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 1ssg_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGYSLTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH 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 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 P HA 0.211 nan 4.420 nan 0.000 0.260 3 P C -0.802 176.545 177.300 0.079 0.000 1.172 3 P CA 0.198 63.334 63.100 0.060 0.000 0.760 3 P CB 0.022 31.758 31.700 0.059 0.000 0.773 4 R N 2.477 123.028 120.500 0.085 0.000 2.458 4 R HA 0.060 4.400 4.340 -0.000 0.000 0.303 4 R C 0.813 177.198 176.300 0.142 0.000 1.013 4 R CA -0.022 56.141 56.100 0.105 0.000 1.026 4 R CB 0.276 30.634 30.300 0.096 0.000 0.948 4 R HN 0.469 nan 8.270 nan 0.000 0.417 5 K N 4.074 124.569 120.400 0.158 0.000 2.412 5 K HA 0.005 4.324 4.320 -0.000 0.000 0.281 5 K C -0.471 176.286 176.600 0.262 0.000 1.027 5 K CA -0.188 56.218 56.287 0.198 0.000 0.989 5 K CB 0.428 33.037 32.500 0.183 0.000 0.935 5 K HN 0.396 nan 8.250 nan 0.000 0.475 6 F N 4.995 125.003 119.950 0.097 0.000 2.578 6 F HA 0.057 4.584 4.527 -0.000 0.000 0.381 6 F C -0.520 175.358 175.800 0.130 0.000 1.069 6 F CA -0.074 57.977 58.000 0.086 0.000 1.231 6 F CB 0.297 39.325 39.000 0.046 0.000 1.086 6 F HN 0.465 nan 8.300 nan 0.000 0.564 7 F N 6.960 126.662 119.950 -0.413 0.000 2.477 7 F HA 0.596 5.122 4.527 -0.000 0.000 0.335 7 F C -1.698 173.816 175.800 -0.476 0.000 1.130 7 F CA -0.830 56.975 58.000 -0.325 0.000 0.948 7 F CB 1.245 40.123 39.000 -0.203 0.000 1.154 7 F HN 0.074 nan 8.300 nan 0.000 0.439 8 V N 5.723 125.274 119.914 -0.605 0.000 2.409 8 V HA 0.629 4.749 4.120 -0.000 0.000 0.290 8 V C 0.139 176.015 176.094 -0.363 0.000 1.017 8 V CA -0.644 61.465 62.300 -0.319 0.000 0.841 8 V CB 1.347 33.032 31.823 -0.231 0.000 1.003 8 V HN 0.969 nan 8.190 nan 0.000 0.426 9 G N 2.718 111.454 108.800 -0.107 0.000 2.356 9 G HA2 0.599 4.559 3.960 -0.000 0.000 0.322 9 G HA3 0.599 4.559 3.960 -0.000 0.000 0.322 9 G C 0.008 174.979 174.900 0.118 0.000 1.125 9 G CA -0.466 44.599 45.100 -0.058 0.000 0.885 9 G HN 0.951 nan 8.290 nan 0.000 0.467 10 G N 0.688 109.503 108.800 0.025 0.000 2.415 10 G HA2 0.373 4.333 3.960 -0.000 0.000 0.317 10 G HA3 0.373 4.333 3.960 -0.000 0.000 0.317 10 G C -0.432 174.298 174.900 -0.283 0.000 1.152 10 G CA -0.607 44.359 45.100 -0.223 0.000 0.956 10 G HN 0.567 nan 8.290 nan 0.000 0.458 11 N N 2.591 121.208 118.700 -0.138 0.000 2.500 11 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 11 N C 0.732 176.240 175.510 -0.002 0.000 1.022 11 N CA -1.092 51.874 53.050 -0.139 0.000 0.935 11 N CB 0.416 38.860 38.487 -0.071 0.000 1.147 11 N HN 0.493 nan 8.380 nan 0.000 0.512 12 W N 3.674 124.899 121.300 -0.125 0.000 2.525 12 W HA 0.075 4.735 4.660 -0.000 0.000 0.259 12 W C 0.982 177.452 176.519 -0.081 0.000 1.253 12 W CA -0.179 57.098 57.345 -0.113 0.000 1.262 12 W CB -0.645 28.762 29.460 -0.087 0.000 1.122 12 W HN 0.510 nan 8.180 nan 0.000 0.607 13 K N -1.197 119.262 120.400 0.098 0.000 1.792 13 K HA -0.331 3.989 4.320 -0.000 0.000 0.412 13 K C 0.293 176.939 176.600 0.078 0.000 1.788 13 K CA 1.190 57.489 56.287 0.019 0.000 0.707 13 K CB -1.670 30.827 32.500 -0.005 0.000 1.113 13 K HN 0.068 nan 8.250 nan 0.000 0.728 14 M N 2.682 122.318 119.600 0.061 0.000 3.396 14 M HA 0.122 4.602 4.480 -0.000 0.000 0.255 14 M C -0.978 175.371 176.300 0.083 0.000 1.398 14 M CA 0.095 55.441 55.300 0.077 0.000 1.554 14 M CB -0.306 32.329 32.600 0.058 0.000 1.070 14 M HN 0.297 nan 8.290 nan 0.000 0.587 15 N N 1.522 120.288 118.700 0.110 0.000 2.277 15 N HA 0.699 5.439 4.740 -0.000 0.000 0.286 15 N C -0.677 174.850 175.510 0.028 0.000 1.140 15 N CA 0.232 53.315 53.050 0.055 0.000 0.799 15 N CB 2.300 40.800 38.487 0.022 0.000 1.596 15 N HN 0.711 nan 8.380 nan 0.000 0.473 16 G N 1.205 109.979 108.800 -0.043 0.000 2.707 16 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 16 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 16 G C -1.356 173.453 174.900 -0.153 0.000 1.315 16 G CA -0.291 44.721 45.100 -0.146 0.000 0.832 16 G HN 0.828 nan 8.290 nan 0.000 0.573 17 D N -1.198 119.034 120.400 -0.280 0.000 2.714 17 D HA 0.617 5.257 4.640 -0.000 0.000 0.278 17 D C 1.214 177.143 176.300 -0.619 0.000 1.102 17 D CA -0.722 53.049 54.000 -0.382 0.000 1.108 17 D CB 0.897 41.624 40.800 -0.122 0.000 1.444 17 D HN 0.451 nan 8.370 nan 0.000 0.568 18 K N -0.640 119.390 120.400 -0.617 0.000 2.160 18 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 18 K C 1.691 178.079 176.600 -0.354 0.000 1.047 18 K CA 1.533 57.374 56.287 -0.743 0.000 0.930 18 K CB -0.068 32.042 32.500 -0.649 0.000 0.720 18 K HN 0.482 nan 8.250 nan 0.000 0.450 19 K N 0.198 120.465 120.400 -0.221 0.000 2.098 19 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 19 K C 2.148 178.684 176.600 -0.106 0.000 1.051 19 K CA 1.509 57.729 56.287 -0.112 0.000 0.957 19 K CB -0.101 32.345 32.500 -0.090 0.000 0.738 19 K HN 0.015 nan 8.250 nan 0.000 0.447 20 S N 0.343 115.948 115.700 -0.157 0.000 2.371 20 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 20 S C 1.932 176.408 174.600 -0.207 0.000 1.029 20 S CA 0.595 58.696 58.200 -0.165 0.000 0.978 20 S CB -0.224 62.869 63.200 -0.177 0.000 0.833 20 S HN 0.261 nan 8.310 nan 0.000 0.466 21 L N 1.999 123.069 121.223 -0.254 0.000 2.156 21 L HA 0.278 4.618 4.340 -0.000 0.000 0.208 21 L C 2.721 179.564 176.870 -0.044 0.000 1.095 21 L CA 1.518 56.187 54.840 -0.286 0.000 0.770 21 L CB -1.699 40.179 42.059 -0.301 0.000 0.914 21 L HN 0.529 nan 8.230 nan 0.000 0.439 22 G N -1.256 107.618 108.800 0.124 0.000 2.422 22 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 22 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 22 G C 1.554 176.493 174.900 0.065 0.000 1.140 22 G CA 0.436 45.652 45.100 0.193 0.000 0.775 22 G HN 0.408 nan 8.290 nan 0.000 0.545 23 E N -0.276 119.926 120.200 0.004 0.000 2.051 23 E HA 0.039 4.389 4.350 -0.000 0.000 0.189 23 E C 2.383 178.988 176.600 0.008 0.000 0.979 23 E CA 0.315 56.721 56.400 0.009 0.000 0.803 23 E CB -0.202 29.480 29.700 -0.030 0.000 0.761 23 E HN 0.353 nan 8.360 nan 0.000 0.451 24 L N 1.180 122.351 121.223 -0.087 0.000 2.021 24 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 24 L C 2.274 179.115 176.870 -0.049 0.000 1.074 24 L CA 1.426 56.189 54.840 -0.129 0.000 0.760 24 L CB -0.165 41.691 42.059 -0.339 0.000 0.889 24 L HN 0.174 nan 8.230 nan 0.000 0.433 25 I N -0.875 119.676 120.570 -0.032 0.000 2.179 25 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 25 I C 2.488 178.642 176.117 0.062 0.000 1.088 25 I CA 1.619 62.945 61.300 0.043 0.000 1.357 25 I CB -0.384 37.635 38.000 0.031 0.000 1.051 25 I HN 0.426 nan 8.210 nan 0.000 0.409 26 H N 0.306 119.368 119.070 -0.015 0.000 2.456 26 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 26 H C 2.124 177.453 175.328 0.002 0.000 1.079 26 H CA 2.065 58.109 56.048 -0.007 0.000 1.322 26 H CB -0.013 29.743 29.762 -0.010 0.000 1.388 26 H HN 0.141 nan 8.280 nan 0.000 0.538 27 T N 0.729 115.269 114.554 -0.024 0.000 2.770 27 T HA -0.066 4.284 4.350 -0.000 0.000 0.263 27 T C 2.160 176.829 174.700 -0.053 0.000 1.039 27 T CA 0.978 63.043 62.100 -0.057 0.000 1.142 27 T CB -0.275 68.600 68.868 0.012 0.000 0.868 27 T HN 0.280 nan 8.240 nan 0.000 0.435 28 L N 1.364 122.592 121.223 0.009 0.000 2.083 28 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 28 L C 2.158 179.032 176.870 0.007 0.000 1.083 28 L CA 1.377 56.249 54.840 0.054 0.000 0.752 28 L CB -0.498 41.649 42.059 0.147 0.000 0.899 28 L HN 0.245 nan 8.230 nan 0.000 0.433 29 N N 0.209 118.891 118.700 -0.031 0.000 2.223 29 N HA -0.118 4.621 4.740 -0.000 0.000 0.185 29 N C 1.662 177.117 175.510 -0.091 0.000 1.016 29 N CA 1.392 54.410 53.050 -0.053 0.000 0.863 29 N CB -0.411 38.039 38.487 -0.063 0.000 0.983 29 N HN 0.378 nan 8.380 nan 0.000 0.429 30 G N -0.381 108.328 108.800 -0.153 0.000 2.683 30 G HA2 0.222 4.182 3.960 -0.000 0.000 0.213 30 G HA3 0.222 4.182 3.960 -0.000 0.000 0.213 30 G C 0.459 175.313 174.900 -0.077 0.000 1.142 30 G CA 0.381 45.398 45.100 -0.139 0.000 0.793 30 G HN 0.440 nan 8.290 nan 0.000 0.534 31 A N 0.399 123.186 122.820 -0.055 0.000 2.445 31 A HA 0.464 4.784 4.320 -0.000 0.000 0.242 31 A C 0.208 177.775 177.584 -0.029 0.000 1.075 31 A CA -0.225 51.792 52.037 -0.032 0.000 0.777 31 A CB 0.250 19.241 19.000 -0.014 0.000 1.013 31 A HN 0.292 nan 8.150 nan 0.000 0.493 32 K N 1.772 122.157 120.400 -0.025 0.000 2.278 32 K HA 0.358 4.678 4.320 -0.000 0.000 0.289 32 K C -1.036 175.549 176.600 -0.025 0.000 1.080 32 K CA 0.502 56.774 56.287 -0.025 0.000 0.934 32 K CB -0.087 32.400 32.500 -0.022 0.000 1.093 32 K HN 0.525 nan 8.250 nan 0.000 0.459 33 L N 1.642 122.848 121.223 -0.028 0.000 2.346 33 L HA 0.357 4.697 4.340 -0.000 0.000 0.274 33 L C 0.029 176.885 176.870 -0.024 0.000 1.007 33 L CA -1.068 53.756 54.840 -0.027 0.000 0.818 33 L CB 1.931 43.969 42.059 -0.034 0.000 1.284 33 L HN 0.434 nan 8.230 nan 0.000 0.424 34 S N 0.743 116.437 115.700 -0.010 0.000 2.549 34 S HA 0.237 4.707 4.470 -0.000 0.000 0.279 34 S C 1.119 175.716 174.600 -0.005 0.000 1.321 34 S CA -0.176 58.005 58.200 -0.031 0.000 1.054 34 S CB 1.601 64.801 63.200 0.001 0.000 0.899 34 S HN 0.771 nan 8.310 nan 0.000 0.497 35 A N 2.348 125.154 122.820 -0.022 0.000 1.933 35 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 35 A C 1.711 179.318 177.584 0.037 0.000 1.175 35 A CA 1.677 53.716 52.037 0.004 0.000 0.628 35 A CB -0.989 18.008 19.000 -0.005 0.000 0.814 35 A HN 0.849 nan 8.150 nan 0.000 0.444 36 D N -0.515 119.913 120.400 0.046 0.000 2.345 36 D HA -0.128 4.512 4.640 -0.000 0.000 0.190 36 D C 0.474 176.871 176.300 0.161 0.000 1.024 36 D CA 1.777 55.845 54.000 0.114 0.000 0.893 36 D CB -0.203 40.705 40.800 0.179 0.000 0.907 36 D HN 0.428 nan 8.370 nan 0.000 0.452 37 T N -0.127 114.518 114.554 0.152 0.000 2.837 37 T HA 0.221 4.571 4.350 -0.000 0.000 0.285 37 T C -0.129 174.598 174.700 0.045 0.000 0.984 37 T CA -0.578 61.623 62.100 0.169 0.000 1.049 37 T CB 1.720 70.701 68.868 0.187 0.000 0.947 37 T HN 0.007 nan 8.240 nan 0.000 0.472 38 E N 2.897 123.093 120.200 -0.007 0.000 2.089 38 E HA 0.400 4.750 4.350 -0.000 0.000 0.284 38 E C -1.025 175.323 176.600 -0.419 0.000 1.023 38 E CA -0.541 55.789 56.400 -0.116 0.000 0.819 38 E CB 0.437 30.152 29.700 0.025 0.000 1.076 38 E HN 0.314 nan 8.360 nan 0.000 0.396 39 V N 4.737 124.462 119.914 -0.317 0.000 2.483 39 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 39 V C -0.249 175.630 176.094 -0.359 0.000 1.035 39 V CA -0.778 61.310 62.300 -0.353 0.000 0.896 39 V CB 1.668 33.397 31.823 -0.157 0.000 0.986 39 V HN 0.463 nan 8.190 nan 0.000 0.447 40 V N 3.016 122.666 119.914 -0.440 0.000 2.686 40 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 40 V C -0.599 175.348 176.094 -0.245 0.000 1.065 40 V CA -0.443 61.628 62.300 -0.381 0.000 0.894 40 V CB 2.102 33.510 31.823 -0.692 0.000 1.004 40 V HN 1.004 nan 8.190 nan 0.000 0.424 41 C N 3.591 122.743 119.300 -0.247 0.000 2.298 41 C HA 0.698 5.158 4.460 -0.000 0.000 0.323 41 C C 1.006 175.588 174.990 -0.680 0.000 1.284 41 C CA -0.883 57.848 59.018 -0.479 0.000 1.577 41 C CB 0.560 28.042 27.740 -0.430 0.000 2.249 41 C HN 1.070 nan 8.230 nan 0.000 0.497 42 G N 2.624 110.988 108.800 -0.726 0.000 2.391 42 G HA2 0.529 4.489 3.960 -0.000 0.000 0.305 42 G HA3 0.529 4.489 3.960 -0.000 0.000 0.305 42 G C 0.044 174.503 174.900 -0.736 0.000 1.072 42 G CA 0.074 44.841 45.100 -0.556 0.000 1.016 42 G HN 1.115 nan 8.290 nan 0.000 0.418 43 A N 4.926 127.426 122.820 -0.533 0.000 2.306 43 A HA 0.880 5.200 4.320 -0.000 0.000 0.330 43 A C -2.306 175.313 177.584 0.057 0.000 1.146 43 A CA -1.652 50.262 52.037 -0.204 0.000 0.827 43 A CB 1.113 20.091 19.000 -0.037 0.000 1.178 43 A HN 0.494 nan 8.150 nan 0.000 0.490 44 P HA -0.009 nan 4.420 nan 0.000 0.265 44 P C 1.024 178.381 177.300 0.096 0.000 1.187 44 P CA 0.693 63.895 63.100 0.170 0.000 0.766 44 P CB 0.616 32.493 31.700 0.295 0.000 0.820 45 S N 3.102 118.803 115.700 0.002 0.000 2.370 45 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 45 S C 1.845 176.418 174.600 -0.045 0.000 1.033 45 S CA 0.999 59.186 58.200 -0.021 0.000 1.011 45 S CB -1.321 61.849 63.200 -0.050 0.000 0.852 45 S HN 0.507 nan 8.310 nan 0.000 0.457 46 I N -0.064 120.419 120.570 -0.146 0.000 2.700 46 I HA -0.107 4.063 4.170 -0.000 0.000 0.261 46 I C 0.757 176.674 176.117 -0.333 0.000 1.219 46 I CA 1.173 62.297 61.300 -0.292 0.000 1.463 46 I CB 0.029 37.752 38.000 -0.463 0.000 1.092 46 I HN 0.335 nan 8.210 nan 0.000 0.452 47 Y N -1.103 119.252 120.300 0.091 0.000 2.612 47 Y HA 0.233 4.783 4.550 -0.000 0.000 0.250 47 Y C 1.626 177.663 175.900 0.229 0.000 1.175 47 Y CA -0.534 57.671 58.100 0.176 0.000 1.205 47 Y CB 0.251 38.848 38.460 0.228 0.000 1.201 47 Y HN -0.000 nan 8.280 nan 0.000 0.532 48 L N 0.004 121.367 121.223 0.234 0.000 2.046 48 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 48 L C 2.269 179.239 176.870 0.167 0.000 1.077 48 L CA 1.569 56.507 54.840 0.163 0.000 0.747 48 L CB -0.177 41.929 42.059 0.080 0.000 0.896 48 L HN 0.283 nan 8.230 nan 0.000 0.432 49 D N -0.050 120.452 120.400 0.169 0.000 2.084 49 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 49 D C 2.094 178.511 176.300 0.196 0.000 0.990 49 D CA 1.250 55.339 54.000 0.149 0.000 0.826 49 D CB -0.115 40.762 40.800 0.128 0.000 0.971 49 D HN 0.234 nan 8.370 nan 0.000 0.453 50 F N 1.274 121.299 119.950 0.124 0.000 2.091 50 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 50 F C 2.145 178.026 175.800 0.134 0.000 1.103 50 F CA 2.355 60.434 58.000 0.132 0.000 1.228 50 F CB -0.313 38.795 39.000 0.181 0.000 0.984 50 F HN 0.016 nan 8.300 nan 0.000 0.477 51 A N 0.280 123.204 122.820 0.173 0.000 1.902 51 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 51 A C 2.135 179.712 177.584 -0.011 0.000 1.181 51 A CA 1.788 53.876 52.037 0.086 0.000 0.623 51 A CB -0.747 18.421 19.000 0.280 0.000 0.818 51 A HN 0.462 nan 8.150 nan 0.000 0.443 52 R N -0.213 120.301 120.500 0.023 0.000 2.073 52 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 52 R C 2.190 178.479 176.300 -0.019 0.000 1.120 52 R CA 1.973 58.081 56.100 0.015 0.000 0.967 52 R CB -0.759 29.564 30.300 0.038 0.000 0.862 52 R HN 0.625 nan 8.270 nan 0.000 0.436 53 Q N -0.254 119.523 119.800 -0.039 0.000 2.112 53 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 53 Q C 1.546 177.481 176.000 -0.107 0.000 0.987 53 Q CA 1.880 57.648 55.803 -0.057 0.000 0.858 53 Q CB 0.073 28.782 28.738 -0.047 0.000 0.905 53 Q HN 0.145 nan 8.270 nan 0.000 0.420 54 K N -0.026 120.242 120.400 -0.220 0.000 2.128 54 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 54 K C 0.734 177.274 176.600 -0.100 0.000 1.050 54 K CA 0.223 56.372 56.287 -0.230 0.000 0.966 54 K CB -0.206 31.997 32.500 -0.496 0.000 0.759 54 K HN 0.191 nan 8.250 nan 0.000 0.454 55 L N 2.733 123.917 121.223 -0.065 0.000 2.485 55 L HA -0.032 4.308 4.340 -0.000 0.000 0.275 55 L C 0.877 177.749 176.870 0.004 0.000 1.207 55 L CA 0.052 54.895 54.840 0.004 0.000 0.855 55 L CB 0.242 42.328 42.059 0.045 0.000 1.114 55 L HN 0.209 nan 8.230 nan 0.000 0.485 56 D N 1.747 122.156 120.400 0.014 0.000 2.423 56 D HA -0.015 4.625 4.640 -0.000 0.000 0.238 56 D C 0.741 177.054 176.300 0.022 0.000 1.142 56 D CA 0.464 54.472 54.000 0.013 0.000 0.884 56 D CB 1.498 42.305 40.800 0.011 0.000 1.199 56 D HN 0.684 nan 8.370 nan 0.000 0.438 57 A N 4.685 127.517 122.820 0.021 0.000 1.940 57 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 57 A C 1.904 179.511 177.584 0.039 0.000 1.176 57 A CA 1.360 53.415 52.037 0.030 0.000 0.631 57 A CB -0.245 18.771 19.000 0.026 0.000 0.814 57 A HN 0.687 nan 8.150 nan 0.000 0.446 58 K N -0.812 119.608 120.400 0.033 0.000 2.442 58 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 58 K C -0.240 176.381 176.600 0.035 0.000 1.044 58 K CA 0.466 56.775 56.287 0.035 0.000 0.948 58 K CB -0.234 32.279 32.500 0.023 0.000 0.762 58 K HN 0.528 nan 8.250 nan 0.000 0.472 59 I N 0.644 121.235 120.570 0.035 0.000 2.404 59 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 59 I C 0.659 176.801 176.117 0.042 0.000 0.992 59 I CA -0.888 60.428 61.300 0.026 0.000 1.149 59 I CB 1.797 39.820 38.000 0.038 0.000 1.315 59 I HN -0.077 nan 8.210 nan 0.000 0.446 60 G N 4.734 113.553 108.800 0.033 0.000 2.572 60 G HA2 0.530 4.490 3.960 -0.000 0.000 0.261 60 G HA3 0.530 4.490 3.960 -0.000 0.000 0.261 60 G C -0.679 174.245 174.900 0.040 0.000 1.197 60 G CA -0.253 44.912 45.100 0.108 0.000 0.870 60 G HN 0.363 nan 8.290 nan 0.000 0.548 61 V N 0.041 120.021 119.914 0.109 0.000 2.656 61 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 61 V C 0.168 176.319 176.094 0.096 0.000 1.051 61 V CA -0.633 61.676 62.300 0.016 0.000 0.893 61 V CB 1.516 33.346 31.823 0.011 0.000 0.999 61 V HN 1.164 nan 8.190 nan 0.000 0.426 62 A N 3.156 125.968 122.820 -0.012 0.000 2.365 62 A HA 0.944 5.264 4.320 -0.000 0.000 0.318 62 A C 0.043 177.612 177.584 -0.024 0.000 1.091 62 A CA -0.271 51.804 52.037 0.062 0.000 0.763 62 A CB 1.517 20.549 19.000 0.053 0.000 1.248 62 A HN 1.398 nan 8.150 nan 0.000 0.442 63 A N 0.901 123.732 122.820 0.018 0.000 2.407 63 A HA 0.410 4.730 4.320 -0.000 0.000 0.248 63 A C 0.659 178.227 177.584 -0.027 0.000 1.082 63 A CA -0.067 51.962 52.037 -0.012 0.000 0.785 63 A CB 0.060 19.060 19.000 0.000 0.000 1.020 63 A HN 0.896 nan 8.150 nan 0.000 0.489 64 Q N -0.193 119.576 119.800 -0.051 0.000 2.451 64 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 64 Q C -0.131 175.842 176.000 -0.046 0.000 0.947 64 Q CA 0.549 56.313 55.803 -0.066 0.000 0.937 64 Q CB 0.136 28.819 28.738 -0.092 0.000 1.025 64 Q HN 0.744 nan 8.270 nan 0.000 0.511 65 N N -0.959 117.718 118.700 -0.037 0.000 3.322 65 N HA 0.267 5.007 4.740 -0.000 0.000 0.233 65 N C -1.957 173.532 175.510 -0.034 0.000 1.399 65 N CA -0.583 52.447 53.050 -0.034 0.000 0.894 65 N CB 1.241 39.694 38.487 -0.058 0.000 1.440 65 N HN 0.115 nan 8.380 nan 0.000 0.503 66 C N -0.484 118.797 119.300 -0.031 0.000 3.295 66 C HA 0.725 5.185 4.460 -0.000 0.000 0.341 66 C C -1.245 173.739 174.990 -0.010 0.000 1.418 66 C CA -0.919 58.078 59.018 -0.034 0.000 1.240 66 C CB 0.174 27.879 27.740 -0.059 0.000 1.562 66 C HN 0.704 nan 8.230 nan 0.000 0.457 67 Y N 1.535 121.704 120.300 -0.218 0.000 2.593 67 Y HA 0.625 5.175 4.550 -0.000 0.000 0.330 67 Y C 1.410 177.074 175.900 -0.392 0.000 1.223 67 Y CA -0.418 57.511 58.100 -0.285 0.000 1.350 67 Y CB 1.170 39.439 38.460 -0.319 0.000 1.499 67 Y HN 0.851 nan 8.280 nan 0.000 0.554 68 K N 0.813 120.635 120.400 -0.963 0.000 2.455 68 K HA 0.450 4.770 4.320 -0.000 0.000 0.206 68 K C -1.328 175.020 176.600 -0.420 0.000 1.027 68 K CA 0.127 55.967 56.287 -0.745 0.000 1.113 68 K CB -0.164 31.907 32.500 -0.715 0.000 0.850 68 K HN 0.268 nan 8.250 nan 0.000 0.503 69 V N -3.476 116.204 119.914 -0.389 0.000 3.087 69 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 69 V C -2.599 173.579 176.094 0.141 0.000 1.187 69 V CA -2.048 60.320 62.300 0.114 0.000 0.999 69 V CB 1.978 33.872 31.823 0.118 0.000 1.049 69 V HN -0.223 nan 8.190 nan 0.000 0.431 70 P HA 0.034 nan 4.420 nan 0.000 0.218 70 P C -0.171 177.206 177.300 0.129 0.000 1.149 70 P CA 1.403 64.614 63.100 0.185 0.000 0.817 70 P CB 0.035 31.829 31.700 0.157 0.000 0.785 71 K N -3.235 117.260 120.400 0.159 0.000 2.579 71 K HA 0.706 5.026 4.320 -0.000 0.000 0.284 71 K C -0.733 176.009 176.600 0.237 0.000 0.990 71 K CA -0.927 55.455 56.287 0.158 0.000 0.880 71 K CB 1.515 34.076 32.500 0.102 0.000 1.488 71 K HN 0.039 nan 8.250 nan 0.000 0.425 72 G N -0.482 108.448 108.800 0.216 0.000 2.368 72 G HA2 0.367 4.327 3.960 -0.000 0.000 0.302 72 G HA3 0.367 4.327 3.960 -0.000 0.000 0.302 72 G C -1.489 173.383 174.900 -0.047 0.000 1.329 72 G CA -0.559 44.641 45.100 0.167 0.000 0.935 72 G HN 0.865 nan 8.290 nan 0.000 0.590 73 A N 0.059 122.628 122.820 -0.419 0.000 2.981 73 A HA 0.630 4.950 4.320 -0.000 0.000 0.280 73 A C -0.564 176.467 177.584 -0.922 0.000 1.743 73 A CA 0.140 51.865 52.037 -0.519 0.000 1.430 73 A CB -1.193 17.562 19.000 -0.409 0.000 1.085 73 A HN 1.031 nan 8.150 nan 0.000 0.597 74 F N 0.567 120.465 119.950 -0.087 0.000 2.646 74 F HA 0.184 4.711 4.527 -0.000 0.000 0.336 74 F C 0.687 176.386 175.800 -0.170 0.000 1.437 74 F CA -0.639 57.249 58.000 -0.186 0.000 1.142 74 F CB 0.496 39.293 39.000 -0.339 0.000 1.530 74 F HN 0.188 nan 8.300 nan 0.000 0.591 75 T N 1.225 115.755 114.554 -0.040 0.000 2.800 75 T HA 0.307 4.657 4.350 -0.000 0.000 0.283 75 T C 1.189 175.859 174.700 -0.051 0.000 0.999 75 T CA 1.843 63.916 62.100 -0.045 0.000 1.176 75 T CB 0.255 69.091 68.868 -0.054 0.000 0.973 75 T HN 1.014 nan 8.240 nan 0.000 0.519 76 G N 2.885 111.652 108.800 -0.055 0.000 2.194 76 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.236 76 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.236 76 G C -0.030 174.813 174.900 -0.094 0.000 0.987 76 G CA -0.348 44.707 45.100 -0.075 0.000 0.635 76 G HN 0.620 nan 8.290 nan 0.000 0.520 77 E N 0.207 120.352 120.200 -0.091 0.000 2.232 77 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 77 E C 0.597 177.167 176.600 -0.051 0.000 1.001 77 E CA -0.337 55.998 56.400 -0.110 0.000 0.870 77 E CB 1.946 31.515 29.700 -0.219 0.000 1.175 77 E HN 0.815 nan 8.360 nan 0.000 0.407 78 I N -2.410 118.136 120.570 -0.040 0.000 2.892 78 I HA 0.594 4.764 4.170 -0.000 0.000 0.306 78 I C -0.212 175.898 176.117 -0.012 0.000 1.078 78 I CA -0.883 60.406 61.300 -0.017 0.000 1.032 78 I CB 2.237 40.221 38.000 -0.025 0.000 1.229 78 I HN 0.363 nan 8.210 nan 0.000 0.435 79 S N 1.801 117.494 115.700 -0.012 0.000 2.607 79 S HA 0.638 5.107 4.470 -0.000 0.000 0.303 79 S C -2.248 172.326 174.600 -0.043 0.000 1.086 79 S CA -1.492 56.677 58.200 -0.051 0.000 0.995 79 S CB 1.737 64.925 63.200 -0.020 0.000 1.084 79 S HN 0.547 nan 8.310 nan 0.000 0.507 80 P HA -0.152 nan 4.420 nan 0.000 0.217 80 P C 1.582 178.895 177.300 0.022 0.000 1.151 80 P CA 2.195 65.287 63.100 -0.014 0.000 0.849 80 P CB -0.220 31.497 31.700 0.027 0.000 0.787 81 A N -0.975 121.873 122.820 0.047 0.000 1.908 81 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 81 A C 2.133 179.732 177.584 0.026 0.000 1.181 81 A CA 2.339 54.403 52.037 0.044 0.000 0.627 81 A CB -1.408 17.627 19.000 0.058 0.000 0.818 81 A HN 0.159 nan 8.150 nan 0.000 0.445 82 M N -1.062 118.550 119.600 0.021 0.000 2.200 82 M HA 0.023 4.503 4.480 -0.000 0.000 0.265 82 M C 2.073 178.382 176.300 0.015 0.000 1.066 82 M CA 1.188 56.498 55.300 0.017 0.000 1.127 82 M CB -0.489 32.119 32.600 0.013 0.000 1.379 82 M HN 0.335 nan 8.290 nan 0.000 0.420 83 I N 0.555 121.132 120.570 0.011 0.000 2.163 83 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 83 I C 2.481 178.607 176.117 0.016 0.000 1.085 83 I CA 1.520 62.829 61.300 0.014 0.000 1.347 83 I CB -0.410 37.595 38.000 0.009 0.000 1.044 83 I HN 0.248 nan 8.210 nan 0.000 0.408 84 K N 0.376 120.781 120.400 0.009 0.000 2.044 84 K HA -0.300 4.020 4.320 -0.000 0.000 0.210 84 K C 1.808 178.415 176.600 0.012 0.000 1.049 84 K CA 2.287 58.577 56.287 0.005 0.000 0.927 84 K CB -0.326 32.175 32.500 0.002 0.000 0.713 84 K HN 0.247 nan 8.250 nan 0.000 0.443 85 D N 0.692 121.101 120.400 0.015 0.000 2.265 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 85 D C 1.254 177.568 176.300 0.022 0.000 0.977 85 D CA 0.906 54.917 54.000 0.018 0.000 0.871 85 D CB 0.070 40.881 40.800 0.019 0.000 0.925 85 D HN 0.323 nan 8.370 nan 0.000 0.485 86 I N -4.129 116.457 120.570 0.027 0.000 3.904 86 I HA 0.512 4.682 4.170 -0.000 0.000 0.333 86 I C 1.411 177.549 176.117 0.035 0.000 1.361 86 I CA 0.213 61.534 61.300 0.035 0.000 1.116 86 I CB 0.309 38.337 38.000 0.046 0.000 1.028 86 I HN -0.001 nan 8.210 nan 0.000 0.398 87 G N 0.585 109.402 108.800 0.027 0.000 2.141 87 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.242 87 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.242 87 G C 0.391 175.312 174.900 0.034 0.000 0.982 87 G CA -0.062 45.054 45.100 0.027 0.000 0.662 87 G HN 0.987 nan 8.290 nan 0.000 0.527 88 A N -0.365 122.478 122.820 0.038 0.000 2.302 88 A HA 0.902 5.222 4.320 -0.000 0.000 0.285 88 A C 1.052 178.658 177.584 0.037 0.000 1.105 88 A CA 0.697 52.767 52.037 0.056 0.000 0.816 88 A CB 1.290 20.326 19.000 0.060 0.000 1.067 88 A HN 1.813 nan 8.150 nan 0.000 0.489 89 A N 0.760 123.615 122.820 0.058 0.000 2.603 89 A HA 0.499 4.819 4.320 -0.000 0.000 0.277 89 A C -0.476 176.963 177.584 -0.243 0.000 1.158 89 A CA -0.236 51.746 52.037 -0.092 0.000 0.962 89 A CB 0.081 19.001 19.000 -0.133 0.000 1.189 89 A HN 0.746 nan 8.150 nan 0.000 0.552 90 W N -2.386 118.919 121.300 0.009 0.000 3.033 90 W HA 0.599 5.259 4.660 0.000 0.000 0.336 90 W C -0.848 175.666 176.519 -0.008 0.000 1.173 90 W CA -0.701 56.653 57.345 0.014 0.000 1.185 90 W CB 1.971 31.457 29.460 0.044 0.000 1.425 90 W HN -0.004 nan 8.180 nan 0.000 0.536 91 V N 3.936 124.021 119.914 0.285 0.000 2.808 91 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 91 V C -0.968 175.220 176.094 0.156 0.000 1.099 91 V CA -1.029 61.363 62.300 0.153 0.000 0.920 91 V CB 1.730 33.589 31.823 0.059 0.000 1.014 91 V HN 0.457 nan 8.190 nan 0.000 0.425 92 I N 7.069 127.693 120.570 0.091 0.000 2.352 92 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 92 I C -0.429 175.720 176.117 0.053 0.000 1.036 92 I CA 0.001 61.346 61.300 0.075 0.000 1.336 92 I CB 0.953 38.983 38.000 0.050 0.000 1.407 92 I HN 0.378 nan 8.210 nan 0.000 0.497 93 L N 5.314 126.566 121.223 0.048 0.000 2.362 93 L HA 0.570 4.909 4.340 -0.000 0.000 0.271 93 L C 0.846 177.730 176.870 0.022 0.000 1.002 93 L CA -0.650 54.203 54.840 0.023 0.000 0.818 93 L CB 1.889 43.944 42.059 -0.005 0.000 1.298 93 L HN 0.851 nan 8.230 nan 0.000 0.420 94 G N 0.347 109.157 108.800 0.018 0.000 2.147 94 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 94 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 94 G C 0.295 175.194 174.900 -0.002 0.000 1.005 94 G CA 0.009 45.105 45.100 -0.007 0.000 0.713 94 G HN 0.791 nan 8.290 nan 0.000 0.515 95 H N 0.784 119.835 119.070 -0.031 0.000 2.972 95 H HA 0.242 4.797 4.556 -0.000 0.000 0.343 95 H C 1.848 177.155 175.328 -0.036 0.000 1.054 95 H CA 1.078 57.110 56.048 -0.027 0.000 1.412 95 H CB 1.070 30.828 29.762 -0.007 0.000 1.385 95 H HN 0.246 nan 8.280 nan 0.000 0.600 96 S N 3.238 118.698 115.700 -0.400 0.000 2.380 96 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 96 S C 1.678 176.339 174.600 0.103 0.000 1.043 96 S CA 2.110 60.239 58.200 -0.118 0.000 1.038 96 S CB -0.057 63.055 63.200 -0.147 0.000 0.872 96 S HN 0.788 nan 8.310 nan 0.000 0.456 97 E N -0.039 120.385 120.200 0.373 0.000 2.106 97 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 97 E C 2.546 179.309 176.600 0.272 0.000 0.984 97 E CA 0.895 57.474 56.400 0.298 0.000 0.806 97 E CB -0.027 29.859 29.700 0.311 0.000 0.750 97 E HN 0.273 nan 8.360 nan 0.000 0.458 98 R N 0.673 121.334 120.500 0.268 0.000 2.073 98 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 98 R C 2.196 178.555 176.300 0.097 0.000 1.134 98 R CA 1.351 57.590 56.100 0.232 0.000 0.952 98 R CB -0.606 29.770 30.300 0.127 0.000 0.850 98 R HN 0.171 nan 8.270 nan 0.000 0.433 99 R N -0.874 119.564 120.500 -0.103 0.000 2.075 99 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 99 R C 1.892 178.009 176.300 -0.305 0.000 1.126 99 R CA 1.627 57.542 56.100 -0.308 0.000 0.963 99 R CB -0.245 29.653 30.300 -0.671 0.000 0.858 99 R HN 0.512 nan 8.270 nan 0.000 0.435 100 H N -1.546 117.541 119.070 0.029 0.000 2.639 100 H HA 0.139 4.695 4.556 0.000 0.000 0.267 100 H C 1.683 176.963 175.328 -0.080 0.000 0.958 100 H CA 0.137 56.178 56.048 -0.012 0.000 1.221 100 H CB 0.724 30.482 29.762 -0.007 0.000 1.446 100 H HN -0.092 nan 8.280 nan 0.000 0.512 101 V N -0.223 119.649 119.914 -0.070 0.000 2.500 101 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 101 V C 0.710 176.443 176.094 -0.602 0.000 1.039 101 V CA 1.296 63.351 62.300 -0.408 0.000 1.053 101 V CB -0.116 31.315 31.823 -0.653 0.000 0.695 101 V HN 0.277 nan 8.190 nan 0.000 0.463 102 F N 0.687 120.653 119.950 0.027 0.000 2.647 102 F HA 0.535 5.062 4.527 0.000 0.000 0.300 102 F C 1.772 177.577 175.800 0.008 0.000 1.106 102 F CA 0.325 58.334 58.000 0.015 0.000 1.313 102 F CB -0.167 38.837 39.000 0.007 0.000 1.007 102 F HN 0.229 nan 8.300 nan 0.000 0.536 103 G N 0.440 109.292 108.800 0.087 0.000 2.175 103 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.265 103 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.265 103 G C 0.242 175.175 174.900 0.055 0.000 0.979 103 G CA 0.009 45.147 45.100 0.062 0.000 0.663 103 G HN 0.428 nan 8.290 nan 0.000 0.533 104 E N 1.318 121.553 120.200 0.059 0.000 2.415 104 E HA 0.364 4.714 4.350 -0.000 0.000 0.260 104 E C 1.087 177.688 176.600 0.002 0.000 1.016 104 E CA 0.475 56.898 56.400 0.040 0.000 0.924 104 E CB 0.499 30.224 29.700 0.042 0.000 0.961 104 E HN 0.552 nan 8.360 nan 0.000 0.459 105 S N 2.880 118.588 115.700 0.012 0.000 2.617 105 S HA 0.062 4.532 4.470 -0.000 0.000 0.269 105 S C 0.771 175.366 174.600 -0.008 0.000 1.292 105 S CA -0.821 57.382 58.200 0.006 0.000 1.010 105 S CB 1.264 64.474 63.200 0.018 0.000 0.944 105 S HN 0.422 nan 8.310 nan 0.000 0.536 106 D N 0.816 121.212 120.400 -0.006 0.000 2.158 106 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 106 D C 1.629 177.922 176.300 -0.013 0.000 0.995 106 D CA 1.418 55.412 54.000 -0.010 0.000 0.846 106 D CB -0.083 40.718 40.800 0.003 0.000 0.941 106 D HN 0.794 nan 8.370 nan 0.000 0.456 107 E N -0.060 120.136 120.200 -0.006 0.000 2.158 107 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 107 E C 2.169 178.752 176.600 -0.028 0.000 0.982 107 E CA 0.104 56.498 56.400 -0.010 0.000 0.823 107 E CB 0.063 29.763 29.700 0.000 0.000 0.766 107 E HN 0.153 nan 8.360 nan 0.000 0.468 108 L N 0.880 122.086 121.223 -0.028 0.000 2.044 108 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 108 L C 2.186 179.015 176.870 -0.069 0.000 1.075 108 L CA 1.276 56.085 54.840 -0.051 0.000 0.747 108 L CB -0.403 41.645 42.059 -0.019 0.000 0.903 108 L HN 0.067 nan 8.230 nan 0.000 0.435 109 I N 0.163 120.704 120.570 -0.048 0.000 2.145 109 I HA -0.319 3.851 4.170 -0.000 0.000 0.244 109 I C 2.468 178.546 176.117 -0.064 0.000 1.075 109 I CA 1.790 63.059 61.300 -0.052 0.000 1.332 109 I CB -1.092 36.884 38.000 -0.041 0.000 1.033 109 I HN 0.462 nan 8.210 nan 0.000 0.410 110 G N -0.637 108.129 108.800 -0.056 0.000 2.450 110 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 110 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 110 G C 1.575 176.433 174.900 -0.071 0.000 1.130 110 G CA 0.520 45.586 45.100 -0.058 0.000 0.760 110 G HN 0.429 nan 8.290 nan 0.000 0.557 111 Q N -0.071 119.679 119.800 -0.083 0.000 2.083 111 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 111 Q C 2.603 178.535 176.000 -0.114 0.000 0.969 111 Q CA 1.085 56.827 55.803 -0.102 0.000 0.838 111 Q CB -0.082 28.575 28.738 -0.135 0.000 0.900 111 Q HN 0.411 nan 8.270 nan 0.000 0.436 112 K N -0.031 120.284 120.400 -0.141 0.000 2.097 112 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 112 K C 2.065 178.611 176.600 -0.091 0.000 1.049 112 K CA 1.169 57.364 56.287 -0.153 0.000 0.933 112 K CB -0.039 32.377 32.500 -0.139 0.000 0.717 112 K HN 0.015 nan 8.250 nan 0.000 0.442 113 V N 1.372 121.236 119.914 -0.084 0.000 2.358 113 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 113 V C 2.341 178.383 176.094 -0.087 0.000 1.047 113 V CA 2.026 64.272 62.300 -0.089 0.000 1.035 113 V CB -0.611 31.144 31.823 -0.112 0.000 0.658 113 V HN 0.358 nan 8.190 nan 0.000 0.452 114 A N -0.863 121.910 122.820 -0.078 0.000 1.940 114 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 114 A C 2.117 179.680 177.584 -0.034 0.000 1.176 114 A CA 2.380 54.373 52.037 -0.074 0.000 0.631 114 A CB -0.845 18.114 19.000 -0.068 0.000 0.814 114 A HN 0.790 nan 8.150 nan 0.000 0.446 115 H N -1.100 117.896 119.070 -0.124 0.000 2.372 115 H HA 0.178 4.734 4.556 -0.000 0.000 0.301 115 H C 2.260 177.524 175.328 -0.106 0.000 1.065 115 H CA 1.053 57.031 56.048 -0.116 0.000 1.364 115 H CB -0.051 29.628 29.762 -0.138 0.000 1.406 115 H HN 0.424 nan 8.280 nan 0.000 0.521 116 A N 0.969 123.856 122.820 0.113 0.000 1.940 116 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 116 A C 2.379 179.952 177.584 -0.018 0.000 1.176 116 A CA 1.436 53.497 52.037 0.040 0.000 0.631 116 A CB -0.768 18.215 19.000 -0.029 0.000 0.814 116 A HN 0.483 nan 8.150 nan 0.000 0.446 117 L N -1.096 120.091 121.223 -0.061 0.000 2.109 117 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 117 L C 3.035 179.847 176.870 -0.097 0.000 1.086 117 L CA 0.880 55.656 54.840 -0.107 0.000 0.760 117 L CB -0.519 41.455 42.059 -0.142 0.000 0.910 117 L HN 0.431 nan 8.230 nan 0.000 0.437 118 A N -0.498 122.267 122.820 -0.091 0.000 1.969 118 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 118 A C 2.027 179.549 177.584 -0.103 0.000 1.169 118 A CA 1.239 53.208 52.037 -0.113 0.000 0.635 118 A CB -0.192 18.710 19.000 -0.164 0.000 0.810 118 A HN 0.318 nan 8.150 nan 0.000 0.445 119 E N -1.348 118.811 120.200 -0.068 0.000 2.479 119 E HA 0.192 4.542 4.350 -0.000 0.000 0.193 119 E C 1.080 177.653 176.600 -0.046 0.000 1.049 119 E CA 0.647 57.024 56.400 -0.037 0.000 0.870 119 E CB 0.067 29.801 29.700 0.056 0.000 0.944 119 E HN 0.778 nan 8.360 nan 0.000 0.492 120 G N 1.359 110.115 108.800 -0.074 0.000 2.131 120 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 120 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 120 G C 0.270 175.086 174.900 -0.140 0.000 0.990 120 G CA 0.080 45.120 45.100 -0.100 0.000 0.671 120 G HN 0.175 nan 8.290 nan 0.000 0.521 121 L N 0.270 121.408 121.223 -0.140 0.000 2.456 121 L HA 0.653 4.993 4.340 -0.000 0.000 0.257 121 L C 1.414 178.086 176.870 -0.332 0.000 1.162 121 L CA -0.223 54.490 54.840 -0.211 0.000 0.808 121 L CB 0.699 42.687 42.059 -0.120 0.000 1.136 121 L HN 0.204 nan 8.230 nan 0.000 0.466 122 G N 0.062 108.498 108.800 -0.607 0.000 2.412 122 G HA2 0.545 4.505 3.960 -0.000 0.000 0.318 122 G HA3 0.545 4.505 3.960 -0.000 0.000 0.318 122 G C -1.061 173.690 174.900 -0.248 0.000 1.146 122 G CA -0.327 44.271 45.100 -0.837 0.000 0.882 122 G HN 0.290 nan 8.290 nan 0.000 0.501 123 V N 1.888 121.817 119.914 0.025 0.000 2.487 123 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 123 V C -0.128 176.163 176.094 0.329 0.000 1.028 123 V CA -0.571 61.844 62.300 0.191 0.000 0.860 123 V CB 1.737 33.568 31.823 0.014 0.000 0.991 123 V HN 0.630 nan 8.190 nan 0.000 0.427 124 I N 4.443 125.182 120.570 0.281 0.000 2.281 124 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 124 I C 0.674 176.823 176.117 0.053 0.000 1.085 124 I CA -0.049 61.304 61.300 0.088 0.000 1.257 124 I CB 1.053 39.070 38.000 0.029 0.000 1.430 124 I HN 0.700 nan 8.210 nan 0.000 0.489 125 A N 6.557 129.393 122.820 0.025 0.000 2.260 125 A HA 0.532 4.852 4.320 -0.000 0.000 0.308 125 A C -0.306 177.276 177.584 -0.005 0.000 1.254 125 A CA -0.378 51.662 52.037 0.005 0.000 0.874 125 A CB 0.246 19.238 19.000 -0.013 0.000 1.153 125 A HN 0.771 nan 8.150 nan 0.000 0.527 126 C N 3.099 122.389 119.300 -0.017 0.000 2.358 126 C HA 0.787 5.247 4.460 -0.000 0.000 0.342 126 C C 0.339 175.300 174.990 -0.048 0.000 1.234 126 C CA -0.457 58.532 59.018 -0.047 0.000 1.969 126 C CB -0.432 27.252 27.740 -0.094 0.000 2.346 126 C HN 0.779 nan 8.230 nan 0.000 0.525 127 I N 0.215 120.768 120.570 -0.030 0.000 3.074 127 I HA 1.029 5.199 4.170 -0.000 0.000 0.310 127 I C -0.185 175.963 176.117 0.052 0.000 1.153 127 I CA -0.579 60.730 61.300 0.015 0.000 0.993 127 I CB 2.330 40.347 38.000 0.029 0.000 1.237 127 I HN 0.842 nan 8.210 nan 0.000 0.443 128 G N 2.100 110.961 108.800 0.101 0.000 2.402 128 G HA2 0.358 4.318 3.960 -0.000 0.000 0.301 128 G HA3 0.358 4.318 3.960 -0.000 0.000 0.301 128 G C -1.985 172.994 174.900 0.132 0.000 1.615 128 G CA -0.704 44.452 45.100 0.093 0.000 0.889 128 G HN 0.961 nan 8.290 nan 0.000 0.647 129 E N 1.541 121.841 120.200 0.167 0.000 2.242 129 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 129 E C -0.464 176.245 176.600 0.182 0.000 1.002 129 E CA -0.499 56.005 56.400 0.174 0.000 0.841 129 E CB 2.145 31.981 29.700 0.226 0.000 1.109 129 E HN 0.373 nan 8.360 nan 0.000 0.394 130 K N 1.490 121.958 120.400 0.114 0.000 2.107 130 K HA 0.119 4.439 4.320 -0.000 0.000 0.251 130 K C 1.034 177.778 176.600 0.240 0.000 1.012 130 K CA -0.565 55.789 56.287 0.112 0.000 0.920 130 K CB 0.733 33.186 32.500 -0.077 0.000 1.033 130 K HN 0.347 nan 8.250 nan 0.000 0.478 131 L N 2.309 123.663 121.223 0.218 0.000 2.042 131 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 131 L C 1.718 178.511 176.870 -0.127 0.000 1.076 131 L CA 1.989 56.762 54.840 -0.113 0.000 0.749 131 L CB -0.500 41.474 42.059 -0.143 0.000 0.893 131 L HN 0.866 nan 8.230 nan 0.000 0.432 132 D N -1.534 118.830 120.400 -0.059 0.000 2.178 132 D HA -0.249 4.391 4.640 -0.000 0.000 0.201 132 D C 1.693 177.970 176.300 -0.039 0.000 0.980 132 D CA 1.356 55.322 54.000 -0.057 0.000 0.842 132 D CB -0.270 40.505 40.800 -0.040 0.000 0.948 132 D HN 0.528 nan 8.370 nan 0.000 0.472 133 E N 0.400 120.593 120.200 -0.011 0.000 2.107 133 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 133 E C 2.319 178.921 176.600 0.002 0.000 0.982 133 E CA 0.347 56.750 56.400 0.004 0.000 0.809 133 E CB 0.010 29.727 29.700 0.029 0.000 0.756 133 E HN 0.172 nan 8.360 nan 0.000 0.459 134 R N 0.860 121.364 120.500 0.006 0.000 2.148 134 R HA -0.150 4.190 4.340 -0.000 0.000 0.223 134 R C 1.852 178.110 176.300 -0.070 0.000 1.088 134 R CA 1.130 57.225 56.100 -0.008 0.000 0.985 134 R CB 0.135 30.436 30.300 0.002 0.000 0.880 134 R HN -0.010 nan 8.270 nan 0.000 0.451 135 E N 0.305 120.445 120.200 -0.100 0.000 2.072 135 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 135 E C 1.412 177.974 176.600 -0.063 0.000 0.985 135 E CA 1.508 57.848 56.400 -0.101 0.000 0.801 135 E CB -0.061 29.574 29.700 -0.107 0.000 0.750 135 E HN 0.434 nan 8.360 nan 0.000 0.452 136 A N -0.765 122.027 122.820 -0.046 0.000 2.239 136 A HA 0.270 4.590 4.320 -0.000 0.000 0.209 136 A C 1.659 179.226 177.584 -0.027 0.000 1.171 136 A CA 0.995 53.013 52.037 -0.032 0.000 0.768 136 A CB -0.746 18.240 19.000 -0.023 0.000 0.790 136 A HN 0.406 nan 8.150 nan 0.000 0.478 137 G N -0.382 108.400 108.800 -0.030 0.000 2.143 137 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.249 137 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.249 137 G C 0.416 175.297 174.900 -0.031 0.000 0.981 137 G CA 0.391 45.474 45.100 -0.028 0.000 0.665 137 G HN 1.406 nan 8.290 nan 0.000 0.528 138 I N -2.259 118.294 120.570 -0.028 0.000 3.376 138 I HA 0.510 4.680 4.170 -0.000 0.000 0.347 138 I C 1.236 177.325 176.117 -0.046 0.000 1.453 138 I CA 0.025 61.301 61.300 -0.041 0.000 1.044 138 I CB 0.203 38.188 38.000 -0.025 0.000 1.668 138 I HN -0.112 nan 8.210 nan 0.000 0.490 139 T N -0.070 114.458 114.554 -0.044 0.000 2.732 139 T HA -0.133 4.216 4.350 -0.000 0.000 0.261 139 T C 1.600 176.197 174.700 -0.171 0.000 1.040 139 T CA 1.626 63.708 62.100 -0.031 0.000 1.145 139 T CB -0.075 68.811 68.868 0.030 0.000 0.866 139 T HN 0.591 nan 8.240 nan 0.000 0.427 140 E N 1.068 121.097 120.200 -0.285 0.000 2.048 140 E HA -0.257 4.093 4.350 -0.000 0.000 0.202 140 E C 2.378 178.518 176.600 -0.767 0.000 1.021 140 E CA 1.284 57.294 56.400 -0.649 0.000 0.825 140 E CB -0.101 29.278 29.700 -0.535 0.000 0.756 140 E HN 0.167 nan 8.360 nan 0.000 0.454 141 K N 0.505 120.687 120.400 -0.364 0.000 2.063 141 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 141 K C 2.123 178.683 176.600 -0.066 0.000 1.048 141 K CA 1.041 57.235 56.287 -0.155 0.000 0.928 141 K CB -0.289 32.182 32.500 -0.048 0.000 0.713 141 K HN 0.084 nan 8.250 nan 0.000 0.442 142 V N 1.065 120.935 119.914 -0.073 0.000 2.323 142 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 142 V C 2.414 178.501 176.094 -0.012 0.000 1.041 142 V CA 1.662 63.956 62.300 -0.011 0.000 1.025 142 V CB -0.236 31.599 31.823 0.019 0.000 0.656 142 V HN 0.293 nan 8.190 nan 0.000 0.451 143 V N -2.772 117.111 119.914 -0.053 0.000 2.626 143 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 143 V C 2.187 178.267 176.094 -0.023 0.000 1.067 143 V CA 1.615 63.892 62.300 -0.038 0.000 1.081 143 V CB -1.143 30.633 31.823 -0.078 0.000 0.686 143 V HN 0.445 nan 8.190 nan 0.000 0.468 144 F N 1.007 120.794 119.950 -0.272 0.000 2.075 144 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 144 F C 2.757 178.342 175.800 -0.358 0.000 1.113 144 F CA 1.856 59.586 58.000 -0.450 0.000 1.218 144 F CB -0.213 38.688 39.000 -0.164 0.000 0.984 144 F HN 0.209 nan 8.300 nan 0.000 0.472 145 E N 0.438 120.675 120.200 0.062 0.000 2.086 145 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 145 E C 2.108 178.685 176.600 -0.038 0.000 1.012 145 E CA 1.845 58.264 56.400 0.032 0.000 0.812 145 E CB -0.075 29.655 29.700 0.049 0.000 0.743 145 E HN 0.471 nan 8.360 nan 0.000 0.453 146 Q N -0.883 118.883 119.800 -0.058 0.000 2.119 146 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 146 Q C 2.235 178.155 176.000 -0.132 0.000 0.972 146 Q CA 1.658 57.422 55.803 -0.065 0.000 0.847 146 Q CB 0.046 28.763 28.738 -0.035 0.000 0.903 146 Q HN 0.275 nan 8.270 nan 0.000 0.433 147 T N 1.206 115.598 114.554 -0.270 0.000 2.867 147 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 147 T C 1.716 176.163 174.700 -0.421 0.000 1.057 147 T CA 1.327 63.180 62.100 -0.411 0.000 1.136 147 T CB -0.039 68.379 68.868 -0.750 0.000 0.874 147 T HN 0.224 nan 8.240 nan 0.000 0.466 148 K N 1.434 121.605 120.400 -0.382 0.000 2.057 148 K HA 0.077 4.397 4.320 -0.000 0.000 0.206 148 K C 2.448 179.085 176.600 0.062 0.000 1.050 148 K CA 1.134 57.422 56.287 0.003 0.000 0.935 148 K CB -0.371 32.239 32.500 0.184 0.000 0.715 148 K HN 0.217 nan 8.250 nan 0.000 0.439 149 A N 1.016 123.838 122.820 0.004 0.000 1.978 149 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 149 A C 2.070 179.650 177.584 -0.007 0.000 1.170 149 A CA 1.618 53.659 52.037 0.008 0.000 0.636 149 A CB -0.597 18.398 19.000 -0.008 0.000 0.810 149 A HN 0.389 nan 8.150 nan 0.000 0.448 150 I N -0.756 119.799 120.570 -0.025 0.000 2.277 150 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 150 I C 2.883 178.983 176.117 -0.028 0.000 1.094 150 I CA 0.976 62.250 61.300 -0.043 0.000 1.393 150 I CB -0.292 37.681 38.000 -0.045 0.000 1.078 150 I HN 0.313 nan 8.210 nan 0.000 0.417 151 A N 0.217 123.108 122.820 0.119 0.000 2.014 151 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 151 A C 1.789 179.498 177.584 0.208 0.000 1.163 151 A CA 1.542 53.763 52.037 0.308 0.000 0.652 151 A CB -0.505 18.918 19.000 0.705 0.000 0.808 151 A HN 0.309 nan 8.150 nan 0.000 0.449 152 D N 0.431 120.925 120.400 0.156 0.000 2.265 152 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 152 D C 0.960 177.278 176.300 0.029 0.000 0.977 152 D CA 0.985 55.045 54.000 0.100 0.000 0.871 152 D CB -0.139 40.711 40.800 0.083 0.000 0.925 152 D HN 0.450 nan 8.370 nan 0.000 0.485 153 N N -0.303 118.383 118.700 -0.024 0.000 2.187 153 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 153 N C -0.695 174.723 175.510 -0.153 0.000 1.152 153 N CA 0.045 53.050 53.050 -0.075 0.000 0.872 153 N CB 2.150 40.590 38.487 -0.079 0.000 1.025 153 N HN -0.044 nan 8.380 nan 0.000 0.514 154 V N 1.766 121.553 119.914 -0.212 0.000 2.334 154 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 154 V C 0.977 176.919 176.094 -0.254 0.000 1.016 154 V CA -0.465 61.594 62.300 -0.403 0.000 0.832 154 V CB 1.880 33.113 31.823 -0.983 0.000 0.999 154 V HN -0.001 nan 8.190 nan 0.000 0.439 155 K N 1.767 122.063 120.400 -0.173 0.000 2.211 155 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 155 K C 0.171 176.748 176.600 -0.038 0.000 1.052 155 K CA 0.503 56.751 56.287 -0.065 0.000 0.973 155 K CB 0.344 32.814 32.500 -0.050 0.000 0.766 155 K HN 0.547 nan 8.250 nan 0.000 0.466 156 D N -1.238 119.089 120.400 -0.122 0.000 2.696 156 D HA 0.118 4.758 4.640 -0.000 0.000 0.251 156 D C -0.782 175.448 176.300 -0.116 0.000 1.188 156 D CA -0.610 53.366 54.000 -0.040 0.000 0.876 156 D CB 0.720 41.498 40.800 -0.036 0.000 1.334 156 D HN -0.030 nan 8.370 nan 0.000 0.540 157 W N 2.042 123.342 121.300 -0.000 0.000 3.290 157 W HA 0.031 4.691 4.660 0.000 0.000 0.287 157 W C 2.211 178.732 176.519 0.003 0.000 1.288 157 W CA 0.110 57.458 57.345 0.005 0.000 1.725 157 W CB 0.236 29.707 29.460 0.018 0.000 1.103 157 W HN 0.431 nan 8.180 nan 0.000 0.670 158 S N 0.214 116.010 115.700 0.160 0.000 2.402 158 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 158 S C 1.321 175.968 174.600 0.079 0.000 1.021 158 S CA 0.920 59.190 58.200 0.115 0.000 0.974 158 S CB -0.274 62.967 63.200 0.068 0.000 0.800 158 S HN 0.294 nan 8.310 nan 0.000 0.484 159 K N 0.921 121.325 120.400 0.007 0.000 2.498 159 K HA 0.417 4.737 4.320 -0.000 0.000 0.207 159 K C -0.950 175.621 176.600 -0.048 0.000 1.033 159 K CA -0.162 56.079 56.287 -0.077 0.000 1.138 159 K CB 1.026 33.396 32.500 -0.216 0.000 0.860 159 K HN 0.150 nan 8.250 nan 0.000 0.490 160 V N 1.338 121.287 119.914 0.058 0.000 2.547 160 V HA 0.335 4.455 4.120 -0.000 0.000 0.299 160 V C -0.268 175.922 176.094 0.160 0.000 1.040 160 V CA -0.875 61.479 62.300 0.090 0.000 0.913 160 V CB 2.062 33.869 31.823 -0.027 0.000 0.992 160 V HN -0.152 nan 8.190 nan 0.000 0.449 161 V N 5.475 125.441 119.914 0.086 0.000 2.604 161 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 161 V C -0.346 175.729 176.094 -0.032 0.000 1.043 161 V CA -0.615 61.628 62.300 -0.095 0.000 0.888 161 V CB 2.017 33.485 31.823 -0.591 0.000 0.995 161 V HN 0.619 nan 8.190 nan 0.000 0.429 162 L N 3.915 125.136 121.223 -0.003 0.000 2.275 162 L HA 0.758 5.098 4.340 -0.000 0.000 0.288 162 L C 0.261 177.115 176.870 -0.027 0.000 1.046 162 L CA -0.328 54.522 54.840 0.015 0.000 0.805 162 L CB 1.558 43.637 42.059 0.035 0.000 1.193 162 L HN 0.788 nan 8.230 nan 0.000 0.426 163 A N 4.172 126.982 122.820 -0.016 0.000 2.291 163 A HA 0.402 4.722 4.320 -0.000 0.000 0.311 163 A C -1.406 176.184 177.584 0.010 0.000 1.224 163 A CA -0.387 51.644 52.037 -0.009 0.000 0.821 163 A CB 0.632 19.616 19.000 -0.027 0.000 1.172 163 A HN 0.565 nan 8.150 nan 0.000 0.494 164 Y N 1.700 121.932 120.300 -0.113 0.000 2.341 164 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 164 Y C -0.099 175.716 175.900 -0.142 0.000 0.997 164 Y CA -0.602 57.429 58.100 -0.115 0.000 1.149 164 Y CB 1.023 39.405 38.460 -0.131 0.000 1.171 164 Y HN 0.678 nan 8.280 nan 0.000 0.494 165 E N 8.995 128.742 120.200 -0.755 0.000 2.731 165 E HA 0.233 4.583 4.350 -0.000 0.000 0.248 165 E C -2.745 173.396 176.600 -0.764 0.000 1.084 165 E CA -2.368 53.566 56.400 -0.777 0.000 0.776 165 E CB 1.080 30.478 29.700 -0.503 0.000 1.404 165 E HN 0.464 nan 8.360 nan 0.000 0.395 166 P HA -0.080 nan 4.420 nan 0.000 0.260 166 P C 1.103 177.895 177.300 -0.847 0.000 1.185 166 P CA 0.206 62.800 63.100 -0.843 0.000 0.763 166 P CB 1.138 32.165 31.700 -1.121 0.000 0.776 167 V N 5.062 124.687 119.914 -0.482 0.000 2.255 167 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 167 V C 2.334 178.303 176.094 -0.209 0.000 1.051 167 V CA 2.096 64.247 62.300 -0.248 0.000 1.018 167 V CB -1.422 30.346 31.823 -0.091 0.000 0.641 167 V HN 0.695 nan 8.190 nan 0.000 0.445 168 W N 0.956 122.235 121.300 -0.035 0.000 2.359 168 W HA -0.095 4.565 4.660 -0.000 0.000 0.275 168 W C 1.927 178.472 176.519 0.043 0.000 1.217 168 W CA 1.050 58.394 57.345 -0.001 0.000 1.196 168 W CB -1.020 28.434 29.460 -0.009 0.000 1.129 168 W HN 0.322 nan 8.180 nan 0.000 0.566 169 A N 0.882 123.382 122.820 -0.534 0.000 2.218 169 A HA 0.216 4.536 4.320 -0.000 0.000 0.209 169 A C 0.908 178.389 177.584 -0.172 0.000 1.168 169 A CA -0.107 51.716 52.037 -0.355 0.000 0.804 169 A CB -0.595 17.948 19.000 -0.761 0.000 0.834 169 A HN 0.200 nan 8.150 nan 0.000 0.482 170 I N 0.150 120.621 120.570 -0.166 0.000 2.452 170 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 170 I C 1.603 177.716 176.117 -0.007 0.000 1.079 170 I CA 0.939 62.187 61.300 -0.088 0.000 1.387 170 I CB 0.620 38.580 38.000 -0.067 0.000 1.404 170 I HN 0.411 nan 8.210 nan 0.000 0.522 171 G N 3.696 112.494 108.800 -0.003 0.000 2.257 171 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 171 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 171 G C 0.486 175.392 174.900 0.010 0.000 0.984 171 G CA 0.648 45.754 45.100 0.009 0.000 0.626 171 G HN 0.707 nan 8.290 nan 0.000 0.540 172 T N -1.878 112.699 114.554 0.037 0.000 2.729 172 T HA 0.509 4.858 4.350 -0.000 0.000 0.298 172 T C 1.668 176.306 174.700 -0.103 0.000 1.013 172 T CA 0.609 62.728 62.100 0.033 0.000 0.957 172 T CB 1.305 70.313 68.868 0.233 0.000 1.130 172 T HN 1.161 nan 8.240 nan 0.000 0.526 173 G N -0.832 107.734 108.800 -0.390 0.000 3.026 173 G HA2 0.252 4.212 3.960 -0.000 0.000 0.208 173 G HA3 0.252 4.212 3.960 -0.000 0.000 0.208 173 G C -0.571 174.076 174.900 -0.422 0.000 1.169 173 G CA -0.231 44.564 45.100 -0.508 0.000 0.788 173 G HN 0.707 nan 8.290 nan 0.000 0.533 174 Y N 0.821 121.185 120.300 0.107 0.000 2.326 174 Y HA 0.536 5.085 4.550 -0.000 0.000 0.329 174 Y C 0.348 176.345 175.900 0.163 0.000 0.973 174 Y CA -1.526 56.669 58.100 0.158 0.000 1.162 174 Y CB 1.320 39.914 38.460 0.224 0.000 1.147 174 Y HN 0.060 nan 8.280 nan 0.000 0.456 175 S N 1.969 117.837 115.700 0.280 0.000 2.722 175 S HA 0.529 4.999 4.470 -0.000 0.000 0.292 175 S C 0.533 175.296 174.600 0.273 0.000 1.135 175 S CA -0.868 57.486 58.200 0.258 0.000 1.003 175 S CB 1.218 64.546 63.200 0.213 0.000 1.067 175 S HN 0.791 nan 8.310 nan 0.000 0.546 176 L N 0.979 122.343 121.223 0.234 0.000 2.156 176 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 176 L C 0.759 177.709 176.870 0.132 0.000 1.095 176 L CA 1.165 56.143 54.840 0.230 0.000 0.770 176 L CB -0.900 41.284 42.059 0.208 0.000 0.914 176 L HN 1.237 nan 8.230 nan 0.000 0.439 177 T N -6.252 108.325 114.554 0.038 0.000 0.542 177 T HA -0.111 4.239 4.350 -0.000 0.000 0.774 177 T C -1.808 172.872 174.700 -0.034 0.000 0.992 177 T CA -0.349 61.759 62.100 0.013 0.000 4.076 177 T CB -1.547 67.350 68.868 0.048 0.000 2.302 177 T HN -0.100 nan 8.240 nan 0.000 0.398 178 P HA -0.194 nan 4.420 nan 0.000 0.219 178 P C 1.837 179.114 177.300 -0.038 0.000 1.158 178 P CA 2.068 65.130 63.100 -0.062 0.000 0.895 178 P CB -0.027 31.647 31.700 -0.043 0.000 0.792 179 Q N -0.826 118.971 119.800 -0.005 0.000 2.016 179 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 179 Q C 2.399 178.423 176.000 0.040 0.000 0.978 179 Q CA 1.564 57.377 55.803 0.016 0.000 0.833 179 Q CB -0.850 27.902 28.738 0.023 0.000 0.895 179 Q HN 0.396 nan 8.270 nan 0.000 0.427 180 Q N -0.390 119.447 119.800 0.061 0.000 2.135 180 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 180 Q C 2.047 178.137 176.000 0.149 0.000 0.981 180 Q CA 1.295 57.166 55.803 0.113 0.000 0.856 180 Q CB -0.255 28.579 28.738 0.159 0.000 0.902 180 Q HN 0.408 nan 8.270 nan 0.000 0.425 181 A N 0.983 123.857 122.820 0.091 0.000 1.873 181 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 181 A C 2.079 179.735 177.584 0.120 0.000 1.186 181 A CA 1.675 53.781 52.037 0.116 0.000 0.616 181 A CB -0.543 18.342 19.000 -0.193 0.000 0.823 181 A HN 0.269 nan 8.150 nan 0.000 0.442 182 Q N 0.144 119.959 119.800 0.026 0.000 2.061 182 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 182 Q C 1.897 177.955 176.000 0.095 0.000 0.984 182 Q CA 2.360 58.186 55.803 0.038 0.000 0.846 182 Q CB -0.462 28.286 28.738 0.017 0.000 0.902 182 Q HN 0.731 nan 8.270 nan 0.000 0.421 183 E N -1.230 119.020 120.200 0.083 0.000 2.147 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 183 E C 1.671 178.310 176.600 0.066 0.000 1.005 183 E CA 1.686 58.130 56.400 0.073 0.000 0.810 183 E CB 0.063 29.801 29.700 0.064 0.000 0.736 183 E HN 0.327 nan 8.360 nan 0.000 0.460 184 V N 0.002 119.954 119.914 0.064 0.000 2.446 184 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 184 V C 2.096 178.167 176.094 -0.037 0.000 1.039 184 V CA 1.601 63.855 62.300 -0.076 0.000 1.045 184 V CB -0.564 31.052 31.823 -0.346 0.000 0.681 184 V HN 0.382 nan 8.190 nan 0.000 0.459 185 H N 0.088 119.134 119.070 -0.039 0.000 2.326 185 H HA -0.181 4.375 4.556 -0.000 0.000 0.301 185 H C 2.436 177.782 175.328 0.030 0.000 1.081 185 H CA 1.879 57.932 56.048 0.009 0.000 1.334 185 H CB 0.230 30.026 29.762 0.057 0.000 1.385 185 H HN 0.535 nan 8.280 nan 0.000 0.504 186 E N 1.535 121.839 120.200 0.174 0.000 2.070 186 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 186 E C 2.101 178.770 176.600 0.114 0.000 1.004 186 E CA 1.596 58.068 56.400 0.120 0.000 0.805 186 E CB 0.102 29.862 29.700 0.101 0.000 0.744 186 E HN 0.285 nan 8.360 nan 0.000 0.451 187 K N -0.235 120.241 120.400 0.126 0.000 2.057 187 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 187 K C 2.210 178.958 176.600 0.248 0.000 1.050 187 K CA 1.202 57.614 56.287 0.208 0.000 0.935 187 K CB -0.046 32.581 32.500 0.211 0.000 0.715 187 K HN 0.172 nan 8.250 nan 0.000 0.439 188 L N 0.190 121.496 121.223 0.138 0.000 2.056 188 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 188 L C 2.597 179.501 176.870 0.055 0.000 1.078 188 L CA 1.110 55.989 54.840 0.065 0.000 0.749 188 L CB -0.302 41.703 42.059 -0.089 0.000 0.901 188 L HN 0.136 nan 8.230 nan 0.000 0.433 189 R N 0.158 120.684 120.500 0.043 0.000 2.083 189 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 189 R C 2.289 178.610 176.300 0.034 0.000 1.137 189 R CA 1.590 57.704 56.100 0.023 0.000 0.951 189 R CB -0.604 29.715 30.300 0.033 0.000 0.851 189 R HN 0.413 nan 8.270 nan 0.000 0.434 190 G N -0.445 108.395 108.800 0.067 0.000 2.442 190 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 190 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 190 G C 1.160 176.086 174.900 0.044 0.000 1.141 190 G CA 0.753 45.886 45.100 0.055 0.000 0.763 190 G HN 0.577 nan 8.290 nan 0.000 0.554 191 W N 0.931 122.122 121.300 -0.181 0.000 2.379 191 W HA 0.060 4.720 4.660 -0.000 0.000 0.307 191 W C 2.392 178.818 176.519 -0.155 0.000 1.200 191 W CA 0.963 58.128 57.345 -0.299 0.000 1.297 191 W CB -0.172 28.881 29.460 -0.678 0.000 1.140 191 W HN 0.110 nan 8.180 nan 0.000 0.507 192 L N 0.796 122.150 121.223 0.219 0.000 2.079 192 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 192 L C 2.686 179.480 176.870 -0.128 0.000 1.081 192 L CA 1.600 56.449 54.840 0.015 0.000 0.752 192 L CB -0.982 40.987 42.059 -0.150 0.000 0.896 192 L HN -0.023 nan 8.230 nan 0.000 0.433 193 K N 0.181 120.522 120.400 -0.099 0.000 2.009 193 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 193 K C 2.353 178.859 176.600 -0.156 0.000 1.049 193 K CA 2.179 58.398 56.287 -0.112 0.000 0.929 193 K CB -0.049 32.406 32.500 -0.074 0.000 0.714 193 K HN 0.417 nan 8.250 nan 0.000 0.440 194 S N -1.039 114.541 115.700 -0.201 0.000 2.406 194 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 194 S C 1.686 176.018 174.600 -0.447 0.000 1.030 194 S CA 0.694 58.714 58.200 -0.299 0.000 0.958 194 S CB -0.342 62.661 63.200 -0.327 0.000 0.811 194 S HN 0.411 nan 8.310 nan 0.000 0.489 195 H N -0.013 118.695 119.070 -0.604 0.000 2.544 195 H HA 0.403 4.959 4.556 -0.000 0.000 0.269 195 H C 1.376 176.478 175.328 -0.377 0.000 0.970 195 H CA 1.006 56.630 56.048 -0.706 0.000 1.219 195 H CB 0.473 29.251 29.762 -1.639 0.000 1.421 195 H HN 0.312 nan 8.280 nan 0.000 0.555 196 V N -1.897 117.911 119.914 -0.177 0.000 3.914 196 V HA 0.274 4.394 4.120 -0.000 0.000 0.187 196 V C 0.157 176.192 176.094 -0.099 0.000 1.258 196 V CA 0.552 62.803 62.300 -0.082 0.000 1.298 196 V CB 0.708 32.475 31.823 -0.094 0.000 1.453 196 V HN 0.374 nan 8.190 nan 0.000 0.553 197 S N -1.232 114.386 115.700 -0.137 0.000 2.656 197 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 197 S C -0.226 174.305 174.600 -0.115 0.000 1.110 197 S CA 0.084 58.219 58.200 -0.108 0.000 0.821 197 S CB 1.471 64.629 63.200 -0.070 0.000 1.099 197 S HN 0.179 nan 8.310 nan 0.000 0.471 198 D N 0.648 120.997 120.400 -0.085 0.000 2.183 198 D HA 0.155 4.795 4.640 -0.000 0.000 0.203 198 D C 1.952 178.211 176.300 -0.068 0.000 0.969 198 D CA 1.641 55.597 54.000 -0.074 0.000 0.842 198 D CB -0.308 40.459 40.800 -0.055 0.000 0.957 198 D HN 0.692 nan 8.370 nan 0.000 0.484 199 A N -0.185 122.600 122.820 -0.059 0.000 1.970 199 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 199 A C 2.458 180.007 177.584 -0.058 0.000 1.170 199 A CA 0.843 52.856 52.037 -0.041 0.000 0.645 199 A CB -0.409 18.579 19.000 -0.020 0.000 0.816 199 A HN 0.172 nan 8.150 nan 0.000 0.447 200 V N -0.205 119.643 119.914 -0.109 0.000 2.379 200 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 200 V C 3.045 178.995 176.094 -0.240 0.000 1.044 200 V CA 1.781 63.955 62.300 -0.210 0.000 1.036 200 V CB -0.983 30.594 31.823 -0.410 0.000 0.664 200 V HN 0.581 nan 8.190 nan 0.000 0.453 201 A N -1.243 121.455 122.820 -0.204 0.000 1.933 201 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 201 A C 2.164 179.698 177.584 -0.083 0.000 1.175 201 A CA 1.615 53.561 52.037 -0.151 0.000 0.628 201 A CB -0.395 18.538 19.000 -0.111 0.000 0.814 201 A HN 0.480 nan 8.150 nan 0.000 0.444 202 Q N -0.294 119.470 119.800 -0.060 0.000 2.389 202 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 202 Q C 2.091 178.088 176.000 -0.005 0.000 0.944 202 Q CA 1.452 57.240 55.803 -0.024 0.000 0.908 202 Q CB 0.077 28.803 28.738 -0.019 0.000 1.002 202 Q HN 0.794 nan 8.270 nan 0.000 0.493 203 S N -2.075 113.618 115.700 -0.011 0.000 2.505 203 S HA 0.140 4.610 4.470 -0.000 0.000 0.216 203 S C 0.796 175.417 174.600 0.035 0.000 1.018 203 S CA -0.347 57.866 58.200 0.022 0.000 0.911 203 S CB 0.378 63.597 63.200 0.033 0.000 0.818 203 S HN -0.036 nan 8.310 nan 0.000 0.497 204 T N 3.512 118.065 114.554 -0.001 0.000 2.817 204 T HA 0.465 4.815 4.350 -0.000 0.000 0.293 204 T C -0.343 174.371 174.700 0.024 0.000 0.964 204 T CA -0.309 61.804 62.100 0.021 0.000 1.085 204 T CB 0.745 69.576 68.868 -0.062 0.000 0.921 204 T HN 0.171 nan 8.240 nan 0.000 0.502 205 R N 2.700 123.220 120.500 0.033 0.000 2.267 205 R HA 0.418 4.758 4.340 -0.000 0.000 0.319 205 R C -0.317 175.982 176.300 -0.002 0.000 1.067 205 R CA -0.113 55.995 56.100 0.014 0.000 0.936 205 R CB 0.035 30.312 30.300 -0.037 0.000 1.006 205 R HN 0.569 nan 8.270 nan 0.000 0.452 206 I N 5.638 126.233 120.570 0.043 0.000 2.330 206 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 206 I C 0.073 176.293 176.117 0.171 0.000 1.001 206 I CA -0.713 60.607 61.300 0.034 0.000 1.193 206 I CB 0.780 38.762 38.000 -0.030 0.000 1.345 206 I HN 0.530 nan 8.210 nan 0.000 0.461 207 I N 3.446 124.089 120.570 0.121 0.000 2.525 207 I HA 0.520 4.690 4.170 -0.000 0.000 0.301 207 I C -0.953 175.360 176.117 0.327 0.000 0.992 207 I CA -0.868 60.537 61.300 0.174 0.000 1.162 207 I CB 1.552 39.569 38.000 0.029 0.000 1.332 207 I HN 0.463 nan 8.210 nan 0.000 0.458 208 Y N 3.678 124.115 120.300 0.228 0.000 2.334 208 Y HA 0.783 5.333 4.550 -0.000 0.000 0.328 208 Y C 0.100 176.141 175.900 0.236 0.000 1.130 208 Y CA -0.247 58.037 58.100 0.307 0.000 1.163 208 Y CB 1.573 40.216 38.460 0.305 0.000 1.207 208 Y HN 0.860 nan 8.280 nan 0.000 0.471 209 G N 1.429 109.772 108.800 -0.761 0.000 2.569 209 G HA2 0.563 4.523 3.960 -0.000 0.000 0.300 209 G HA3 0.563 4.523 3.960 -0.000 0.000 0.300 209 G C -0.709 173.508 174.900 -1.138 0.000 1.269 209 G CA -0.795 43.905 45.100 -0.666 0.000 0.959 209 G HN 1.442 nan 8.290 nan 0.000 0.478 210 G N -0.696 107.772 108.800 -0.554 0.000 2.673 210 G HA2 0.377 4.337 3.960 -0.000 0.000 0.566 210 G HA3 0.377 4.337 3.960 -0.000 0.000 0.566 210 G C 0.285 175.142 174.900 -0.072 0.000 1.170 210 G CA 0.204 45.081 45.100 -0.373 0.000 1.242 210 G HN 1.846 nan 8.290 nan 0.000 0.568 211 S N -1.868 113.811 115.700 -0.036 0.000 3.614 211 S HA -0.212 4.258 4.470 -0.000 0.000 0.360 211 S C 0.885 175.515 174.600 0.050 0.000 1.023 211 S CA 0.768 58.977 58.200 0.015 0.000 1.114 211 S CB -1.184 62.035 63.200 0.030 0.000 0.907 211 S HN 1.750 nan 8.310 nan 0.000 0.470 212 V N 2.327 122.263 119.914 0.037 0.000 2.508 212 V HA 0.518 4.638 4.120 -0.000 0.000 0.281 212 V C 1.010 177.062 176.094 -0.071 0.000 1.041 212 V CA 0.529 62.810 62.300 -0.033 0.000 1.016 212 V CB 1.201 32.945 31.823 -0.131 0.000 0.984 212 V HN 0.698 nan 8.190 nan 0.000 0.478 213 T N 1.364 115.866 114.554 -0.087 0.000 2.907 213 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 213 T C 1.282 175.932 174.700 -0.084 0.000 1.066 213 T CA -0.018 62.047 62.100 -0.058 0.000 1.012 213 T CB 1.742 70.591 68.868 -0.031 0.000 1.184 213 T HN 0.631 nan 8.240 nan 0.000 0.522 214 G N -0.130 108.644 108.800 -0.044 0.000 2.462 214 G HA2 0.025 3.985 3.960 -0.000 0.000 0.220 214 G HA3 0.025 3.985 3.960 -0.000 0.000 0.220 214 G C 1.365 176.243 174.900 -0.036 0.000 1.121 214 G CA 0.674 45.752 45.100 -0.037 0.000 0.758 214 G HN 1.107 nan 8.290 nan 0.000 0.559 215 G N 0.857 109.638 108.800 -0.031 0.000 2.572 215 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 215 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 215 G C 1.390 176.276 174.900 -0.023 0.000 1.133 215 G CA 1.119 46.206 45.100 -0.022 0.000 0.791 215 G HN 0.629 nan 8.290 nan 0.000 0.538 216 N N -0.184 118.493 118.700 -0.039 0.000 2.181 216 N HA -0.040 4.700 4.740 -0.000 0.000 0.207 216 N C 1.811 177.296 175.510 -0.043 0.000 1.182 216 N CA 0.670 53.701 53.050 -0.031 0.000 0.893 216 N CB -0.880 37.598 38.487 -0.015 0.000 1.032 216 N HN 0.297 nan 8.380 nan 0.000 0.513 217 C N -0.265 118.978 119.300 -0.096 0.000 2.457 217 C HA 0.265 4.725 4.460 -0.000 0.000 0.278 217 C C 2.376 177.432 174.990 0.110 0.000 1.309 217 C CA 0.253 59.195 59.018 -0.126 0.000 1.735 217 C CB -1.024 26.517 27.740 -0.331 0.000 1.992 217 C HN 0.175 nan 8.230 nan 0.000 0.493 218 K N 1.262 121.688 120.400 0.044 0.000 2.020 218 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 218 K C 2.329 178.946 176.600 0.028 0.000 1.050 218 K CA 2.151 58.455 56.287 0.028 0.000 0.929 218 K CB -0.273 32.222 32.500 -0.009 0.000 0.714 218 K HN 0.600 nan 8.250 nan 0.000 0.443 219 E N 0.136 120.348 120.200 0.019 0.000 2.077 219 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 219 E C 2.111 178.722 176.600 0.017 0.000 0.989 219 E CA 1.087 57.488 56.400 0.002 0.000 0.800 219 E CB -0.072 29.625 29.700 -0.005 0.000 0.746 219 E HN 0.266 nan 8.360 nan 0.000 0.452 220 L N 0.371 121.647 121.223 0.088 0.000 2.056 220 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 220 L C 2.509 179.450 176.870 0.119 0.000 1.078 220 L CA 1.164 56.074 54.840 0.117 0.000 0.749 220 L CB -0.324 41.912 42.059 0.296 0.000 0.901 220 L HN 0.081 nan 8.230 nan 0.000 0.433 221 A N -1.329 121.642 122.820 0.251 0.000 2.066 221 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 221 A C 2.483 180.047 177.584 -0.032 0.000 1.157 221 A CA 1.507 53.627 52.037 0.138 0.000 0.670 221 A CB -0.520 18.619 19.000 0.232 0.000 0.804 221 A HN 0.394 nan 8.150 nan 0.000 0.453 222 S N -0.494 115.171 115.700 -0.059 0.000 2.399 222 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 222 S C 1.020 175.495 174.600 -0.209 0.000 1.022 222 S CA 0.556 58.675 58.200 -0.135 0.000 0.983 222 S CB -0.447 62.684 63.200 -0.115 0.000 0.803 222 S HN 0.544 nan 8.310 nan 0.000 0.480 223 Q N 0.949 120.651 119.800 -0.164 0.000 2.349 223 Q HA 0.066 4.406 4.340 -0.000 0.000 0.287 223 Q C 0.808 176.723 176.000 -0.143 0.000 1.044 223 Q CA 0.738 56.430 55.803 -0.186 0.000 0.918 223 Q CB 0.120 28.780 28.738 -0.130 0.000 1.242 223 Q HN 0.655 nan 8.270 nan 0.000 0.405 224 H N 0.619 119.676 119.070 -0.021 0.000 2.395 224 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 224 H C 0.229 175.563 175.328 0.010 0.000 1.070 224 H CA 1.037 57.083 56.048 -0.004 0.000 1.356 224 H CB 0.688 30.452 29.762 0.003 0.000 1.401 224 H HN 0.532 nan 8.280 nan 0.000 0.524 225 D N 0.544 121.021 120.400 0.129 0.000 2.427 225 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 225 D C -0.588 175.770 176.300 0.096 0.000 1.157 225 D CA 0.206 54.281 54.000 0.126 0.000 0.828 225 D CB 0.883 41.775 40.800 0.154 0.000 0.974 225 D HN 0.054 nan 8.370 nan 0.000 0.498 226 V N 1.852 121.738 119.914 -0.047 0.000 2.347 226 V HA 0.114 4.234 4.120 -0.000 0.000 0.280 226 V C 0.369 176.452 176.094 -0.019 0.000 1.021 226 V CA -0.417 61.768 62.300 -0.191 0.000 0.847 226 V CB 1.987 33.603 31.823 -0.344 0.000 0.990 226 V HN -0.042 nan 8.190 nan 0.000 0.444 227 D N 3.763 124.177 120.400 0.024 0.000 2.431 227 D HA 0.416 5.056 4.640 -0.000 0.000 0.213 227 D C 0.804 177.006 176.300 -0.163 0.000 1.130 227 D CA 0.890 54.936 54.000 0.077 0.000 0.834 227 D CB 1.659 42.511 40.800 0.088 0.000 0.985 227 D HN 0.754 nan 8.370 nan 0.000 0.504 228 G N -0.013 108.495 108.800 -0.487 0.000 2.373 228 G HA2 0.268 4.228 3.960 -0.000 0.000 0.250 228 G HA3 0.268 4.228 3.960 -0.000 0.000 0.250 228 G C -1.872 172.395 174.900 -1.056 0.000 1.304 228 G CA -0.971 43.470 45.100 -1.098 0.000 0.948 228 G HN 0.003 nan 8.290 nan 0.000 0.474 229 F N -0.785 119.110 119.950 -0.092 0.000 2.601 229 F HA 0.728 5.255 4.527 -0.000 0.000 0.309 229 F C -0.458 175.385 175.800 0.071 0.000 1.089 229 F CA -0.774 57.262 58.000 0.060 0.000 0.940 229 F CB 2.259 41.314 39.000 0.092 0.000 1.273 229 F HN 0.452 nan 8.300 nan 0.000 0.450 230 L N 3.413 124.785 121.223 0.249 0.000 2.280 230 L HA 0.772 5.112 4.340 -0.000 0.000 0.287 230 L C -1.086 175.867 176.870 0.138 0.000 1.023 230 L CA -0.549 54.383 54.840 0.154 0.000 0.819 230 L CB 1.153 43.253 42.059 0.068 0.000 1.212 230 L HN 0.386 nan 8.230 nan 0.000 0.420 231 V N 5.650 125.654 119.914 0.150 0.000 2.448 231 V HA 0.685 4.805 4.120 -0.000 0.000 0.295 231 V C 0.674 176.797 176.094 0.050 0.000 1.025 231 V CA -0.047 62.328 62.300 0.125 0.000 0.859 231 V CB 0.815 32.789 31.823 0.251 0.000 0.988 231 V HN 0.864 nan 8.190 nan 0.000 0.431 232 G N 3.124 111.944 108.800 0.034 0.000 2.964 232 G HA2 0.304 4.264 3.960 -0.000 0.000 0.191 232 G HA3 0.304 4.264 3.960 -0.000 0.000 0.191 232 G C 1.381 176.287 174.900 0.010 0.000 1.978 232 G CA 0.567 45.682 45.100 0.025 0.000 0.861 232 G HN 0.900 nan 8.290 nan 0.000 0.584 233 G N 0.786 109.589 108.800 0.005 0.000 2.442 233 G HA2 0.034 3.994 3.960 -0.000 0.000 0.219 233 G HA3 0.034 3.994 3.960 -0.000 0.000 0.219 233 G C 1.934 176.825 174.900 -0.014 0.000 1.141 233 G CA 1.772 46.868 45.100 -0.007 0.000 0.763 233 G HN 0.796 nan 8.290 nan 0.000 0.554 234 A N 1.148 123.971 122.820 0.004 0.000 2.067 234 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 234 A C 2.672 180.271 177.584 0.025 0.000 1.158 234 A CA 2.133 54.188 52.037 0.030 0.000 0.661 234 A CB -0.542 18.493 19.000 0.059 0.000 0.801 234 A HN 0.728 nan 8.150 nan 0.000 0.452 235 S N 0.087 115.738 115.700 -0.083 0.000 2.423 235 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 235 S C 1.690 176.109 174.600 -0.300 0.000 1.014 235 S CA 1.325 59.273 58.200 -0.421 0.000 0.965 235 S CB -0.650 62.270 63.200 -0.466 0.000 0.785 235 S HN 0.479 nan 8.310 nan 0.000 0.495 236 L N 0.383 121.495 121.223 -0.184 0.000 2.291 236 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 236 L C 1.208 177.989 176.870 -0.149 0.000 1.120 236 L CA 0.593 55.291 54.840 -0.238 0.000 0.799 236 L CB -0.321 41.626 42.059 -0.187 0.000 0.925 236 L HN 0.210 nan 8.230 nan 0.000 0.446 237 K N 0.265 120.626 120.400 -0.065 0.000 2.177 237 K HA 0.240 4.560 4.320 -0.000 0.000 0.238 237 K C -1.511 175.109 176.600 0.034 0.000 1.015 237 K CA -1.683 54.594 56.287 -0.018 0.000 0.922 237 K CB 0.441 32.941 32.500 0.000 0.000 1.127 237 K HN -0.279 nan 8.250 nan 0.000 0.469 238 P HA -0.202 nan 4.420 nan 0.000 0.218 238 P C 0.883 178.232 177.300 0.082 0.000 1.149 238 P CA 1.448 64.579 63.100 0.052 0.000 0.817 238 P CB 0.096 31.811 31.700 0.024 0.000 0.785 239 E N -1.013 119.232 120.200 0.074 0.000 2.515 239 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 239 E C 1.637 178.314 176.600 0.128 0.000 1.071 239 E CA -0.027 56.415 56.400 0.070 0.000 0.880 239 E CB -0.855 28.869 29.700 0.040 0.000 0.828 239 E HN 0.064 nan 8.360 nan 0.000 0.540 240 F N 1.927 121.878 119.950 0.002 0.000 2.154 240 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 240 F C 1.951 177.769 175.800 0.029 0.000 1.087 240 F CA 1.148 59.159 58.000 0.019 0.000 1.274 240 F CB -0.387 38.636 39.000 0.040 0.000 1.009 240 F HN -0.093 nan 8.300 nan 0.000 0.485 241 V N 0.477 120.397 119.914 0.010 0.000 2.287 241 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 241 V C 2.206 178.254 176.094 -0.076 0.000 1.053 241 V CA 2.303 64.555 62.300 -0.080 0.000 1.027 241 V CB -0.738 31.082 31.823 -0.005 0.000 0.646 241 V HN 0.281 nan 8.190 nan 0.000 0.447 242 D N -0.142 120.243 120.400 -0.026 0.000 2.178 242 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 242 D C 2.054 178.347 176.300 -0.012 0.000 0.980 242 D CA 1.319 55.312 54.000 -0.012 0.000 0.842 242 D CB -0.082 40.717 40.800 -0.002 0.000 0.948 242 D HN 0.430 nan 8.370 nan 0.000 0.472 243 I N 0.718 121.266 120.570 -0.037 0.000 2.439 243 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 243 I C 2.400 178.563 176.117 0.077 0.000 1.139 243 I CA 0.501 61.791 61.300 -0.016 0.000 1.438 243 I CB -0.028 37.939 38.000 -0.055 0.000 1.085 243 I HN -0.088 nan 8.210 nan 0.000 0.427 244 I N 0.983 121.489 120.570 -0.107 0.000 2.361 244 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 244 I C 1.294 177.487 176.117 0.127 0.000 1.133 244 I CA 1.185 62.450 61.300 -0.060 0.000 1.413 244 I CB -0.287 37.545 38.000 -0.279 0.000 1.073 244 I HN 0.290 nan 8.210 nan 0.000 0.424 245 N N 0.921 119.660 118.700 0.064 0.000 2.313 245 N HA 0.144 4.884 4.740 -0.000 0.000 0.207 245 N C 1.522 177.058 175.510 0.044 0.000 1.141 245 N CA 0.446 53.541 53.050 0.075 0.000 0.830 245 N CB 0.356 38.867 38.487 0.040 0.000 1.008 245 N HN 0.222 nan 8.380 nan 0.000 0.481 246 A N 0.716 123.589 122.820 0.088 0.000 2.024 246 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 246 A C 2.141 179.642 177.584 -0.138 0.000 1.164 246 A CA 1.379 53.446 52.037 0.050 0.000 0.643 246 A CB -0.121 19.059 19.000 0.299 0.000 0.806 246 A HN 0.165 nan 8.150 nan 0.000 0.451 247 K N -1.486 118.700 120.400 -0.355 0.000 2.356 247 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 247 K C 0.181 176.414 176.600 -0.611 0.000 1.037 247 K CA 0.269 56.215 56.287 -0.568 0.000 1.014 247 K CB 0.122 32.094 32.500 -0.879 0.000 0.815 247 K HN 0.615 nan 8.250 nan 0.000 0.507 248 H N 0.000 119.005 119.070 -0.109 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.007 56.048 -0.069 0.000 1.023 248 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496