 G HA2 0.383 4.342 3.960 -0.001 0.000 0.300 127 G HA3 0.383 4.342 3.960 -0.001 0.000 0.300 127 G C -1.950 173.012 174.900 0.103 0.000 1.582 127 G CA -0.646 44.495 45.100 0.068 0.000 0.875 127 G HN 0.974 nan 8.290 nan 0.000 0.628 128 E N 1.216 121.502 120.200 0.144 0.000 2.227 128 E HA 0.555 4.905 4.350 -0.001 0.000 0.268 128 E C -0.477 176.211 176.600 0.148 0.000 0.990 128 E CA -0.594 55.898 56.400 0.154 0.000 0.856 128 E CB 1.840 31.663 29.700 0.205 0.000 1.159 128 E HN 0.463 nan 8.360 nan 0.000 0.401 129 K N 0.995 121.460 120.400 0.110 0.000 2.126 129 K HA 0.127 4.447 4.320 -0.001 0.000 0.257 129 K C 1.089 177.847 176.600 0.262 0.000 1.007 129 K CA -0.638 55.721 56.287 0.120 0.000 0.928 129 K CB 0.867 33.348 32.500 -0.031 0.000 1.013 129 K HN 0.316 nan 8.250 nan 0.000 0.473 130 L N 2.411 123.800 121.223 0.277 0.000 2.013 130 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 130 L C 1.521 178.377 176.870 -0.022 0.000 1.073 130 L CA 2.043 56.909 54.840 0.043 0.000 0.753 130 L CB -0.426 41.610 42.059 -0.038 0.000 0.890 130 L HN 0.642 nan 8.230 nan 0.000 0.432 131 E N -0.304 119.900 120.200 0.007 0.000 2.153 131 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 131 E C 2.035 178.648 176.600 0.022 0.000 0.988 131 E CA 1.540 57.938 56.400 -0.002 0.000 0.811 131 E CB -0.281 29.423 29.700 0.006 0.000 0.746 131 E HN 0.635 nan 8.360 nan 0.000 0.466 132 E N 0.500 120.737 120.200 0.063 0.000 2.072 132 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 132 E C 2.170 178.814 176.600 0.074 0.000 0.982 132 E CA 0.748 57.212 56.400 0.107 0.000 0.803 132 E CB -0.109 29.668 29.700 0.129 0.000 0.755 132 E HN 0.136 nan 8.360 nan 0.000 0.453 133 R N 1.531 122.074 120.500 0.072 0.000 2.096 133 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 133 R C 1.773 178.038 176.300 -0.057 0.000 1.127 133 R CA 1.494 57.617 56.100 0.037 0.000 0.968 133 R CB 0.023 30.375 30.300 0.086 0.000 0.861 133 R HN 0.154 nan 8.270 nan 0.000 0.440 134 E N -0.147 120.004 120.200 -0.081 0.000 2.204 134 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 134 E C 1.460 177.993 176.600 -0.112 0.000 0.989 134 E CA 0.924 57.262 56.400 -0.104 0.000 0.824 134 E CB 0.052 29.691 29.700 -0.101 0.000 0.756 134 E HN 0.464 nan 8.360 nan 0.000 0.477 135 A N 0.543 123.291 122.820 -0.120 0.000 2.251 135 A HA 0.288 4.608 4.320 -0.001 0.000 0.209 135 A C 1.553 178.856 177.584 -0.468 0.000 1.187 135 A CA 0.606 52.517 52.037 -0.209 0.000 0.823 135 A CB -0.300 18.648 19.000 -0.086 0.000 0.846 135 A HN 0.279 nan 8.150 nan 0.000 0.486 136 G N -0.736 107.879 108.800 -0.309 0.000 2.198 136 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 136 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 136 G C 0.214 174.917 174.900 -0.328 0.000 1.042 136 G CA 0.477 45.401 45.100 -0.295 0.000 0.791 136 G HN 0.658 nan 8.290 nan 0.000 0.502 137 H N -0.458 118.596 119.070 -0.025 0.000 2.486 137 H HA 0.248 4.803 4.556 -0.000 0.000 0.284 137 H C 2.092 177.392 175.328 -0.046 0.000 1.103 137 H CA 0.535 56.563 56.048 -0.032 0.000 1.089 137 H CB 0.126 29.884 29.762 -0.007 0.000 1.603 137 H HN 0.309 nan 8.280 nan 0.000 0.557 138 T N 0.669 115.235 114.554 0.021 0.000 2.684 138 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 138 T C 2.005 176.581 174.700 -0.208 0.000 1.036 138 T CA 1.403 63.489 62.100 -0.024 0.000 1.148 138 T CB 0.255 69.108 68.868 -0.025 0.000 0.863 138 T HN 0.406 nan 8.240 nan 0.000 0.436 139 K N 0.807 120.989 120.400 -0.365 0.000 2.097 139 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 139 K C 2.056 178.487 176.600 -0.281 0.000 1.049 139 K CA 1.725 57.577 56.287 -0.725 0.000 0.933 139 K CB -0.209 31.907 32.500 -0.639 0.000 0.717 139 K HN 0.399 nan 8.250 nan 0.000 0.442 140 D N 0.305 120.672 120.400 -0.055 0.000 2.144 140 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 140 D C 1.824 178.190 176.300 0.111 0.000 0.978 140 D CA 0.870 54.900 54.000 0.049 0.000 0.833 140 D CB 0.009 40.818 40.800 0.016 0.000 0.961 140 D HN -0.087 nan 8.370 nan 0.000 0.470 141 V N 1.157 121.113 119.914 0.070 0.000 2.270 141 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 141 V C 2.000 178.162 176.094 0.115 0.000 1.043 141 V CA 1.466 63.826 62.300 0.100 0.000 1.014 141 V CB -0.465 31.419 31.823 0.102 0.000 0.645 141 V HN 0.226 nan 8.190 nan 0.000 0.447 142 N N -0.137 118.589 118.700 0.043 0.000 2.149 142 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 142 N C 1.729 177.338 175.510 0.164 0.000 1.019 142 N CA 1.707 54.794 53.050 0.062 0.000 0.857 142 N CB -0.518 37.917 38.487 -0.087 0.000 0.997 142 N HN 0.530 nan 8.380 nan 0.000 0.426 143 F N 2.360 122.390 119.950 0.132 0.000 2.095 143 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 143 F C 2.614 178.515 175.800 0.168 0.000 1.104 143 F CA 1.390 59.551 58.000 0.269 0.000 1.232 143 F CB -0.226 39.034 39.000 0.433 0.000 0.987 143 F HN -0.100 nan 8.300 nan 0.000 0.475 144 R N 0.201 120.966 120.500 0.442 0.000 2.073 144 R HA -0.200 4.139 4.340 -0.001 0.000 0.234 144 R C 2.263 178.658 176.300 0.157 0.000 1.134 144 R CA 2.135 58.418 56.100 0.305 0.000 0.952 144 R CB -0.423 30.032 30.300 0.258 0.000 0.850 144 R HN 0.465 nan 8.270 nan 0.000 0.433 145 Q N 0.062 119.952 119.800 0.150 0.000 2.124 145 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 145 Q C 2.240 178.403 176.000 0.271 0.000 0.977 145 Q CA 1.402 57.310 55.803 0.176 0.000 0.850 145 Q CB -0.009 28.806 28.738 0.129 0.000 0.901 145 Q HN 0.400 nan 8.270 nan 0.000 0.429 146 L N -0.012 121.290 121.223 0.131 0.000 2.095 146 L HA -0.148 4.192 4.340 -0.001 0.000 0.204 146 L C 2.488 179.411 176.870 0.087 0.000 1.080 146 L CA 0.712 55.599 54.840 0.079 0.000 0.759 146 L CB -0.199 41.640 42.059 -0.366 0.000 0.914 146 L HN 0.186 nan 8.230 nan 0.000 0.439 147 Q N 0.578 120.363 119.800 -0.025 0.000 2.226 147 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 147 Q C 2.118 178.156 176.000 0.064 0.000 0.975 147 Q CA 1.708 57.515 55.803 0.008 0.000 0.866 147 Q CB -0.191 28.421 28.738 -0.210 0.000 0.915 147 Q HN 0.434 nan 8.270 nan 0.000 0.440 148 A N 0.507 123.378 122.820 0.085 0.000 1.940 148 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 148 A C 1.953 179.559 177.584 0.036 0.000 1.176 148 A CA 1.680 53.768 52.037 0.085 0.000 0.631 148 A CB -0.897 18.181 19.000 0.130 0.000 0.814 148 A HN 0.643 nan 8.150 nan 0.000 0.446 149 I N -3.703 116.858 120.570 -0.015 0.000 3.228 149 I HA 0.052 4.222 4.170 -0.001 0.000 0.279 149 I C 1.771 177.839 176.117 -0.081 0.000 1.221 149 I CA 0.466 61.676 61.300 -0.151 0.000 1.458 149 I CB -0.256 37.449 38.000 -0.491 0.000 1.105 149 I HN -0.012 nan 8.210 nan 0.000 0.445 150 V N 2.204 122.160 119.914 0.071 0.000 2.358 150 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 150 V C 2.103 178.226 176.094 0.048 0.000 1.047 150 V CA 2.135 64.519 62.300 0.138 0.000 1.035 150 V CB -0.758 31.166 31.823 0.169 0.000 0.658 150 V HN 0.415 nan 8.190 nan 0.000 0.452 151 D N -0.144 120.276 120.400 0.034 0.000 2.263 151 D HA -0.108 4.532 4.640 -0.001 0.000 0.208 151 D C 2.004 178.304 176.300 -0.000 0.000 0.971 151 D CA 0.800 54.813 54.000 0.022 0.000 0.867 151 D CB -0.103 40.718 40.800 0.034 0.000 0.929 151 D HN 0.316 nan 8.370 nan 0.000 0.492 152 K N -0.232 120.154 120.400 -0.023 0.000 2.426 152 K HA 0.124 4.444 4.320 -0.001 0.000 0.193 152 K C 1.043 177.609 176.600 -0.058 0.000 1.028 152 K CA 0.339 56.598 56.287 -0.046 0.000 1.047 152 K CB 0.434 32.891 32.500 -0.072 0.000 0.821 152 K HN 0.129 nan 8.250 nan 0.000 0.513 153 G N 2.383 111.157 108.800 -0.044 0.000 2.272 153 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.280 153 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.280 153 G C 0.301 175.149 174.900 -0.087 0.000 1.067 153 G CA 0.432 45.509 45.100 -0.038 0.000 0.902 153 G HN 0.209 nan 8.290 nan 0.000 0.500 154 V N -1.493 118.318 119.914 -0.172 0.000 3.003 154 V HA 0.839 4.959 4.120 -0.001 0.000 0.305 154 V C 0.874 176.782 176.094 -0.310 0.000 1.078 154 V CA 0.089 62.204 62.300 -0.309 0.000 1.083 154 V CB 1.467 32.958 31.823 -0.553 0.000 1.039 154 V HN 1.448 nan 8.190 nan 0.000 0.481 155 S N 1.583 117.103 115.700 -0.299 0.000 2.687 155 S HA 0.535 5.005 4.470 -0.001 0.000 0.283 155 S C -0.410 173.985 174.600 -0.342 0.000 1.170 155 S CA -0.517 57.594 58.200 -0.149 0.000 1.008 155 S CB 1.246 64.398 63.200 -0.080 0.000 1.026 155 S HN 0.880 nan 8.310 nan 0.000 0.541 156 W N 0.208 121.461 121.300 -0.079 0.000 3.008 156 W HA 0.254 4.915 4.660 0.001 0.000 0.355 156 W C 2.063 178.546 176.519 -0.060 0.000 1.095 156 W CA -0.184 57.115 57.345 -0.076 0.000 1.738 156 W CB 0.112 29.532 29.460 -0.067 0.000 1.091 156 W HN 0.914 nan 8.180 nan 0.000 0.574 157 E N 0.519 120.775 120.200 0.093 0.000 2.160 157 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 157 E C 0.497 177.105 176.600 0.012 0.000 0.991 157 E CA 1.321 57.752 56.400 0.051 0.000 0.810 157 E CB -0.582 29.126 29.700 0.013 0.000 0.742 157 E HN 0.207 nan 8.360 nan 0.000 0.466 158 N N 0.520 119.185 118.700 -0.060 0.000 2.380 158 N HA 0.307 5.047 4.740 -0.001 0.000 0.255 158 N C -0.537 174.899 175.510 -0.122 0.000 1.158 158 N CA -0.004 52.968 53.050 -0.130 0.000 0.878 158 N CB 0.752 39.105 38.487 -0.223 0.000 1.138 158 N HN 0.221 nan 8.380 nan 0.000 0.509 159 I N 0.602 121.159 120.570 -0.022 0.000 2.433 159 I HA 0.332 4.502 4.170 -0.001 0.000 0.292 159 I C -0.473 175.719 176.117 0.125 0.000 1.001 159 I CA -0.918 60.392 61.300 0.017 0.000 1.119 159 I CB 2.449 40.393 38.000 -0.094 0.000 1.289 159 I HN -0.348 nan 8.210 nan 0.000 0.438 160 V N 7.173 127.160 119.914 0.121 0.000 2.409 160 V HA 0.421 4.541 4.120 -0.001 0.000 0.291 160 V C 0.093 176.226 176.094 0.065 0.000 1.020 160 V CA -0.501 61.799 62.300 -0.000 0.000 0.848 160 V CB 1.821 33.432 31.823 -0.353 0.000 0.990 160 V HN 0.469 nan 8.190 nan 0.000 0.430 161 I N 4.242 124.875 120.570 0.104 0.000 2.395 161 I HA 0.565 4.735 4.170 -0.001 0.000 0.289 161 I C 0.569 176.729 176.117 0.071 0.000 1.023 161 I CA -0.068 61.332 61.300 0.167 0.000 1.350 161 I CB 1.416 39.526 38.000 0.184 0.000 1.409 161 I HN 0.674 nan 8.210 nan 0.000 0.507 162 A N 6.877 129.746 122.820 0.081 0.000 2.285 162 A HA 0.367 4.687 4.320 -0.001 0.000 0.310 162 A C -1.038 176.579 177.584 0.056 0.000 1.266 162 A CA -0.393 51.669 52.037 0.042 0.000 0.832 162 A CB 0.313 19.318 19.000 0.008 0.000 1.163 162 A HN 0.599 nan 8.150 nan 0.000 0.499 163 Y N 2.014 122.296 120.300 -0.030 0.000 2.404 163 Y HA 0.477 5.027 4.550 -0.001 0.000 0.344 163 Y C 0.097 175.957 175.900 -0.066 0.000 0.995 163 Y CA -0.417 57.682 58.100 -0.002 0.000 1.201 163 Y CB 0.710 39.227 38.460 0.096 0.000 1.151 163 Y HN 0.684 nan 8.280 nan 0.000 0.517 164 E N 9.125 128.926 120.200 -0.666 0.000 2.402 164 E HA 0.364 4.714 4.350 -0.001 0.000 0.244 164 E C -2.873 173.241 176.600 -0.809 0.000 0.945 164 E CA -2.649 53.289 56.400 -0.770 0.000 0.774 164 E CB 1.085 30.480 29.700 -0.507 0.000 1.296 164 E HN 0.425 nan 8.360 nan 0.000 0.414 165 P HA -0.074 nan 4.420 nan 0.000 0.263 165 P C 0.908 177.736 177.300 -0.787 0.000 1.195 165 P CA -0.031 62.484 63.100 -0.974 0.000 0.762 165 P CB 1.038 31.791 31.700 -1.579 0.000 0.799 166 V N 4.329 123.979 119.914 -0.440 0.000 2.380 166 V HA -0.221 3.899 4.120 -0.001 0.000 0.251 166 V C 1.910 177.905 176.094 -0.164 0.000 1.063 166 V CA 1.799 63.959 62.300 -0.233 0.000 1.055 166 V CB -1.339 30.407 31.823 -0.128 0.000 0.657 166 V HN 0.751 nan 8.190 nan 0.000 0.455 167 W N 0.524 121.796 121.300 -0.046 0.000 2.611 167 W HA 0.149 4.808 4.660 -0.000 0.000 0.251 167 W C 1.829 178.345 176.519 -0.005 0.000 1.265 167 W CA 0.795 58.126 57.345 -0.023 0.000 1.295 167 W CB -0.737 28.717 29.460 -0.010 0.000 1.129 167 W HN 0.322 nan 8.180 nan 0.000 0.630 168 A N 0.886 123.521 122.820 -0.309 0.000 2.267 168 A HA 0.249 4.569 4.320 -0.001 0.000 0.213 168 A C 0.841 178.353 177.584 -0.121 0.000 1.192 168 A CA -0.251 51.671 52.037 -0.191 0.000 0.851 168 A CB -0.479 18.246 19.000 -0.457 0.000 0.881 168 A HN 0.177 nan 8.150 nan 0.000 0.494 169 I N 0.837 121.325 120.570 -0.136 0.000 2.421 169 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 169 I C 1.504 177.619 176.117 -0.003 0.000 1.089 169 I CA 0.756 62.011 61.300 -0.074 0.000 1.354 169 I CB 0.232 38.191 38.000 -0.069 0.000 1.413 169 I HN 0.402 nan 8.210 nan 0.000 0.513 170 G N 4.345 113.150 108.800 0.009 0.000 2.180 170 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.263 170 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.263 170 G C 0.796 175.715 174.900 0.032 0.000 0.989 170 G CA 0.916 46.030 45.100 0.024 0.000 0.692 170 G HN 0.728 nan 8.290 nan 0.000 0.526 171 T N -3.643 110.937 114.554 0.043 0.000 3.001 171 T HA 0.456 4.806 4.350 -0.001 0.000 0.251 171 T C 2.389 177.127 174.700 0.064 0.000 1.040 171 T CA 1.546 63.682 62.100 0.060 0.000 0.985 171 T CB 0.565 69.488 68.868 0.092 0.000 1.011 171 T HN 2.072 nan 8.240 nan 0.000 0.509 172 G N 1.939 110.776 108.800 0.062 0.000 2.205 172 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.261 172 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.261 172 G C 0.239 175.196 174.900 0.095 0.000 0.980 172 G CA 0.304 45.441 45.100 0.061 0.000 0.632 172 G HN 0.727 nan 8.290 nan 0.000 0.533 173 K N 2.261 122.745 120.400 0.139 0.000 2.480 173 K HA 0.374 4.694 4.320 -0.001 0.000 0.241 173 K C 0.393 177.174 176.600 0.302 0.000 1.261 173 K CA 0.168 56.590 56.287 0.225 0.000 1.193 173 K CB -0.564 32.115 32.500 0.299 0.000 1.598 173 K HN 0.265 nan 8.250 nan 0.000 0.278 174 T N 1.458 116.137 114.554 0.207 0.000 2.940 174 T HA 0.119 4.468 4.350 -0.001 0.000 0.309 174 T C 0.347 175.202 174.700 0.259 0.000 1.056 174 T CA -0.388 61.836 62.100 0.207 0.000 1.137 174 T CB 1.188 70.133 68.868 0.128 0.000 0.976 174 T HN 0.518 nan 8.240 nan 0.000 0.547 175 A N 3.128 126.072 122.820 0.208 0.000 2.407 175 A HA 0.510 4.830 4.320 -0.001 0.000 0.248 175 A C 0.929 178.518 177.584 0.009 0.000 1.082 175 A CA -0.680 51.485 52.037 0.213 0.000 0.785 175 A CB 0.004 19.049 19.000 0.074 0.000 1.020 175 A HN 0.962 nan 8.150 nan 0.000 0.489 176 S N 1.332 117.068 115.700 0.061 0.000 2.614 176 S HA 0.402 4.872 4.470 -0.001 0.000 0.265 176 S C 1.377 175.935 174.600 -0.070 0.000 1.303 176 S CA -0.120 58.078 58.200 -0.003 0.000 1.000 176 S CB 0.959 64.173 63.200 0.023 0.000 0.935 176 S HN 1.372 nan 8.310 nan 0.000 0.551 177 G N 0.216 108.975 108.800 -0.069 0.000 2.442 177 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 177 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 177 G C 1.202 176.066 174.900 -0.060 0.000 1.141 177 G CA 0.981 46.031 45.100 -0.083 0.000 0.763 177 G HN 0.908 nan 8.290 nan 0.000 0.554 178 E N 0.097 120.283 120.200 -0.023 0.000 2.031 178 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 178 E C 2.544 179.153 176.600 0.015 0.000 0.994 178 E CA 1.179 57.578 56.400 -0.001 0.000 0.800 178 E CB -0.167 29.538 29.700 0.009 0.000 0.752 178 E HN 0.579 nan 8.360 nan 0.000 0.447 179 Q N -0.080 119.742 119.800 0.037 0.000 2.096 179 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 179 Q C 2.179 178.241 176.000 0.103 0.000 0.982 179 Q CA 1.516 57.377 55.803 0.096 0.000 0.850 179 Q CB -0.180 28.666 28.738 0.179 0.000 0.901 179 Q HN 0.348 nan 8.270 nan 0.000 0.422 180 A N 0.723 123.553 122.820 0.017 0.000 1.873 180 A HA -0.259 4.060 4.320 -0.001 0.000 0.215 180 A C 2.055 179.595 177.584 -0.073 0.000 1.186 180 A CA 1.633 53.661 52.037 -0.015 0.000 0.616 180 A CB -0.608 18.195 19.000 -0.328 0.000 0.823 180 A HN 0.283 nan 8.150 nan 0.000 0.442 181 Q N 0.871 120.613 119.800 -0.097 0.000 2.096 181 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 181 Q C 1.876 177.911 176.000 0.057 0.000 0.982 181 Q CA 2.610 58.386 55.803 -0.047 0.000 0.850 181 Q CB -0.503 28.220 28.738 -0.024 0.000 0.901 181 Q HN 0.848 nan 8.270 nan 0.000 0.422 182 E N -1.253 118.985 120.200 0.063 0.000 2.106 182 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 182 E C 1.871 178.549 176.600 0.131 0.000 0.984 182 E CA 1.490 57.946 56.400 0.093 0.000 0.806 182 E CB -0.399 29.343 29.700 0.071 0.000 0.750 182 E HN 0.225 nan 8.360 nan 0.000 0.458 183 V N 1.712 121.680 119.914 0.090 0.000 2.358 183 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 183 V C 2.297 178.496 176.094 0.176 0.000 1.047 183 V CA 2.048 64.352 62.300 0.006 0.000 1.035 183 V CB -0.834 30.740 31.823 -0.416 0.000 0.658 183 V HN 0.419 nan 8.190 nan 0.000 0.452 184 H N -0.064 119.030 119.070 0.040 0.000 2.387 184 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 184 H C 2.388 177.777 175.328 0.101 0.000 1.090 184 H CA 1.589 57.691 56.048 0.090 0.000 1.332 184 H CB 0.247 30.072 29.762 0.105 0.000 1.386 184 H HN 0.558 nan 8.280 nan 0.000 0.516 185 E N 0.179 120.519 120.200 0.233 0.000 2.106 185 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 185 E C 1.991 178.682 176.600 0.153 0.000 0.984 185 E CA 0.765 57.258 56.400 0.155 0.000 0.806 185 E CB -0.160 29.618 29.700 0.129 0.000 0.750 185 E HN 0.494 nan 8.360 nan 0.000 0.458 186 W N 1.599 122.923 121.300 0.039 0.000 2.358 186 W HA -0.151 4.508 4.660 -0.001 0.000 0.303 186 W C 1.782 178.336 176.519 0.059 0.000 1.208 186 W CA 1.341 58.713 57.345 0.045 0.000 1.274 186 W CB -0.143 29.331 29.460 0.024 0.000 1.138 186 W HN -0.077 nan 8.180 nan 0.000 0.515 187 I N 0.629 121.330 120.570 0.219 0.000 2.208 187 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 187 I C 2.569 178.614 176.117 -0.121 0.000 1.097 187 I CA 1.580 62.876 61.300 -0.005 0.000 1.363 187 I CB -0.653 37.385 38.000 0.064 0.000 1.051 187 I HN -0.024 nan 8.210 nan 0.000 0.413 188 R N 0.608 121.070 120.500 -0.065 0.000 2.092 188 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 188 R C 2.458 178.670 176.300 -0.147 0.000 1.119 188 R CA 1.309 57.355 56.100 -0.090 0.000 0.970 188 R CB -0.380 29.900 30.300 -0.033 0.000 0.864 188 R HN 0.367 nan 8.270 nan 0.000 0.440 189 A N 0.889 123.603 122.820 -0.176 0.000 1.902 189 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 189 A C 1.939 179.348 177.584 -0.292 0.000 1.181 189 A CA 1.110 53.018 52.037 -0.214 0.000 0.623 189 A CB -0.627 18.243 19.000 -0.217 0.000 0.818 189 A HN 0.390 nan 8.150 nan 0.000 0.443 190 F N 0.651 120.232 119.950 -0.615 0.000 2.095 190 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 190 F C 1.897 177.438 175.800 -0.432 0.000 1.104 190 F CA 1.915 59.551 58.000 -0.607 0.000 1.232 190 F CB -0.253 38.217 39.000 -0.884 0.000 0.987 190 F HN 0.143 nan 8.300 nan 0.000 0.475 191 L N 0.395 121.475 121.223 -0.238 0.000 2.083 191 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 191 L C 2.587 179.222 176.870 -0.392 0.000 1.083 191 L CA 1.798 56.395 54.840 -0.406 0.000 0.752 191 L CB -0.779 41.049 42.059 -0.384 0.000 0.899 191 L HN 0.176 nan 8.230 nan 0.000 0.433 192 K N -0.109 120.118 120.400 -0.289 0.000 2.057 192 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 192 K C 2.014 178.471 176.600 -0.239 0.000 1.049 192 K CA 1.310 57.462 56.287 -0.226 0.000 0.931 192 K CB 0.176 32.578 32.500 -0.164 0.000 0.714 192 K HN 0.203 nan 8.250 nan 0.000 0.440 193 E N 0.499 120.527 120.200 -0.286 0.000 2.086 193 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 193 E C 1.906 178.315 176.600 -0.319 0.000 0.975 193 E CA 0.820 57.062 56.400 -0.263 0.000 0.813 193 E CB 0.098 29.655 29.700 -0.239 0.000 0.768 193 E HN 0.209 nan 8.360 nan 0.000 0.457 194 K N 0.493 120.586 120.400 -0.512 0.000 2.167 194 K HA 0.038 4.357 4.320 -0.001 0.000 0.203 194 K C 2.014 178.400 176.600 -0.358 0.000 1.052 194 K CA 0.510 56.479 56.287 -0.530 0.000 0.956 194 K CB 0.270 32.168 32.500 -1.002 0.000 0.735 194 K HN 0.017 nan 8.250 nan 0.000 0.451 195 V N -0.610 119.083 119.914 -0.368 0.000 3.669 195 V HA 0.134 4.254 4.120 -0.001 0.000 0.203 195 V C 0.423 176.396 176.094 -0.201 0.000 1.149 195 V CA 0.470 62.608 62.300 -0.270 0.000 1.346 195 V CB 0.555 32.132 31.823 -0.410 0.000 1.510 195 V HN 0.322 nan 8.190 nan 0.000 0.506 196 S N -1.562 114.009 115.700 -0.216 0.000 2.578 196 S HA 0.414 4.884 4.470 -0.001 0.000 0.272 196 S C -2.847 171.665 174.600 -0.147 0.000 1.145 196 S CA -0.591 57.519 58.200 -0.150 0.000 0.835 196 S CB 1.214 64.352 63.200 -0.103 0.000 1.104 196 S HN 0.073 nan 8.310 nan 0.000 0.458 197 P HA 0.038 nan 4.420 nan 0.000 0.217 197 P C 1.673 178.925 177.300 -0.081 0.000 1.150 197 P CA 2.130 65.174 63.100 -0.093 0.000 0.832 197 P CB -0.170 31.488 31.700 -0.070 0.000 0.787 198 A N -0.584 122.195 122.820 -0.069 0.000 1.908 198 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 198 A C 2.317 179.867 177.584 -0.057 0.000 1.181 198 A CA 1.929 53.936 52.037 -0.051 0.000 0.627 198 A CB -1.721 17.256 19.000 -0.038 0.000 0.818 198 A HN 0.038 nan 8.150 nan 0.000 0.445 199 V N -0.247 119.613 119.914 -0.089 0.000 2.427 199 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 199 V C 3.035 179.046 176.094 -0.138 0.000 1.051 199 V CA 1.751 63.985 62.300 -0.111 0.000 1.048 199 V CB -1.199 30.500 31.823 -0.205 0.000 0.666 199 V HN 0.618 nan 8.190 nan 0.000 0.456 200 A N -0.047 122.676 122.820 -0.161 0.000 1.908 200 A HA -0.311 4.009 4.320 -0.001 0.000 0.218 200 A C 2.005 179.545 177.584 -0.074 0.000 1.181 200 A CA 2.359 54.310 52.037 -0.143 0.000 0.627 200 A CB -0.601 18.315 19.000 -0.141 0.000 0.818 200 A HN 0.585 nan 8.150 nan 0.000 0.445 201 D N -1.670 118.699 120.400 -0.053 0.000 2.348 201 D HA 0.308 4.947 4.640 -0.001 0.000 0.211 201 D C 1.592 177.889 176.300 -0.006 0.000 0.998 201 D CA 0.833 54.820 54.000 -0.022 0.000 0.873 201 D CB 0.042 40.830 40.800 -0.021 0.000 0.925 201 D HN 0.347 nan 8.370 nan 0.000 0.524 202 A N -0.881 121.935 122.820 -0.008 0.000 2.085 202 A HA 0.180 4.499 4.320 -0.001 0.000 0.208 202 A C 1.125 178.732 177.584 0.038 0.000 1.191 202 A CA 0.063 52.109 52.037 0.015 0.000 0.799 202 A CB 0.048 19.058 19.000 0.016 0.000 0.877 202 A HN 0.139 nan 8.150 nan 0.000 0.473 203 T N 2.107 116.681 114.554 0.032 0.000 2.799 203 T HA 0.331 4.681 4.350 -0.001 0.000 0.296 203 T C 0.110 174.848 174.700 0.063 0.000 0.947 203 T CA -0.041 62.098 62.100 0.066 0.000 1.141 203 T CB 0.330 69.231 68.868 0.055 0.000 0.891 203 T HN 0.273 nan 8.240 nan 0.000 0.533 204 R N 2.719 123.264 120.500 0.074 0.000 2.491 204 R HA 0.394 4.733 4.340 -0.001 0.000 0.283 204 R C -0.133 176.191 176.300 0.040 0.000 1.072 204 R CA 0.096 56.236 56.100 0.067 0.000 1.048 204 R CB 0.147 30.477 30.300 0.051 0.000 0.983 204 R HN 0.600 nan 8.270 nan 0.000 0.450 205 I N 5.554 126.159 120.570 0.058 0.000 2.439 205 I HA 0.324 4.494 4.170 -0.001 0.000 0.283 205 I C -0.141 176.036 176.117 0.100 0.000 1.023 205 I CA -0.692 60.602 61.300 -0.009 0.000 1.100 205 I CB 0.993 38.913 38.000 -0.133 0.000 1.238 205 I HN 0.524 nan 8.210 nan 0.000 0.445 206 I N 2.765 123.398 120.570 0.104 0.000 2.607 206 I HA 0.530 4.700 4.170 -0.001 0.000 0.305 206 I C -1.115 175.225 176.117 0.371 0.000 0.995 206 I CA -0.840 60.595 61.300 0.225 0.000 1.148 206 I CB 1.726 39.816 38.000 0.151 0.000 1.323 206 I HN 0.450 nan 8.210 nan 0.000 0.461 207 Y N 3.167 123.687 120.300 0.366 0.000 2.361 207 Y HA 0.781 5.331 4.550 -0.000 0.000 0.332 207 Y C -0.056 176.020 175.900 0.294 0.000 1.101 207 Y CA -0.428 57.907 58.100 0.392 0.000 1.137 207 Y CB 1.657 40.337 38.460 0.368 0.000 1.207 207 Y HN 0.845 nan 8.280 nan 0.000 0.463 208 G N 1.377 109.555 108.800 -1.037 0.000 2.612 208 G HA2 0.550 4.509 3.960 -0.001 0.000 0.298 208 G HA3 0.550 4.509 3.960 -0.001 0.000 0.298 208 G C -0.736 173.515 174.900 -1.081 0.000 1.336 208 G CA -0.711 43.935 45.100 -0.755 0.000 0.953 208 G HN 1.443 nan 8.290 nan 0.000 0.482 209 G N -0.385 108.099 108.800 -0.527 0.000 2.421 209 G HA2 0.387 4.347 3.960 -0.001 0.000 0.360 209 G HA3 0.387 4.347 3.960 -0.001 0.000 0.360 209 G C 0.295 175.156 174.900 -0.066 0.000 1.219 209 G CA 0.212 45.117 45.100 -0.326 0.000 1.257 209 G HN 1.868 nan 8.290 nan 0.000 0.609 210 S N -1.953 113.732 115.700 -0.025 0.000 3.749 210 S HA -0.204 4.266 4.470 -0.001 0.000 0.348 210 S C 0.808 175.437 174.600 0.049 0.000 1.045 210 S CA 0.716 58.934 58.200 0.029 0.000 1.051 210 S CB -1.235 61.997 63.200 0.054 0.000 0.898 210 S HN 1.732 nan 8.310 nan 0.000 0.472 211 V N 2.248 122.176 119.914 0.024 0.000 2.530 211 V HA 0.598 4.718 4.120 -0.001 0.000 0.282 211 V C 0.972 177.023 176.094 -0.072 0.000 1.048 211 V CA 0.523 62.796 62.300 -0.045 0.000 0.997 211 V CB 1.456 33.206 31.823 -0.122 0.000 0.987 211 V HN 0.702 nan 8.190 nan 0.000 0.477 212 T N 1.639 116.129 114.554 -0.107 0.000 2.864 212 T HA 0.666 5.016 4.350 -0.001 0.000 0.289 212 T C 0.994 175.623 174.700 -0.118 0.000 1.082 212 T CA -0.077 61.975 62.100 -0.079 0.000 1.009 212 T CB 1.950 70.790 68.868 -0.047 0.000 1.234 212 T HN 0.613 nan 8.240 nan 0.000 0.526 213 A N 0.190 122.959 122.820 -0.085 0.000 2.019 213 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 213 A C 1.701 179.233 177.584 -0.087 0.000 1.164 213 A CA 1.646 53.628 52.037 -0.092 0.000 0.644 213 A CB -0.987 17.969 19.000 -0.073 0.000 0.805 213 A HN 0.833 nan 8.150 nan 0.000 0.449 214 D N -0.419 119.937 120.400 -0.073 0.000 2.289 214 D HA -0.067 4.572 4.640 -0.001 0.000 0.207 214 D C 1.226 177.487 176.300 -0.065 0.000 0.966 214 D CA 1.292 55.257 54.000 -0.059 0.000 0.868 214 D CB -0.162 40.613 40.800 -0.042 0.000 0.943 214 D HN 0.758 nan 8.370 nan 0.000 0.514 215 N N -0.311 118.334 118.700 -0.092 0.000 2.197 215 N HA 0.174 4.914 4.740 -0.001 0.000 0.201 215 N C 1.397 176.817 175.510 -0.150 0.000 1.148 215 N CA 0.438 53.432 53.050 -0.094 0.000 0.883 215 N CB -0.166 38.278 38.487 -0.072 0.000 1.012 215 N HN -0.048 nan 8.380 nan 0.000 0.507 216 A N 1.163 123.838 122.820 -0.242 0.000 1.873 216 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 216 A C 2.431 179.973 177.584 -0.071 0.000 1.193 216 A CA 2.262 54.066 52.037 -0.388 0.000 0.629 216 A CB -1.314 17.450 19.000 -0.393 0.000 0.826 216 A HN 0.437 nan 8.150 nan 0.000 0.447 217 A N -0.561 122.233 122.820 -0.042 0.000 1.883 217 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 217 A C 1.990 179.585 177.584 0.019 0.000 1.186 217 A CA 2.293 54.332 52.037 0.004 0.000 0.624 217 A CB -0.556 18.435 19.000 -0.015 0.000 0.822 217 A HN 0.573 nan 8.150 nan 0.000 0.444 218 E N 0.146 120.345 120.200 -0.003 0.000 2.051 218 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 218 E C 1.837 178.449 176.600 0.021 0.000 0.991 218 E CA 1.412 57.813 56.400 0.000 0.000 0.799 218 E CB -0.394 29.296 29.700 -0.016 0.000 0.748 218 E HN 0.598 nan 8.360 nan 0.000 0.449 219 L N -0.652 120.600 121.223 0.048 0.000 2.093 219 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 219 L C 2.399 179.361 176.870 0.153 0.000 1.085 219 L CA 1.063 55.965 54.840 0.105 0.000 0.755 219 L CB -0.589 41.594 42.059 0.207 0.000 0.904 219 L HN 0.299 nan 8.230 nan 0.000 0.435 220 G N -0.271 108.666 108.800 0.228 0.000 2.586 220 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 220 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 220 G C 1.548 176.442 174.900 -0.009 0.000 1.128 220 G CA 0.202 45.349 45.100 0.078 0.000 0.774 220 G HN 0.186 nan 8.290 nan 0.000 0.543 221 K N 0.487 120.897 120.400 0.016 0.000 2.211 221 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 221 K C 0.635 177.241 176.600 0.009 0.000 1.050 221 K CA 0.450 56.743 56.287 0.009 0.000 0.945 221 K CB 0.002 32.508 32.500 0.010 0.000 0.732 221 K HN 0.145 nan 8.250 nan 0.000 0.451 222 K N 2.417 122.817 120.400 -0.001 0.000 2.349 222 K HA 0.065 4.385 4.320 -0.001 0.000 0.288 222 K C -1.645 174.964 176.600 0.014 0.000 1.058 222 K CA -1.858 54.427 56.287 -0.004 0.000 0.953 222 K CB 0.631 33.108 32.500 -0.038 0.000 0.997 222 K HN -0.076 nan 8.250 nan 0.000 0.477 223 P HA -0.144 nan 4.420 nan 0.000 0.219 223 P C -0.075 177.281 177.300 0.094 0.000 1.146 223 P CA 1.242 64.386 63.100 0.075 0.000 0.808 223 P CB 0.394 32.133 31.700 0.066 0.000 0.779 224 D N -0.620 119.829 120.400 0.082 0.000 2.349 224 D HA 0.113 4.752 4.640 -0.001 0.000 0.215 224 D C 0.654 177.086 176.300 0.220 0.000 1.016 224 D CA 0.328 54.413 54.000 0.141 0.000 0.870 224 D CB -0.169 40.723 40.800 0.154 0.000 0.917 224 D HN 0.246 nan 8.370 nan 0.000 0.524 225 I N 1.429 122.046 120.570 0.078 0.000 2.291 225 I HA 0.090 4.260 4.170 -0.001 0.000 0.290 225 I C 0.211 176.340 176.117 0.019 0.000 1.050 225 I CA -0.265 61.057 61.300 0.036 0.000 1.245 225 I CB 1.326 39.234 38.000 -0.154 0.000 1.405 225 I HN -0.155 nan 8.210 nan 0.000 0.478 226 D N 5.415 125.884 120.400 0.115 0.000 2.328 226 D HA 0.235 4.874 4.640 -0.001 0.000 0.226 226 D C 0.897 177.209 176.300 0.021 0.000 1.066 226 D CA 0.392 54.487 54.000 0.160 0.000 0.861 226 D CB 0.978 41.914 40.800 0.227 0.000 0.912 226 D HN 0.803 nan 8.370 nan 0.000 0.521 227 G N -0.279 108.324 108.800 -0.328 0.000 2.350 227 G HA2 0.288 4.247 3.960 -0.001 0.000 0.276 227 G HA3 0.288 4.247 3.960 -0.001 0.000 0.276 227 G C -1.772 172.639 174.900 -0.815 0.000 1.313 227 G CA -1.021 43.725 45.100 -0.591 0.000 0.903 227 G HN 0.030 nan 8.290 nan 0.000 0.490 228 F N -1.101 118.979 119.950 0.216 0.000 2.643 228 F HA 0.787 5.313 4.527 -0.001 0.000 0.314 228 F C -0.557 175.369 175.800 0.209 0.000 1.096 228 F CA -0.952 57.166 58.000 0.197 0.000 0.953 228 F CB 2.163 41.254 39.000 0.152 0.000 1.345 228 F HN 0.489 nan 8.300 nan 0.000 0.468 229 L N 2.509 123.932 121.223 0.334 0.000 2.319 229 L HA 0.787 5.127 4.340 -0.001 0.000 0.281 229 L C -1.262 175.729 176.870 0.201 0.000 1.005 229 L CA -0.660 54.328 54.840 0.245 0.000 0.828 229 L CB 1.328 43.469 42.059 0.138 0.000 1.227 229 L HN 0.395 nan 8.230 nan 0.000 0.415 230 V N 5.728 125.794 119.914 0.254 0.000 2.417 230 V HA 0.693 4.813 4.120 -0.001 0.000 0.291 230 V C 0.715 176.895 176.094 0.142 0.000 1.024 230 V CA 0.098 62.528 62.300 0.216 0.000 0.861 230 V CB 0.833 32.884 31.823 0.380 0.000 0.985 230 V HN 0.883 nan 8.190 nan 0.000 0.436 231 G N 3.096 111.953 108.800 0.095 0.000 2.593 231 G HA2 0.272 4.231 3.960 -0.001 0.000 0.212 231 G HA3 0.272 4.231 3.960 -0.001 0.000 0.212 231 G C 1.420 176.351 174.900 0.052 0.000 1.934 231 G CA 0.630 45.774 45.100 0.073 0.000 0.861 231 G HN 0.888 nan 8.290 nan 0.000 0.629 232 G N 1.045 109.866 108.800 0.035 0.000 2.505 232 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.220 232 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.220 232 G C 1.924 176.830 174.900 0.009 0.000 1.145 232 G CA 1.879 46.988 45.100 0.015 0.000 0.761 232 G HN 0.850 nan 8.290 nan 0.000 0.571 233 A N 0.814 123.657 122.820 0.038 0.000 2.209 233 A HA 0.164 4.483 4.320 -0.001 0.000 0.212 233 A C 2.540 180.183 177.584 0.098 0.000 1.158 233 A CA 1.899 53.971 52.037 0.058 0.000 0.742 233 A CB -0.419 18.627 19.000 0.076 0.000 0.790 233 A HN 0.738 nan 8.150 nan 0.000 0.472 234 S N -0.486 115.227 115.700 0.021 0.000 2.522 234 S HA 0.083 4.552 4.470 -0.001 0.000 0.227 234 S C 1.372 175.845 174.600 -0.212 0.000 0.986 234 S CA 0.689 58.737 58.200 -0.254 0.000 0.929 234 S CB -0.465 62.543 63.200 -0.320 0.000 0.769 234 S HN 0.475 nan 8.310 nan 0.000 0.529 235 L N -0.122 121.016 121.223 -0.141 0.000 2.592 235 L HA 0.326 4.665 4.340 -0.001 0.000 0.227 235 L C 0.466 177.324 176.870 -0.019 0.000 1.127 235 L CA 0.170 54.887 54.840 -0.206 0.000 0.884 235 L CB -0.122 41.818 42.059 -0.199 0.000 1.065 235 L HN 0.099 nan 8.230 nan 0.000 0.457 236 K N -0.693 119.709 120.400 0.003 0.000 2.395 236 K HA 0.389 4.708 4.320 -0.001 0.000 0.245 236 K C -1.980 174.305 176.600 -0.525 0.000 1.017 236 K CA -2.220 53.992 56.287 -0.125 0.000 0.852 236 K CB 0.919 33.355 32.500 -0.107 0.000 1.311 236 K HN -0.462 nan 8.250 nan 0.000 0.452 237 P HA -0.134 nan 4.420 nan 0.000 0.221 237 P C 0.235 177.243 177.300 -0.486 0.000 1.145 237 P CA 1.244 63.712 63.100 -1.053 0.000 0.795 237 P CB 0.313 31.674 31.700 -0.566 0.000 0.775 238 D N -2.017 118.226 120.400 -0.262 0.000 2.265 238 D HA -0.163 4.476 4.640 -0.001 0.000 0.208 238 D C 1.422 177.698 176.300 -0.041 0.000 0.977 238 D CA 0.670 54.596 54.000 -0.123 0.000 0.871 238 D CB -0.781 39.974 40.800 -0.075 0.000 0.925 238 D HN 0.117 nan 8.370 nan 0.000 0.485 239 F N 0.822 120.677 119.950 -0.159 0.000 2.161 239 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 239 F C 2.042 177.842 175.800 -0.002 0.000 1.089 239 F CA 0.915 58.902 58.000 -0.023 0.000 1.282 239 F CB -0.295 38.772 39.000 0.111 0.000 1.010 239 F HN -0.166 nan 8.300 nan 0.000 0.485 240 V N 0.491 120.367 119.914 -0.063 0.000 2.427 240 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 240 V C 2.345 178.357 176.094 -0.136 0.000 1.051 240 V CA 2.080 64.317 62.300 -0.105 0.000 1.048 240 V CB -0.658 31.154 31.823 -0.018 0.000 0.666 240 V HN 0.266 nan 8.190 nan 0.000 0.456 241 K N -0.223 120.106 120.400 -0.119 0.000 2.148 241 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 241 K C 2.008 178.541 176.600 -0.112 0.000 1.050 241 K CA 1.330 57.558 56.287 -0.099 0.000 0.942 241 K CB -0.221 32.226 32.500 -0.087 0.000 0.724 241 K HN 0.421 nan 8.250 nan 0.000 0.446 242 I N 0.856 121.334 120.570 -0.152 0.000 2.286 242 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 242 I C 2.184 178.219 176.117 -0.137 0.000 1.104 242 I CA 1.125 62.329 61.300 -0.159 0.000 1.397 242 I CB -0.202 37.693 38.000 -0.175 0.000 1.072 242 I HN 0.095 nan 8.210 nan 0.000 0.417 243 I N 0.934 121.353 120.570 -0.252 0.000 2.226 243 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 243 I C 2.175 178.238 176.117 -0.089 0.000 1.100 243 I CA 1.248 62.426 61.300 -0.202 0.000 1.374 243 I CB -0.550 37.278 38.000 -0.286 0.000 1.057 243 I HN 0.299 nan 8.210 nan 0.000 0.413 244 N N 1.327 119.978 118.700 -0.082 0.000 2.166 244 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 244 N C 1.890 177.384 175.510 -0.027 0.000 1.019 244 N CA 1.623 54.649 53.050 -0.040 0.000 0.856 244 N CB -0.435 38.029 38.487 -0.038 0.000 0.993 244 N HN 0.360 nan 8.380 nan 0.000 0.426 245 A N 0.884 123.684 122.820 -0.033 0.000 1.972 245 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 245 A C 2.300 179.876 177.584 -0.013 0.000 1.169 245 A CA 1.492 53.518 52.037 -0.017 0.000 0.635 245 A CB -0.308 18.678 19.000 -0.024 0.000 0.810 245 A HN 0.196 nan 8.150 nan 0.000 0.446 246 R N 1.157 121.649 120.500 -0.012 0.000 2.127 246 R HA 0.015 4.355 4.340 -0.001 0.000 0.217 246 R C 1.330 177.525 176.300 -0.175 0.000 1.074 246 R CA 1.095 57.112 56.100 -0.139 0.000 0.991 246 R CB -0.690 29.555 30.300 -0.093 0.000 0.895 246 R HN 0.513 nan 8.270 nan 0.000 0.450 247 S N -0.342 115.356 115.700 -0.003 0.000 2.572 247 S HA 0.026 4.496 4.470 -0.001 0.000 0.267 247 S C -0.059 174.628 174.600 0.145 0.000 1.361 247 S CA -0.249 58.022 58.200 0.118 0.000 1.009 247 S CB 0.555 63.799 63.200 0.074 0.000 0.888 247 S HN 0.255 nan 8.310 nan 0.000 0.553 248 T N 2.762 117.442 114.554 0.209 0.000 2.902 248 T HA 0.445 4.794 4.350 -0.001 0.000 0.301 248 T C 0.894 175.651 174.700 0.095 0.000 1.012 248 T CA 0.300 62.505 62.100 0.174 0.000 1.151 248 T CB 0.033 68.982 68.868 0.135 0.000 0.946 248 T HN 0.960 nan 8.240 nan 0.000 0.542 249 A N 0.000 122.867 122.820 0.078 0.000 2.254 249 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 249 A CA 0.000 52.066 52.037 0.048 0.000 0.836 249 A CB 0.000 19.024 19.000 0.041 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486