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 2f9z_1_C DATA FIRST_RESID -1 DATA SEQUENCE AHMKKVIGIG EYAVMKNPGV IVTLGLGSCV AVCMRDPVAK VGAMAHVMLP DATA SEQUENCE DSGGKTDKPG KYADTAVKTL VEELKKMGAK VERLEAKIAG GASMFESKGM DATA SEQUENCE NIGARNVEAV KKHLKDFGIK LLAEDTGGNR ARSVEYNIET GKLLVRKVXX DATA SEQUENCE XXXLEIKEI 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 -1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 -1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 0 H N 2.163 121.226 119.070 -0.012 0.000 2.697 0 H HA 0.728 5.284 4.556 0.000 0.000 0.270 0 H C -0.139 175.182 175.328 -0.012 0.000 1.188 0 H CA 0.152 56.192 56.048 -0.013 0.000 1.322 0 H CB 0.772 nan 29.762 nan 0.000 1.405 0 H HN 1.070 nan 8.280 nan 0.000 0.502 1 M N 4.008 123.600 119.600 -0.015 0.000 2.350 1 M HA 0.226 4.707 4.480 0.000 0.000 0.338 1 M C -1.111 175.182 176.300 -0.012 0.000 1.559 1 M CA -0.164 55.128 55.300 -0.014 0.000 1.217 1 M CB -0.037 32.553 32.600 -0.017 0.000 1.808 1 M HN 0.393 nan 8.290 nan 0.000 0.458 2 K N 4.340 124.735 120.400 -0.008 0.000 2.207 2 K HA 0.525 4.845 4.320 0.000 0.000 0.255 2 K C -1.077 175.521 176.600 -0.004 0.000 0.941 2 K CA -0.705 55.580 56.287 -0.004 0.000 0.825 2 K CB 1.858 34.358 32.500 -0.000 0.000 1.119 2 K HN 0.435 nan 8.250 nan 0.000 0.430 3 K N 1.013 121.413 120.400 0.000 0.000 2.656 3 K HA 0.246 4.566 4.320 0.000 0.000 0.253 3 K C -1.810 174.795 176.600 0.008 0.000 1.002 3 K CA -0.621 55.665 56.287 -0.002 0.000 0.880 3 K CB 1.311 33.802 32.500 -0.015 0.000 1.232 3 K HN 0.347 nan 8.250 nan 0.000 0.456 4 V N 6.828 126.750 119.914 0.012 0.000 2.427 4 V HA 0.687 4.807 4.120 0.000 0.000 0.286 4 V C -0.205 175.906 176.094 0.028 0.000 1.034 4 V CA -0.646 61.670 62.300 0.026 0.000 0.893 4 V CB 0.580 32.419 31.823 0.026 0.000 0.982 4 V HN 0.754 nan 8.190 nan 0.000 0.452 5 I N 4.327 124.927 120.570 0.050 0.000 2.982 5 I HA 0.981 5.151 4.170 0.000 0.000 0.312 5 I C 0.482 176.637 176.117 0.064 0.000 1.041 5 I CA -0.662 60.669 61.300 0.051 0.000 1.053 5 I CB 1.848 39.885 38.000 0.062 0.000 1.248 5 I HN 0.663 nan 8.210 nan 0.000 0.471 6 G N 1.971 110.768 108.800 -0.004 0.000 2.795 6 G HA2 0.568 4.528 3.960 0.000 0.000 0.267 6 G HA3 0.568 4.528 3.960 0.000 0.000 0.267 6 G C -0.507 174.148 174.900 -0.409 0.000 1.362 6 G CA -0.964 44.070 45.100 -0.111 0.000 1.048 6 G HN 0.526 nan 8.290 nan 0.000 0.547 7 I N 1.266 121.504 120.570 -0.552 0.000 2.664 7 I HA 0.310 4.480 4.170 0.000 0.000 0.284 7 I C 1.493 177.367 176.117 -0.405 0.000 1.154 7 I CA 1.510 62.342 61.300 -0.780 0.000 1.402 7 I CB 0.187 37.956 38.000 -0.385 0.000 1.395 7 I HN 0.954 nan 8.210 nan 0.000 0.545 8 G N 3.572 112.178 108.800 -0.324 0.000 2.179 8 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 8 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 8 G C 0.236 175.113 174.900 -0.039 0.000 0.977 8 G CA -0.108 44.916 45.100 -0.126 0.000 0.641 8 G HN 0.580 nan 8.290 nan 0.000 0.533 9 E N -0.643 119.551 120.200 -0.011 0.000 2.314 9 E HA 0.668 5.018 4.350 0.000 0.000 0.262 9 E C -0.096 176.623 176.600 0.199 0.000 1.093 9 E CA -0.634 55.818 56.400 0.087 0.000 0.908 9 E CB 0.793 30.522 29.700 0.048 0.000 1.091 9 E HN 0.620 nan 8.360 nan 0.000 0.425 10 Y N -0.914 119.389 120.300 0.004 0.000 2.609 10 Y HA 0.804 5.354 4.550 -0.001 0.000 0.342 10 Y C -1.617 174.289 175.900 0.010 0.000 1.058 10 Y CA -1.708 56.397 58.100 0.008 0.000 1.055 10 Y CB 0.922 39.379 38.460 -0.006 0.000 1.292 10 Y HN 0.494 nan 8.280 nan 0.000 0.476 11 A N 1.441 124.005 122.820 -0.427 0.000 2.572 11 A HA 0.778 5.098 4.320 0.000 0.000 0.295 11 A C -2.188 175.165 177.584 -0.385 0.000 1.072 11 A CA -0.707 51.046 52.037 -0.473 0.000 0.691 11 A CB 1.748 20.637 19.000 -0.185 0.000 1.291 11 A HN 0.935 nan 8.150 nan 0.000 0.404 12 V N 2.556 122.274 119.914 -0.327 0.000 2.385 12 V HA 0.419 4.539 4.120 0.000 0.000 0.277 12 V C -0.286 175.754 176.094 -0.091 0.000 1.012 12 V CA 0.054 62.256 62.300 -0.162 0.000 0.832 12 V CB 0.826 32.564 31.823 -0.141 0.000 1.028 12 V HN 0.951 nan 8.190 nan 0.000 0.436 13 M N 3.596 123.168 119.600 -0.047 0.000 2.528 13 M HA 0.544 5.024 4.480 0.000 0.000 0.318 13 M C -0.019 176.272 176.300 -0.016 0.000 1.195 13 M CA -0.311 54.971 55.300 -0.030 0.000 1.000 13 M CB 1.694 34.281 32.600 -0.021 0.000 1.615 13 M HN 0.492 nan 8.290 nan 0.000 0.469 14 K N 1.316 121.704 120.400 -0.019 0.000 2.098 14 K HA 0.149 4.469 4.320 0.000 0.000 0.244 14 K C 0.911 177.496 176.600 -0.024 0.000 1.014 14 K CA -0.456 55.821 56.287 -0.016 0.000 0.917 14 K CB 0.612 33.103 32.500 -0.014 0.000 1.072 14 K HN 0.846 nan 8.250 nan 0.000 0.477 15 N N 1.653 120.338 118.700 -0.026 0.000 2.157 15 N HA -0.204 4.536 4.740 0.000 0.000 0.198 15 N C -1.131 174.351 175.510 -0.047 0.000 0.987 15 N CA 2.445 55.472 53.050 -0.038 0.000 0.899 15 N CB -0.957 37.512 38.487 -0.030 0.000 1.077 15 N HN 0.498 nan 8.380 nan 0.000 0.586 16 P HA 0.019 nan 4.420 nan 0.000 0.226 16 P C 0.720 177.996 177.300 -0.040 0.000 1.153 16 P CA 0.618 63.696 63.100 -0.037 0.000 0.777 16 P CB -0.469 31.215 31.700 -0.027 0.000 0.794 17 G N 0.319 109.096 108.800 -0.038 0.000 2.594 17 G HA2 0.345 4.305 3.960 0.000 0.000 0.243 17 G HA3 0.345 4.305 3.960 0.000 0.000 0.243 17 G C -0.717 174.158 174.900 -0.042 0.000 1.229 17 G CA -0.074 45.006 45.100 -0.033 0.000 0.843 17 G HN 0.026 nan 8.290 nan 0.000 0.578 18 V N 1.920 121.820 119.914 -0.024 0.000 2.532 18 V HA 0.282 4.402 4.120 0.000 0.000 0.294 18 V C -0.162 175.943 176.094 0.017 0.000 1.036 18 V CA -0.511 61.781 62.300 -0.015 0.000 0.876 18 V CB 1.417 33.230 31.823 -0.018 0.000 1.012 18 V HN 0.634 nan 8.190 nan 0.000 0.432 19 I N 5.075 125.680 120.570 0.058 0.000 2.325 19 I HA 0.500 4.670 4.170 0.000 0.000 0.291 19 I C -0.091 176.069 176.117 0.071 0.000 1.019 19 I CA -0.437 60.901 61.300 0.063 0.000 1.302 19 I CB 1.490 39.540 38.000 0.083 0.000 1.401 19 I HN 0.323 nan 8.210 nan 0.000 0.485 20 V N 4.245 124.186 119.914 0.046 0.000 3.096 20 V HA 0.644 4.765 4.120 0.000 0.000 0.319 20 V C 0.084 176.207 176.094 0.048 0.000 1.103 20 V CA -0.551 61.775 62.300 0.043 0.000 1.016 20 V CB 2.005 33.846 31.823 0.031 0.000 1.090 20 V HN 0.778 nan 8.190 nan 0.000 0.449 21 T N 2.303 116.885 114.554 0.047 0.000 4.058 21 T HA 0.326 4.676 4.350 0.000 0.000 0.297 21 T C -0.918 173.820 174.700 0.062 0.000 0.675 21 T CA -0.441 61.706 62.100 0.079 0.000 0.974 21 T CB -0.296 68.643 68.868 0.118 0.000 1.115 21 T HN 0.469 nan 8.240 nan 0.000 0.480 22 L N 2.596 123.859 121.223 0.067 0.000 2.476 22 L HA 0.572 4.912 4.340 0.000 0.000 0.264 22 L C 1.510 178.428 176.870 0.081 0.000 1.224 22 L CA 0.119 54.991 54.840 0.054 0.000 0.821 22 L CB 0.126 42.211 42.059 0.043 0.000 1.101 22 L HN 0.939 nan 8.230 nan 0.000 0.488 23 G N 2.184 111.019 108.800 0.057 0.000 2.392 23 G HA2 -0.249 3.711 3.960 0.000 0.000 0.290 23 G HA3 -0.249 3.711 3.960 0.000 0.000 0.290 23 G C -0.575 174.376 174.900 0.085 0.000 1.032 23 G CA -0.391 44.751 45.100 0.070 0.000 1.269 23 G HN 0.398 nan 8.290 nan 0.000 0.511 24 L N 1.449 122.686 121.223 0.024 0.000 2.272 24 L HA 0.564 4.904 4.340 0.000 0.000 0.284 24 L C 1.471 178.343 176.870 0.004 0.000 1.045 24 L CA 0.024 54.850 54.840 -0.022 0.000 0.842 24 L CB 0.956 42.947 42.059 -0.113 0.000 1.224 24 L HN 0.449 nan 8.230 nan 0.000 0.430 25 G N 0.710 109.534 108.800 0.041 0.000 2.992 25 G HA2 -0.056 3.904 3.960 0.000 0.000 0.195 25 G HA3 -0.056 3.904 3.960 0.000 0.000 0.195 25 G C 1.223 176.141 174.900 0.030 0.000 2.032 25 G CA 0.670 45.797 45.100 0.045 0.000 0.831 25 G HN 0.561 nan 8.290 nan 0.000 0.647 26 S N -1.007 114.721 115.700 0.047 0.000 2.481 26 S HA 0.001 4.471 4.470 0.000 0.000 0.231 26 S C 1.085 175.699 174.600 0.023 0.000 0.996 26 S CA 0.088 58.309 58.200 0.034 0.000 0.942 26 S CB -0.828 62.398 63.200 0.043 0.000 0.768 26 S HN 0.311 nan 8.310 nan 0.000 0.520 27 C N 2.376 121.696 119.300 0.034 0.000 2.662 27 C HA 0.503 4.963 4.460 0.000 0.000 0.420 27 C C 0.623 175.572 174.990 -0.069 0.000 1.314 27 C CA -0.725 58.305 59.018 0.021 0.000 1.963 27 C CB 0.007 27.828 27.740 0.135 0.000 2.686 27 C HN 0.399 nan 8.230 nan 0.000 0.609 28 V N 3.329 123.205 119.914 -0.063 0.000 2.427 28 V HA 0.546 4.666 4.120 0.000 0.000 0.286 28 V C 0.476 176.488 176.094 -0.136 0.000 1.034 28 V CA -0.324 61.925 62.300 -0.085 0.000 0.893 28 V CB 1.486 33.287 31.823 -0.037 0.000 0.982 28 V HN 1.009 nan 8.190 nan 0.000 0.452 29 A N 5.342 128.065 122.820 -0.162 0.000 2.478 29 A HA 0.605 4.925 4.320 0.000 0.000 0.327 29 A C -0.240 177.257 177.584 -0.144 0.000 1.431 29 A CA -0.341 51.592 52.037 -0.174 0.000 1.014 29 A CB 0.012 18.901 19.000 -0.185 0.000 1.143 29 A HN 0.648 nan 8.150 nan 0.000 0.532 30 V N 2.039 121.884 119.914 -0.115 0.000 2.555 30 V HA 0.261 4.381 4.120 0.000 0.000 0.286 30 V C 0.203 176.175 176.094 -0.203 0.000 1.044 30 V CA -0.078 62.147 62.300 -0.125 0.000 1.026 30 V CB 0.209 31.989 31.823 -0.073 0.000 0.981 30 V HN 0.934 nan 8.190 nan 0.000 0.480 31 C N 6.398 125.513 119.300 -0.307 0.000 2.888 31 C HA 0.924 5.384 4.460 0.000 0.000 0.308 31 C C -0.260 174.476 174.990 -0.424 0.000 1.213 31 C CA -0.921 57.748 59.018 -0.582 0.000 1.461 31 C CB 1.309 28.312 27.740 -1.228 0.000 1.934 31 C HN 1.028 nan 8.230 nan 0.000 0.474 32 M N 1.749 121.179 119.600 -0.283 0.000 2.694 32 M HA 0.741 5.221 4.480 0.000 0.000 0.276 32 M C -1.346 175.079 176.300 0.208 0.000 1.167 32 M CA -0.591 54.714 55.300 0.009 0.000 0.849 32 M CB 2.058 34.652 32.600 -0.010 0.000 1.705 32 M HN 0.950 nan 8.290 nan 0.000 0.504 33 R N -0.112 120.512 120.500 0.207 0.000 2.870 33 R HA 0.679 5.019 4.340 0.000 0.000 0.262 33 R C -1.915 174.439 176.300 0.090 0.000 1.112 33 R CA -0.824 55.373 56.100 0.162 0.000 0.976 33 R CB 1.468 31.859 30.300 0.153 0.000 1.261 33 R HN 0.780 nan 8.270 nan 0.000 0.453 34 D N 0.418 120.853 120.400 0.059 0.000 2.421 34 D HA 0.285 4.925 4.640 0.000 0.000 0.254 34 D C -2.023 174.293 176.300 0.026 0.000 1.238 34 D CA -2.098 51.927 54.000 0.042 0.000 0.919 34 D CB 2.216 43.039 40.800 0.038 0.000 1.152 34 D HN 0.230 nan 8.370 nan 0.000 0.552 35 P HA -0.173 nan 4.420 nan 0.000 0.217 35 P C 1.505 178.809 177.300 0.006 0.000 1.148 35 P CA 0.779 63.884 63.100 0.008 0.000 0.834 35 P CB 0.607 32.313 31.700 0.011 0.000 0.783 36 V N -0.149 119.772 119.914 0.012 0.000 2.256 36 V HA -0.125 3.995 4.120 0.000 0.000 0.240 36 V C 2.417 178.516 176.094 0.009 0.000 1.036 36 V CA 2.068 64.374 62.300 0.010 0.000 1.008 36 V CB -1.763 30.068 31.823 0.013 0.000 0.648 36 V HN 0.057 nan 8.190 nan 0.000 0.453 37 A N -0.981 121.847 122.820 0.014 0.000 2.076 37 A HA -0.176 4.144 4.320 0.000 0.000 0.220 37 A C 1.206 178.794 177.584 0.008 0.000 1.160 37 A CA 1.193 53.238 52.037 0.013 0.000 0.653 37 A CB -0.561 18.451 19.000 0.020 0.000 0.801 37 A HN 0.650 nan 8.150 nan 0.000 0.455 38 K N -1.542 118.861 120.400 0.005 0.000 3.244 38 K HA -0.125 4.195 4.320 0.000 0.000 0.270 38 K C -0.453 176.145 176.600 -0.004 0.000 1.016 38 K CA 0.601 56.885 56.287 -0.005 0.000 0.754 38 K CB -2.491 30.003 32.500 -0.010 0.000 1.326 38 K HN 1.023 nan 8.250 nan 0.000 0.465 39 V N -3.671 116.247 119.914 0.007 0.000 3.147 39 V HA 0.983 5.103 4.120 0.000 0.000 0.306 39 V C 0.169 176.287 176.094 0.039 0.000 1.209 39 V CA -0.185 62.124 62.300 0.014 0.000 1.023 39 V CB 2.673 34.506 31.823 0.017 0.000 1.059 39 V HN 0.360 nan 8.190 nan 0.000 0.435 40 G N 0.011 108.844 108.800 0.055 0.000 2.623 40 G HA2 0.982 4.942 3.960 0.000 0.000 0.290 40 G HA3 0.982 4.942 3.960 0.000 0.000 0.290 40 G C -1.108 173.856 174.900 0.107 0.000 1.437 40 G CA -0.179 44.998 45.100 0.127 0.000 0.798 40 G HN 1.848 nan 8.290 nan 0.000 0.488 41 A N 0.088 122.978 122.820 0.116 0.000 2.527 41 A HA 0.936 5.256 4.320 0.000 0.000 0.293 41 A C -0.808 176.778 177.584 0.002 0.000 1.117 41 A CA -0.671 51.390 52.037 0.039 0.000 0.723 41 A CB 2.142 21.158 19.000 0.027 0.000 1.313 41 A HN 1.333 nan 8.150 nan 0.000 0.411 42 M N 0.898 120.487 119.600 -0.018 0.000 2.378 42 M HA 0.684 5.164 4.480 0.000 0.000 0.289 42 M C -1.422 174.891 176.300 0.022 0.000 1.136 42 M CA -0.508 54.763 55.300 -0.049 0.000 0.917 42 M CB 1.984 34.568 32.600 -0.027 0.000 1.669 42 M HN 1.218 nan 8.290 nan 0.000 0.461 43 A N 2.347 125.179 122.820 0.020 0.000 2.386 43 A HA 0.499 4.819 4.320 0.000 0.000 0.311 43 A C -1.702 175.927 177.584 0.076 0.000 1.068 43 A CA -0.526 51.566 52.037 0.092 0.000 0.743 43 A CB 0.865 19.909 19.000 0.072 0.000 1.258 43 A HN 1.018 nan 8.150 nan 0.000 0.429 44 H N 2.237 121.312 119.070 0.008 0.000 2.556 44 H HA 0.456 5.012 4.556 0.000 0.000 0.240 44 H C -0.812 174.496 175.328 -0.033 0.000 1.543 44 H CA -0.499 55.541 56.048 -0.014 0.000 1.287 44 H CB 0.207 29.964 29.762 -0.007 0.000 1.529 44 H HN 0.383 nan 8.280 nan 0.000 0.553 45 V N 6.110 126.086 119.914 0.103 0.000 2.458 45 V HA -0.154 3.966 4.120 0.000 0.000 0.287 45 V C 1.377 177.507 176.094 0.059 0.000 1.009 45 V CA 0.676 63.004 62.300 0.047 0.000 1.091 45 V CB 0.574 32.407 31.823 0.017 0.000 0.960 45 V HN 0.947 nan 8.190 nan 0.000 0.476 46 M N 5.152 124.736 119.600 -0.027 0.000 2.394 46 M HA 0.265 4.745 4.480 0.000 0.000 0.266 46 M C 0.113 176.358 176.300 -0.092 0.000 1.098 46 M CA 1.377 56.642 55.300 -0.058 0.000 1.149 46 M CB 0.377 32.885 32.600 -0.152 0.000 1.369 46 M HN 0.458 nan 8.290 nan 0.000 0.450 47 L N -1.217 119.916 121.223 -0.150 0.000 2.409 47 L HA 0.366 4.706 4.340 0.000 0.000 0.255 47 L C -1.945 174.995 176.870 0.116 0.000 1.027 47 L CA -1.856 52.962 54.840 -0.036 0.000 0.834 47 L CB 1.989 44.007 42.059 -0.069 0.000 1.426 47 L HN -0.171 nan 8.230 nan 0.000 0.411 48 P HA -0.094 nan 4.420 nan 0.000 0.214 48 P C -0.323 177.118 177.300 0.234 0.000 1.162 48 P CA 1.216 64.424 63.100 0.181 0.000 0.874 48 P CB 0.451 32.229 31.700 0.129 0.000 0.784 49 D N -1.814 118.726 120.400 0.233 0.000 2.879 49 D HA 0.214 4.854 4.640 0.000 0.000 0.236 49 D C 1.099 177.234 176.300 -0.274 0.000 1.171 49 D CA -0.499 53.543 54.000 0.069 0.000 0.868 49 D CB 1.594 42.420 40.800 0.043 0.000 1.598 49 D HN -0.184 nan 8.370 nan 0.000 0.497 50 S N 2.229 117.522 115.700 -0.678 0.000 2.414 50 S HA 0.175 4.645 4.470 0.000 0.000 0.227 50 S C 1.813 176.067 174.600 -0.577 0.000 1.022 50 S CA 0.620 58.030 58.200 -1.316 0.000 0.958 50 S CB -0.286 62.374 63.200 -0.899 0.000 0.797 50 S HN 1.207 nan 8.310 nan 0.000 0.493 51 G N 1.105 109.723 108.800 -0.303 0.000 2.198 51 G HA2 0.205 4.165 3.960 0.000 0.000 0.257 51 G HA3 0.205 4.165 3.960 0.000 0.000 0.257 51 G C 0.810 175.626 174.900 -0.139 0.000 1.042 51 G CA 0.163 45.164 45.100 -0.164 0.000 0.791 51 G HN 1.870 nan 8.290 nan 0.000 0.502 52 G N -1.380 107.328 108.800 -0.153 0.000 2.531 52 G HA2 0.165 4.125 3.960 0.000 0.000 0.283 52 G HA3 0.165 4.125 3.960 0.000 0.000 0.283 52 G C -0.153 174.680 174.900 -0.112 0.000 1.068 52 G CA 1.002 46.038 45.100 -0.107 0.000 1.273 52 G HN 1.456 nan 8.290 nan 0.000 0.532 53 K N -0.361 119.952 120.400 -0.144 0.000 2.378 53 K HA 0.883 5.203 4.320 0.000 0.000 0.244 53 K C -0.142 176.423 176.600 -0.058 0.000 1.039 53 K CA -0.533 55.691 56.287 -0.106 0.000 0.863 53 K CB 1.451 33.856 32.500 -0.159 0.000 1.326 53 K HN 0.108 nan 8.250 nan 0.000 0.460 54 T N 2.495 117.038 114.554 -0.018 0.000 2.912 54 T HA 0.524 4.875 4.350 0.000 0.000 0.326 54 T C -1.676 173.040 174.700 0.027 0.000 1.080 54 T CA -0.623 61.477 62.100 -0.001 0.000 1.000 54 T CB 0.268 69.132 68.868 -0.006 0.000 1.008 54 T HN 0.699 nan 8.240 nan 0.000 0.473 55 D N 0.510 120.936 120.400 0.042 0.000 2.738 55 D HA 0.237 4.877 4.640 0.000 0.000 0.308 55 D C -1.036 175.282 176.300 0.031 0.000 1.311 55 D CA -1.195 52.836 54.000 0.051 0.000 0.799 55 D CB 0.475 41.334 40.800 0.098 0.000 1.332 55 D HN 0.305 nan 8.370 nan 0.000 0.441 56 K N 0.074 120.478 120.400 0.006 0.000 2.530 56 K HA 0.079 4.399 4.320 0.000 0.000 0.280 56 K C -1.693 174.881 176.600 -0.044 0.000 1.004 56 K CA -0.671 55.599 56.287 -0.029 0.000 1.071 56 K CB 0.137 32.620 32.500 -0.027 0.000 0.876 56 K HN 0.250 nan 8.250 nan 0.000 0.487 57 P HA -0.191 nan 4.420 nan 0.000 0.218 57 P C 1.328 178.555 177.300 -0.122 0.000 1.148 57 P CA 1.575 64.584 63.100 -0.152 0.000 0.822 57 P CB -0.055 31.457 31.700 -0.314 0.000 0.784 58 G N 0.483 109.209 108.800 -0.123 0.000 2.509 58 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 58 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 58 G C 1.665 176.536 174.900 -0.049 0.000 1.124 58 G CA 0.450 45.532 45.100 -0.031 0.000 0.776 58 G HN 0.323 nan 8.290 nan 0.000 0.547 59 K N -0.837 119.502 120.400 -0.102 0.000 2.209 59 K HA -0.017 4.303 4.320 0.000 0.000 0.204 59 K C -0.373 175.948 176.600 -0.465 0.000 1.048 59 K CA 0.493 56.616 56.287 -0.274 0.000 0.940 59 K CB -0.119 32.187 32.500 -0.323 0.000 0.729 59 K HN 0.381 nan 8.250 nan 0.000 0.451 60 Y N -1.169 119.106 120.300 -0.041 0.000 2.425 60 Y HA 0.344 4.894 4.550 -0.000 0.000 0.344 60 Y C 0.865 176.722 175.900 -0.070 0.000 0.969 60 Y CA -0.650 57.423 58.100 -0.044 0.000 1.052 60 Y CB 1.954 40.382 38.460 -0.054 0.000 1.215 60 Y HN -0.080 nan 8.280 nan 0.000 0.451 61 A N 1.841 124.732 122.820 0.119 0.000 1.869 61 A HA -0.345 3.975 4.320 0.000 0.000 0.218 61 A C 1.763 179.252 177.584 -0.158 0.000 1.203 61 A CA 2.757 54.817 52.037 0.038 0.000 0.638 61 A CB -1.050 18.034 19.000 0.140 0.000 0.831 61 A HN 1.022 nan 8.150 nan 0.000 0.450 62 D N -2.064 118.127 120.400 -0.350 0.000 2.116 62 D HA -0.176 4.464 4.640 0.000 0.000 0.193 62 D C 1.751 177.824 176.300 -0.379 0.000 0.998 62 D CA 2.099 55.613 54.000 -0.810 0.000 0.836 62 D CB -0.697 39.794 40.800 -0.516 0.000 0.951 62 D HN 0.379 nan 8.370 nan 0.000 0.449 63 T N -1.717 112.731 114.554 -0.176 0.000 3.043 63 T HA 0.248 4.598 4.350 0.000 0.000 0.263 63 T C 1.877 176.493 174.700 -0.140 0.000 1.094 63 T CA 0.882 62.908 62.100 -0.123 0.000 1.127 63 T CB -0.433 68.396 68.868 -0.065 0.000 0.905 63 T HN 0.298 nan 8.240 nan 0.000 0.490 64 A N 0.797 123.545 122.820 -0.119 0.000 1.855 64 A HA 0.072 4.392 4.320 0.000 0.000 0.215 64 A C 2.520 180.027 177.584 -0.128 0.000 1.191 64 A CA 1.644 53.613 52.037 -0.113 0.000 0.613 64 A CB -1.342 17.627 19.000 -0.051 0.000 0.829 64 A HN 0.414 nan 8.150 nan 0.000 0.442 65 V N 0.371 120.190 119.914 -0.158 0.000 2.295 65 V HA -0.249 3.871 4.120 0.000 0.000 0.246 65 V C 2.411 178.293 176.094 -0.354 0.000 1.049 65 V CA 2.865 65.037 62.300 -0.212 0.000 1.024 65 V CB -0.551 31.158 31.823 -0.189 0.000 0.648 65 V HN 0.662 nan 8.190 nan 0.000 0.447 66 K N -0.939 119.239 120.400 -0.370 0.000 2.057 66 K HA -0.167 4.153 4.320 0.000 0.000 0.207 66 K C 2.055 178.545 176.600 -0.183 0.000 1.049 66 K CA 2.082 58.154 56.287 -0.359 0.000 0.931 66 K CB -0.329 32.107 32.500 -0.106 0.000 0.714 66 K HN 0.592 nan 8.250 nan 0.000 0.440 67 T N 1.605 116.067 114.554 -0.153 0.000 2.812 67 T HA -0.084 4.266 4.350 0.000 0.000 0.264 67 T C 1.725 176.398 174.700 -0.046 0.000 1.042 67 T CA 0.729 62.755 62.100 -0.124 0.000 1.140 67 T CB -0.069 68.648 68.868 -0.251 0.000 0.870 67 T HN 0.062 nan 8.240 nan 0.000 0.445 68 L N 0.871 122.074 121.223 -0.034 0.000 2.083 68 L HA -0.040 4.300 4.340 0.000 0.000 0.209 68 L C 2.511 179.384 176.870 0.005 0.000 1.083 68 L CA 1.162 56.041 54.840 0.065 0.000 0.752 68 L CB -0.695 41.383 42.059 0.033 0.000 0.899 68 L HN 0.108 nan 8.230 nan 0.000 0.433 69 V N -0.009 119.848 119.914 -0.095 0.000 2.307 69 V HA -0.286 3.834 4.120 0.000 0.000 0.245 69 V C 2.526 178.633 176.094 0.021 0.000 1.045 69 V CA 1.949 64.203 62.300 -0.077 0.000 1.024 69 V CB -0.520 31.154 31.823 -0.248 0.000 0.651 69 V HN 0.700 nan 8.190 nan 0.000 0.449 70 E N 0.053 120.272 120.200 0.031 0.000 2.072 70 E HA -0.292 4.058 4.350 0.000 0.000 0.191 70 E C 2.038 178.675 176.600 0.062 0.000 0.985 70 E CA 1.569 58.007 56.400 0.062 0.000 0.801 70 E CB -0.370 29.366 29.700 0.060 0.000 0.750 70 E HN 0.518 nan 8.360 nan 0.000 0.452 71 E N 0.916 121.161 120.200 0.074 0.000 2.110 71 E HA -0.101 4.249 4.350 0.000 0.000 0.193 71 E C 2.036 178.683 176.600 0.078 0.000 0.988 71 E CA 1.037 57.499 56.400 0.104 0.000 0.804 71 E CB -0.157 29.668 29.700 0.208 0.000 0.745 71 E HN 0.398 nan 8.360 nan 0.000 0.458 72 L N -0.124 121.138 121.223 0.067 0.000 2.131 72 L HA -0.073 4.267 4.340 0.000 0.000 0.206 72 L C 2.260 179.157 176.870 0.046 0.000 1.087 72 L CA 1.007 55.877 54.840 0.051 0.000 0.767 72 L CB -0.201 41.886 42.059 0.047 0.000 0.917 72 L HN 0.041 nan 8.230 nan 0.000 0.441 73 K N 0.293 120.723 120.400 0.051 0.000 2.211 73 K HA -0.141 4.179 4.320 0.000 0.000 0.203 73 K C 1.463 178.089 176.600 0.043 0.000 1.050 73 K CA 0.846 57.163 56.287 0.050 0.000 0.945 73 K CB -0.003 32.533 32.500 0.060 0.000 0.732 73 K HN 0.215 nan 8.250 nan 0.000 0.451 74 K N 0.841 121.268 120.400 0.045 0.000 2.665 74 K HA -0.029 4.291 4.320 0.000 0.000 0.196 74 K C 1.179 177.798 176.600 0.032 0.000 1.021 74 K CA 0.592 56.903 56.287 0.039 0.000 1.066 74 K CB -0.026 32.501 32.500 0.045 0.000 0.849 74 K HN 0.315 nan 8.250 nan 0.000 0.500 75 M N -5.771 113.847 119.600 0.030 0.000 3.407 75 M HA 0.243 4.723 4.480 0.000 0.000 0.510 75 M C 0.511 176.824 176.300 0.021 0.000 1.531 75 M CA 0.016 55.330 55.300 0.023 0.000 0.783 75 M CB 1.238 33.850 32.600 0.020 0.000 1.750 75 M HN 0.031 nan 8.290 nan 0.000 0.609 76 G N 1.270 110.085 108.800 0.025 0.000 3.006 76 G HA2 0.104 4.064 3.960 0.000 0.000 0.195 76 G HA3 0.104 4.064 3.960 0.000 0.000 0.195 76 G C 0.270 175.187 174.900 0.028 0.000 1.034 76 G CA -0.144 44.970 45.100 0.024 0.000 0.807 76 G HN 0.897 nan 8.290 nan 0.000 0.469 77 A N 0.423 123.263 122.820 0.033 0.000 2.565 77 A HA 0.536 4.856 4.320 0.000 0.000 0.237 77 A C 0.272 177.881 177.584 0.043 0.000 1.053 77 A CA 1.250 53.310 52.037 0.039 0.000 0.755 77 A CB 0.234 19.261 19.000 0.044 0.000 0.980 77 A HN 0.478 nan 8.150 nan 0.000 0.506 78 K N 2.560 122.986 120.400 0.043 0.000 2.449 78 K HA 0.350 4.670 4.320 0.000 0.000 0.257 78 K C 0.792 177.426 176.600 0.056 0.000 0.989 78 K CA -0.296 56.018 56.287 0.046 0.000 0.916 78 K CB 1.378 33.900 32.500 0.036 0.000 1.136 78 K HN 0.566 nan 8.250 nan 0.000 0.439 79 V N 3.781 123.738 119.914 0.072 0.000 2.311 79 V HA -0.364 3.756 4.120 0.000 0.000 0.256 79 V C 1.068 177.210 176.094 0.080 0.000 1.077 79 V CA 2.467 64.824 62.300 0.094 0.000 1.067 79 V CB -0.032 31.872 31.823 0.136 0.000 0.659 79 V HN 0.894 nan 8.190 nan 0.000 0.451 80 E N -0.340 119.898 120.200 0.062 0.000 2.333 80 E HA -0.130 4.220 4.350 0.000 0.000 0.198 80 E C 2.163 178.791 176.600 0.046 0.000 1.007 80 E CA 1.039 57.469 56.400 0.051 0.000 0.845 80 E CB -0.164 29.559 29.700 0.038 0.000 0.766 80 E HN 0.637 nan 8.360 nan 0.000 0.507 81 R N 0.017 120.544 120.500 0.046 0.000 2.393 81 R HA 0.235 4.575 4.340 0.000 0.000 0.244 81 R C -0.103 176.225 176.300 0.047 0.000 0.920 81 R CA -0.188 55.937 56.100 0.041 0.000 1.076 81 R CB 0.343 30.664 30.300 0.035 0.000 1.119 81 R HN 0.096 nan 8.270 nan 0.000 0.524 82 L N 2.078 123.334 121.223 0.054 0.000 2.416 82 L HA 0.122 4.462 4.340 0.000 0.000 0.272 82 L C 0.073 176.976 176.870 0.055 0.000 1.161 82 L CA 0.502 55.375 54.840 0.056 0.000 0.845 82 L CB 0.650 42.741 42.059 0.054 0.000 1.119 82 L HN 0.050 nan 8.230 nan 0.000 0.464 83 E N 2.788 123.026 120.200 0.064 0.000 2.218 83 E HA 0.595 4.945 4.350 0.000 0.000 0.263 83 E C -0.955 175.684 176.600 0.066 0.000 0.879 83 E CA -0.640 55.799 56.400 0.065 0.000 0.762 83 E CB 2.202 31.948 29.700 0.076 0.000 1.166 83 E HN 0.655 nan 8.360 nan 0.000 0.415 84 A N 3.246 126.085 122.820 0.032 0.000 2.311 84 A HA 0.777 5.097 4.320 0.000 0.000 0.334 84 A C -0.590 176.982 177.584 -0.020 0.000 1.139 84 A CA -0.601 51.427 52.037 -0.015 0.000 0.830 84 A CB 1.036 20.018 19.000 -0.030 0.000 1.234 84 A HN 0.503 nan 8.150 nan 0.000 0.483 85 K N 0.329 120.675 120.400 -0.090 0.000 2.565 85 K HA 0.512 4.832 4.320 0.000 0.000 0.251 85 K C -1.287 175.240 176.600 -0.121 0.000 0.956 85 K CA -0.070 56.174 56.287 -0.072 0.000 0.809 85 K CB 1.857 34.347 32.500 -0.017 0.000 1.267 85 K HN 0.739 nan 8.250 nan 0.000 0.438 86 I N -0.556 119.971 120.570 -0.073 0.000 2.569 86 I HA 0.942 5.112 4.170 0.000 0.000 0.296 86 I C -1.036 175.046 176.117 -0.058 0.000 1.028 86 I CA -0.994 60.260 61.300 -0.077 0.000 1.082 86 I CB 2.357 40.324 38.000 -0.055 0.000 1.264 86 I HN 0.554 nan 8.210 nan 0.000 0.429 87 A N 4.008 126.786 122.820 -0.071 0.000 2.442 87 A HA 0.950 5.270 4.320 0.000 0.000 0.284 87 A C -0.211 177.330 177.584 -0.073 0.000 1.058 87 A CA 0.163 52.166 52.037 -0.057 0.000 0.738 87 A CB 1.048 20.019 19.000 -0.047 0.000 1.242 87 A HN 1.608 nan 8.150 nan 0.000 0.421 88 G N 0.281 109.048 108.800 -0.054 0.000 2.356 88 G HA2 0.576 4.536 3.960 0.000 0.000 0.266 88 G HA3 0.576 4.536 3.960 0.000 0.000 0.266 88 G C 0.656 175.538 174.900 -0.030 0.000 1.312 88 G CA 0.871 45.938 45.100 -0.056 0.000 0.922 88 G HN 2.434 nan 8.290 nan 0.000 0.480 89 G N -1.051 107.737 108.800 -0.020 0.000 2.225 89 G HA2 0.340 4.300 3.960 0.000 0.000 0.264 89 G HA3 0.340 4.300 3.960 0.000 0.000 0.264 89 G C 0.515 175.415 174.900 0.001 0.000 1.060 89 G CA 1.160 46.258 45.100 -0.003 0.000 0.833 89 G HN 2.274 nan 8.290 nan 0.000 0.498 90 A N -0.383 122.439 122.820 0.003 0.000 2.306 90 A HA 0.836 5.156 4.320 0.000 0.000 0.314 90 A C 0.721 178.316 177.584 0.018 0.000 1.164 90 A CA 0.503 52.543 52.037 0.004 0.000 0.822 90 A CB 1.495 20.493 19.000 -0.002 0.000 1.130 90 A HN 1.414 nan 8.150 nan 0.000 0.496 91 S N 2.596 118.305 115.700 0.014 0.000 2.457 91 S HA 0.350 4.820 4.470 0.000 0.000 0.216 91 S C 1.004 175.611 174.600 0.011 0.000 1.392 91 S CA -0.525 57.692 58.200 0.029 0.000 1.102 91 S CB -0.634 62.581 63.200 0.025 0.000 1.114 91 S HN 0.629 nan 8.310 nan 0.000 0.484 92 M N 2.348 121.956 119.600 0.013 0.000 2.074 92 M HA 0.095 4.575 4.480 0.000 0.000 0.259 92 M C 0.117 176.321 176.300 -0.160 0.000 1.079 92 M CA 1.543 56.786 55.300 -0.095 0.000 1.119 92 M CB -0.249 32.285 32.600 -0.110 0.000 1.297 92 M HN 0.511 nan 8.290 nan 0.000 0.416 93 F N 0.887 120.840 119.950 0.004 0.000 2.378 93 F HA 0.106 4.633 4.527 -0.000 0.000 0.319 93 F C 0.888 176.690 175.800 0.004 0.000 1.155 93 F CA -0.683 57.319 58.000 0.004 0.000 1.157 93 F CB 0.301 39.303 39.000 0.004 0.000 1.252 93 F HN 0.005 nan 8.300 nan 0.000 0.550 94 E N 0.956 121.282 120.200 0.209 0.000 2.217 94 E HA 0.164 4.514 4.350 0.000 0.000 0.279 94 E C -0.882 175.780 176.600 0.104 0.000 1.068 94 E CA -0.004 56.465 56.400 0.115 0.000 0.882 94 E CB 0.773 30.521 29.700 0.080 0.000 1.039 94 E HN 0.477 nan 8.360 nan 0.000 0.418 95 S N 2.942 118.688 115.700 0.076 0.000 2.216 95 S HA 0.190 4.660 4.470 0.000 0.000 0.156 95 S C -0.057 174.567 174.600 0.040 0.000 1.665 95 S CA -1.135 57.099 58.200 0.056 0.000 1.262 95 S CB 0.277 63.513 63.200 0.060 0.000 1.207 95 S HN 0.350 nan 8.310 nan 0.000 0.427 96 K N 1.280 121.700 120.400 0.033 0.000 2.230 96 K HA 0.719 5.039 4.320 0.000 0.000 0.253 96 K C 1.113 177.726 176.600 0.022 0.000 1.008 96 K CA 0.755 57.057 56.287 0.025 0.000 0.910 96 K CB -0.376 32.137 32.500 0.022 0.000 0.994 96 K HN 0.705 nan 8.250 nan 0.000 0.495 97 G N 1.373 110.185 108.800 0.019 0.000 2.554 97 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 97 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 97 G C -0.248 174.664 174.900 0.019 0.000 1.172 97 G CA 0.096 45.206 45.100 0.017 0.000 0.950 97 G HN 1.227 nan 8.290 nan 0.000 0.557 98 M N 0.738 120.350 119.600 0.020 0.000 2.628 98 M HA 0.524 5.004 4.480 0.000 0.000 0.326 98 M C -0.066 176.249 176.300 0.026 0.000 1.613 98 M CA 0.252 55.565 55.300 0.023 0.000 1.387 98 M CB -0.142 32.472 32.600 0.024 0.000 1.761 98 M HN 0.380 nan 8.290 nan 0.000 0.459 99 N N 4.181 122.896 118.700 0.025 0.000 2.421 99 N HA 0.191 4.931 4.740 0.000 0.000 0.260 99 N C 1.134 176.661 175.510 0.029 0.000 1.173 99 N CA -0.259 52.808 53.050 0.027 0.000 0.960 99 N CB 0.392 38.893 38.487 0.024 0.000 1.273 99 N HN 0.813 nan 8.380 nan 0.000 0.497 100 I N 0.129 120.719 120.570 0.032 0.000 2.423 100 I HA -0.067 4.103 4.170 0.000 0.000 0.254 100 I C 1.876 178.013 176.117 0.032 0.000 1.151 100 I CA 1.065 62.386 61.300 0.034 0.000 1.421 100 I CB -0.502 37.517 38.000 0.032 0.000 1.079 100 I HN 0.417 nan 8.210 nan 0.000 0.431 101 G N 1.127 109.945 108.800 0.030 0.000 2.434 101 G HA2 -0.097 3.864 3.960 0.000 0.000 0.214 101 G HA3 -0.097 3.864 3.960 0.000 0.000 0.214 101 G C 1.860 176.772 174.900 0.020 0.000 1.202 101 G CA 0.966 46.080 45.100 0.024 0.000 0.788 101 G HN 0.539 nan 8.290 nan 0.000 0.539 102 A N 0.763 123.594 122.820 0.019 0.000 1.877 102 A HA -0.003 4.317 4.320 0.000 0.000 0.216 102 A C 2.409 180.006 177.584 0.021 0.000 1.186 102 A CA 1.680 53.727 52.037 0.017 0.000 0.620 102 A CB -0.462 18.547 19.000 0.015 0.000 0.822 102 A HN 0.327 nan 8.150 nan 0.000 0.443 103 R N -0.236 120.280 120.500 0.027 0.000 2.139 103 R HA -0.148 4.192 4.340 0.000 0.000 0.243 103 R C 2.024 178.351 176.300 0.045 0.000 1.145 103 R CA 1.598 57.719 56.100 0.035 0.000 0.976 103 R CB -0.463 29.860 30.300 0.040 0.000 0.866 103 R HN 0.699 nan 8.270 nan 0.000 0.449 104 N N -0.269 118.456 118.700 0.042 0.000 2.106 104 N HA -0.142 4.598 4.740 0.000 0.000 0.188 104 N C 1.781 177.316 175.510 0.042 0.000 1.029 104 N CA 1.307 54.386 53.050 0.048 0.000 0.848 104 N CB 0.063 38.569 38.487 0.032 0.000 1.007 104 N HN -0.010 nan 8.380 nan 0.000 0.423 105 V N 1.719 121.648 119.914 0.025 0.000 2.255 105 V HA -0.268 3.852 4.120 0.000 0.000 0.247 105 V C 2.353 178.459 176.094 0.020 0.000 1.051 105 V CA 1.853 64.163 62.300 0.016 0.000 1.018 105 V CB -0.748 31.079 31.823 0.007 0.000 0.641 105 V HN 0.415 nan 8.190 nan 0.000 0.445 106 E N 0.665 120.876 120.200 0.019 0.000 2.058 106 E HA -0.264 4.086 4.350 0.000 0.000 0.194 106 E C 2.200 178.805 176.600 0.008 0.000 0.997 106 E CA 1.649 58.055 56.400 0.010 0.000 0.801 106 E CB -0.286 29.419 29.700 0.009 0.000 0.746 106 E HN 0.540 nan 8.360 nan 0.000 0.450 107 A N 0.591 123.433 122.820 0.037 0.000 1.972 107 A HA -0.109 4.211 4.320 0.000 0.000 0.219 107 A C 2.370 180.033 177.584 0.132 0.000 1.169 107 A CA 1.404 53.480 52.037 0.066 0.000 0.635 107 A CB -0.449 18.639 19.000 0.146 0.000 0.810 107 A HN 0.251 nan 8.150 nan 0.000 0.446 108 V N -0.103 119.881 119.914 0.117 0.000 2.591 108 V HA -0.175 3.945 4.120 0.000 0.000 0.249 108 V C 2.223 178.363 176.094 0.077 0.000 1.053 108 V CA 2.050 64.426 62.300 0.126 0.000 1.068 108 V CB -0.505 31.353 31.823 0.060 0.000 0.689 108 V HN 0.540 nan 8.190 nan 0.000 0.462 109 K N 0.190 120.609 120.400 0.032 0.000 2.366 109 K HA -0.103 4.217 4.320 0.000 0.000 0.198 109 K C 2.125 178.724 176.600 -0.002 0.000 1.044 109 K CA 0.653 56.949 56.287 0.015 0.000 0.973 109 K CB -0.026 32.477 32.500 0.005 0.000 0.767 109 K HN 0.405 nan 8.250 nan 0.000 0.475 110 K N 1.184 121.553 120.400 -0.052 0.000 1.973 110 K HA -0.163 4.157 4.320 0.000 0.000 0.210 110 K C 1.648 178.173 176.600 -0.124 0.000 1.045 110 K CA 1.621 57.821 56.287 -0.145 0.000 0.937 110 K CB -0.172 32.144 32.500 -0.307 0.000 0.721 110 K HN 0.195 nan 8.250 nan 0.000 0.438 111 H N 0.748 119.869 119.070 0.084 0.000 2.456 111 H HA -0.048 4.508 4.556 0.000 0.000 0.296 111 H C 2.037 177.470 175.328 0.174 0.000 1.079 111 H CA 1.530 57.668 56.048 0.150 0.000 1.322 111 H CB -0.023 29.794 29.762 0.092 0.000 1.388 111 H HN 0.143 nan 8.280 nan 0.000 0.538 112 L N 0.214 121.536 121.223 0.165 0.000 2.141 112 L HA -0.143 4.197 4.340 0.000 0.000 0.209 112 L C 2.386 179.336 176.870 0.133 0.000 1.094 112 L CA 1.187 56.094 54.840 0.112 0.000 0.763 112 L CB -0.196 41.894 42.059 0.053 0.000 0.908 112 L HN 0.225 nan 8.230 nan 0.000 0.437 113 K N -0.233 120.226 120.400 0.099 0.000 2.076 113 K HA -0.130 4.190 4.320 0.000 0.000 0.204 113 K C 1.454 178.111 176.600 0.095 0.000 1.051 113 K CA 1.021 57.352 56.287 0.073 0.000 0.949 113 K CB 0.120 32.638 32.500 0.028 0.000 0.726 113 K HN 0.163 nan 8.250 nan 0.000 0.443 114 D N -0.415 120.056 120.400 0.120 0.000 2.378 114 D HA -0.096 4.544 4.640 0.000 0.000 0.222 114 D C 0.785 177.131 176.300 0.076 0.000 0.980 114 D CA 0.844 54.896 54.000 0.085 0.000 0.907 114 D CB 0.157 41.032 40.800 0.124 0.000 0.899 114 D HN 0.138 nan 8.370 nan 0.000 0.527 115 F N -0.513 119.459 119.950 0.037 0.000 2.704 115 F HA 0.245 4.773 4.527 0.001 0.000 0.304 115 F C 1.589 177.405 175.800 0.027 0.000 1.094 115 F CA 0.177 58.199 58.000 0.037 0.000 1.275 115 F CB 0.822 39.851 39.000 0.047 0.000 1.073 115 F HN -0.063 nan 8.300 nan 0.000 0.586 116 G N 1.945 110.847 108.800 0.171 0.000 2.212 116 G HA2 -0.286 3.674 3.960 0.000 0.000 0.255 116 G HA3 -0.286 3.674 3.960 0.000 0.000 0.255 116 G C -0.138 174.827 174.900 0.109 0.000 1.062 116 G CA -0.097 45.065 45.100 0.104 0.000 0.815 116 G HN 0.301 nan 8.290 nan 0.000 0.497 117 I N 0.175 120.817 120.570 0.120 0.000 2.359 117 I HA 0.326 4.496 4.170 0.000 0.000 0.284 117 I C 0.411 176.563 176.117 0.059 0.000 1.018 117 I CA -1.086 60.265 61.300 0.086 0.000 1.173 117 I CB 1.396 39.443 38.000 0.079 0.000 1.326 117 I HN -0.039 nan 8.210 nan 0.000 0.462 118 K N 5.809 126.238 120.400 0.047 0.000 2.295 118 K HA 0.354 4.674 4.320 0.000 0.000 0.270 118 K C -0.587 176.030 176.600 0.029 0.000 1.011 118 K CA -0.026 56.282 56.287 0.036 0.000 0.953 118 K CB 0.671 33.190 32.500 0.032 0.000 0.956 118 K HN 0.535 nan 8.250 nan 0.000 0.477 119 L N 6.383 127.619 121.223 0.022 0.000 2.312 119 L HA 0.084 4.424 4.340 0.000 0.000 0.287 119 L C 0.564 177.445 176.870 0.019 0.000 1.091 119 L CA -0.417 54.433 54.840 0.016 0.000 0.846 119 L CB 0.431 42.495 42.059 0.009 0.000 1.219 119 L HN 0.668 nan 8.230 nan 0.000 0.439 120 L N 3.871 125.109 121.223 0.026 0.000 2.141 120 L HA 0.072 4.412 4.340 0.000 0.000 0.209 120 L C 0.855 177.741 176.870 0.026 0.000 1.094 120 L CA 1.078 55.936 54.840 0.030 0.000 0.763 120 L CB -0.396 41.688 42.059 0.043 0.000 0.908 120 L HN 0.713 nan 8.230 nan 0.000 0.437 121 A N -1.081 121.753 122.820 0.023 0.000 2.586 121 A HA 0.658 4.978 4.320 0.000 0.000 0.291 121 A C -1.381 176.208 177.584 0.008 0.000 1.062 121 A CA -0.523 51.525 52.037 0.018 0.000 0.666 121 A CB 1.042 20.058 19.000 0.027 0.000 1.281 121 A HN 0.129 nan 8.150 nan 0.000 0.421 122 E N 0.350 120.553 120.200 0.004 0.000 2.381 122 E HA 0.525 4.875 4.350 0.000 0.000 0.286 122 E C -1.985 174.612 176.600 -0.005 0.000 0.960 122 E CA -0.663 55.734 56.400 -0.005 0.000 0.793 122 E CB 1.952 31.647 29.700 -0.008 0.000 1.225 122 E HN 0.330 nan 8.360 nan 0.000 0.420 123 D N 2.258 122.652 120.400 -0.010 0.000 2.438 123 D HA 0.375 5.015 4.640 0.000 0.000 0.257 123 D C -1.249 175.041 176.300 -0.016 0.000 1.148 123 D CA 0.033 54.027 54.000 -0.010 0.000 0.902 123 D CB 1.623 42.419 40.800 -0.008 0.000 1.062 123 D HN 0.448 nan 8.370 nan 0.000 0.518 124 T N 0.940 115.486 114.554 -0.013 0.000 2.693 124 T HA 0.734 5.084 4.350 0.000 0.000 0.278 124 T C 0.747 175.441 174.700 -0.010 0.000 0.994 124 T CA 0.414 62.505 62.100 -0.014 0.000 1.033 124 T CB 0.724 69.585 68.868 -0.013 0.000 1.342 124 T HN 0.567 nan 8.240 nan 0.000 0.538 125 G N 0.498 109.293 108.800 -0.007 0.000 2.561 125 G HA2 0.213 4.173 3.960 0.000 0.000 0.289 125 G HA3 0.213 4.173 3.960 0.000 0.000 0.289 125 G C 1.027 175.923 174.900 -0.007 0.000 1.169 125 G CA 0.526 45.623 45.100 -0.004 0.000 0.980 125 G HN 2.368 nan 8.290 nan 0.000 0.550 126 G N -0.754 108.042 108.800 -0.008 0.000 2.806 126 G HA2 0.085 4.045 3.960 0.000 0.000 0.236 126 G HA3 0.085 4.045 3.960 0.000 0.000 0.236 126 G C 0.464 175.356 174.900 -0.013 0.000 1.387 126 G CA 1.160 46.253 45.100 -0.011 0.000 0.884 126 G HN 2.499 nan 8.290 nan 0.000 0.560 127 N N -1.855 116.833 118.700 -0.021 0.000 2.143 127 N HA 0.268 5.008 4.740 0.000 0.000 0.222 127 N C 0.515 175.999 175.510 -0.044 0.000 1.264 127 N CA -0.416 52.616 53.050 -0.030 0.000 0.897 127 N CB 0.752 39.219 38.487 -0.034 0.000 1.092 127 N HN 0.637 nan 8.380 nan 0.000 0.516 128 R N 0.659 121.137 120.500 -0.035 0.000 2.711 128 R HA 0.684 5.024 4.340 0.000 0.000 0.284 128 R C -0.321 175.963 176.300 -0.026 0.000 0.968 128 R CA -0.788 55.289 56.100 -0.039 0.000 0.924 128 R CB 1.612 31.891 30.300 -0.035 0.000 1.162 128 R HN 0.128 nan 8.270 nan 0.000 0.465 129 A N 2.032 124.837 122.820 -0.024 0.000 2.433 129 A HA 0.267 4.587 4.320 0.000 0.000 0.250 129 A C -0.027 177.550 177.584 -0.010 0.000 1.113 129 A CA 0.414 52.446 52.037 -0.008 0.000 0.794 129 A CB 0.354 19.355 19.000 0.002 0.000 1.067 129 A HN 0.695 nan 8.150 nan 0.000 0.510 130 R N -1.484 119.011 120.500 -0.009 0.000 2.739 130 R HA 0.580 4.920 4.340 0.000 0.000 0.271 130 R C -1.405 174.887 176.300 -0.013 0.000 1.010 130 R CA -0.371 55.720 56.100 -0.015 0.000 0.897 130 R CB 2.248 32.532 30.300 -0.026 0.000 1.236 130 R HN 0.780 nan 8.270 nan 0.000 0.466 131 S N 1.162 116.856 115.700 -0.010 0.000 2.571 131 S HA 0.652 5.122 4.470 0.000 0.000 0.284 131 S C -1.130 173.467 174.600 -0.005 0.000 1.128 131 S CA -0.605 57.593 58.200 -0.003 0.000 0.970 131 S CB 1.379 64.583 63.200 0.007 0.000 1.039 131 S HN 0.414 nan 8.310 nan 0.000 0.485 132 V N 1.521 121.432 119.914 -0.005 0.000 3.001 132 V HA 0.822 4.942 4.120 0.000 0.000 0.314 132 V C -1.157 174.956 176.094 0.032 0.000 1.099 132 V CA -0.780 61.524 62.300 0.008 0.000 0.989 132 V CB 1.999 33.816 31.823 -0.010 0.000 1.040 132 V HN 0.882 nan 8.190 nan 0.000 0.434 133 E N 1.557 121.791 120.200 0.057 0.000 2.281 133 E HA 0.290 4.640 4.350 0.000 0.000 0.266 133 E C -2.105 174.574 176.600 0.132 0.000 0.893 133 E CA -0.273 56.171 56.400 0.072 0.000 0.798 133 E CB 2.746 32.469 29.700 0.038 0.000 1.245 133 E HN 0.857 nan 8.360 nan 0.000 0.410 134 Y N 3.108 123.399 120.300 -0.015 0.000 2.454 134 Y HA 0.204 4.753 4.550 -0.001 0.000 0.345 134 Y C -0.101 175.790 175.900 -0.014 0.000 0.970 134 Y CA -0.684 57.407 58.100 -0.015 0.000 1.204 134 Y CB 0.637 39.087 38.460 -0.017 0.000 1.122 134 Y HN 0.494 nan 8.280 nan 0.000 0.514 135 N N 6.159 124.670 118.700 -0.314 0.000 2.415 135 N HA 0.102 4.842 4.740 0.000 0.000 0.246 135 N C 0.792 176.025 175.510 -0.461 0.000 1.078 135 N CA -0.311 52.569 53.050 -0.284 0.000 0.942 135 N CB 0.500 38.884 38.487 -0.171 0.000 1.140 135 N HN 0.643 nan 8.380 nan 0.000 0.501 136 I N 2.328 122.695 120.570 -0.338 0.000 2.264 136 I HA -0.224 3.946 4.170 0.000 0.000 0.248 136 I C 2.024 178.021 176.117 -0.200 0.000 1.111 136 I CA 1.248 62.378 61.300 -0.284 0.000 1.382 136 I CB -1.068 36.860 38.000 -0.120 0.000 1.060 136 I HN 0.755 nan 8.210 nan 0.000 0.418 137 E N 0.911 121.020 120.200 -0.150 0.000 2.110 137 E HA -0.214 4.136 4.350 0.000 0.000 0.193 137 E C 1.836 178.374 176.600 -0.104 0.000 0.988 137 E CA 2.102 58.440 56.400 -0.102 0.000 0.804 137 E CB 0.159 29.814 29.700 -0.076 0.000 0.745 137 E HN 0.592 nan 8.360 nan 0.000 0.458 138 T N -4.544 109.927 114.554 -0.138 0.000 3.003 138 T HA 0.297 4.647 4.350 0.000 0.000 0.261 138 T C 1.309 175.923 174.700 -0.142 0.000 1.003 138 T CA 0.346 62.379 62.100 -0.111 0.000 0.917 138 T CB 0.778 69.595 68.868 -0.084 0.000 1.084 138 T HN 0.274 nan 8.240 nan 0.000 0.522 139 G N 1.502 110.137 108.800 -0.275 0.000 2.225 139 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 139 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 139 G C -0.091 174.690 174.900 -0.198 0.000 1.024 139 G CA 0.311 45.202 45.100 -0.348 0.000 0.784 139 G HN 0.675 nan 8.290 nan 0.000 0.507 140 K N -0.209 120.070 120.400 -0.201 0.000 2.205 140 K HA 0.577 4.898 4.320 0.000 0.000 0.279 140 K C 0.294 176.933 176.600 0.064 0.000 1.027 140 K CA -0.620 55.644 56.287 -0.038 0.000 0.932 140 K CB 0.869 33.343 32.500 -0.044 0.000 1.032 140 K HN 0.093 nan 8.250 nan 0.000 0.466 141 L N 6.135 127.446 121.223 0.146 0.000 2.297 141 L HA 0.334 4.675 4.340 0.000 0.000 0.277 141 L C -1.141 175.778 176.870 0.083 0.000 1.040 141 L CA -0.539 54.410 54.840 0.181 0.000 0.867 141 L CB 0.450 42.605 42.059 0.161 0.000 1.244 141 L HN 0.656 nan 8.230 nan 0.000 0.433 142 L N 6.019 127.281 121.223 0.065 0.000 2.342 142 L HA 0.270 4.610 4.340 0.000 0.000 0.285 142 L C -0.521 176.366 176.870 0.028 0.000 1.095 142 L CA -0.077 54.783 54.840 0.034 0.000 0.843 142 L CB 1.297 43.369 42.059 0.023 0.000 1.201 142 L HN 0.457 nan 8.230 nan 0.000 0.445 143 V N 7.148 127.073 119.914 0.018 0.000 2.459 143 V HA 0.605 4.725 4.120 0.000 0.000 0.295 143 V C -0.474 175.622 176.094 0.003 0.000 1.029 143 V CA -0.552 61.753 62.300 0.008 0.000 0.874 143 V CB 1.766 33.590 31.823 0.002 0.000 0.985 143 V HN 0.912 nan 8.190 nan 0.000 0.438 144 R N 5.341 125.841 120.500 0.001 0.000 2.472 144 R HA 0.538 4.878 4.340 0.000 0.000 0.294 144 R C -1.026 175.272 176.300 -0.004 0.000 1.243 144 R CA -0.784 55.316 56.100 -0.001 0.000 1.023 144 R CB 1.067 31.368 30.300 0.002 0.000 1.157 144 R HN 0.721 nan 8.270 nan 0.000 0.530 145 K N 2.266 122.662 120.400 -0.006 0.000 2.185 145 K HA 0.478 4.798 4.320 0.000 0.000 0.269 145 K C 0.175 176.769 176.600 -0.010 0.000 0.987 145 K CA -0.858 55.423 56.287 -0.010 0.000 0.865 145 K CB 1.966 34.458 32.500 -0.012 0.000 1.090 145 K HN 0.396 nan 8.250 nan 0.000 0.450 153 E N 1.222 121.420 120.200 -0.004 0.000 1.997 153 E HA -0.004 4.346 4.350 0.000 0.000 0.201 153 E C 0.511 177.109 176.600 -0.002 0.000 1.011 153 E CA 1.438 57.836 56.400 -0.004 0.000 0.847 153 E CB 0.219 29.917 29.700 -0.003 0.000 0.787 153 E HN 0.356 nan 8.360 nan 0.000 0.472 154 I N 0.404 120.974 120.570 -0.001 0.000 2.603 154 I HA 0.272 4.442 4.170 0.000 0.000 0.300 154 I C -0.468 175.650 176.117 0.001 0.000 1.017 154 I CA -0.716 60.585 61.300 0.001 0.000 1.098 154 I CB 1.918 39.919 38.000 0.001 0.000 1.279 154 I HN -0.007 nan 8.210 nan 0.000 0.437 155 K N 3.553 123.955 120.400 0.004 0.000 2.587 155 K HA 0.419 4.739 4.320 0.000 0.000 0.256 155 K C -1.609 174.996 176.600 0.010 0.000 0.974 155 K CA -0.762 55.528 56.287 0.005 0.000 0.855 155 K CB 1.439 33.941 32.500 0.004 0.000 1.292 155 K HN 0.468 nan 8.250 nan 0.000 0.444 156 E N 4.892 125.098 120.200 0.011 0.000 2.089 156 E HA 0.224 4.574 4.350 0.000 0.000 0.284 156 E C 0.247 176.860 176.600 0.021 0.000 1.023 156 E CA -0.644 55.766 56.400 0.017 0.000 0.819 156 E CB 0.787 30.494 29.700 0.011 0.000 1.076 156 E HN 0.586 nan 8.360 nan 0.000 0.396 157 I N 0.000 120.588 120.570 0.031 0.000 2.984 157 I HA 0.000 4.170 4.170 0.000 0.000 0.288 157 I CA 0.000 61.319 61.300 0.032 0.000 1.566 157 I CB 0.000 38.016 38.000 0.026 0.000 1.214 157 I HN 0.000 nan 8.210 nan 0.000 0.494