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 2x2d_1_C DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGXHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.047 0.000 1.182 2 V CA 0.000 62.324 62.300 0.040 0.000 1.235 2 V CB 0.000 31.841 31.823 0.030 0.000 1.184 3 N N 4.494 123.230 118.700 0.060 0.000 2.529 3 N HA 0.451 5.192 4.740 0.001 0.000 0.278 3 N C -2.474 173.065 175.510 0.047 0.000 1.146 3 N CA -1.067 52.023 53.050 0.068 0.000 0.980 3 N CB 1.446 39.995 38.487 0.103 0.000 1.124 3 N HN 0.389 nan 8.380 nan 0.000 0.458 4 P HA 0.029 nan 4.420 nan 0.000 0.267 4 P C -0.481 176.846 177.300 0.046 0.000 1.201 4 P CA 0.291 63.420 63.100 0.048 0.000 0.775 4 P CB 0.462 32.196 31.700 0.057 0.000 0.854 5 T N 1.482 116.073 114.554 0.063 0.000 2.879 5 T HA 0.445 4.796 4.350 0.001 0.000 0.290 5 T C -0.501 174.275 174.700 0.126 0.000 0.993 5 T CA -0.361 61.783 62.100 0.074 0.000 0.975 5 T CB 1.046 69.948 68.868 0.058 0.000 0.981 5 T HN 0.023 nan 8.240 nan 0.000 0.439 6 V N 4.274 124.290 119.914 0.169 0.000 2.864 6 V HA 0.794 4.914 4.120 0.001 0.000 0.314 6 V C -0.917 175.319 176.094 0.236 0.000 1.073 6 V CA -0.990 61.428 62.300 0.197 0.000 0.956 6 V CB 1.821 33.770 31.823 0.209 0.000 1.023 6 V HN 0.860 nan 8.190 nan 0.000 0.435 7 F N 1.887 121.912 119.950 0.124 0.000 2.577 7 F HA 0.896 5.424 4.527 0.001 0.000 0.318 7 F C -1.714 174.311 175.800 0.374 0.000 1.065 7 F CA -1.215 56.840 58.000 0.091 0.000 0.929 7 F CB 1.572 40.607 39.000 0.059 0.000 1.237 7 F HN 0.216 nan 8.300 nan 0.000 0.468 8 F N 1.535 121.658 119.950 0.289 0.000 2.507 8 F HA 0.380 4.907 4.527 0.001 0.000 0.325 8 F C -0.602 175.389 175.800 0.318 0.000 1.116 8 F CA -1.569 56.582 58.000 0.251 0.000 0.930 8 F CB 1.632 40.836 39.000 0.340 0.000 1.146 8 F HN 0.448 nan 8.300 nan 0.000 0.447 9 D N 3.873 124.563 120.400 0.483 0.000 2.313 9 D HA 0.310 4.950 4.640 0.001 0.000 0.239 9 D C 0.061 176.487 176.300 0.210 0.000 1.142 9 D CA -0.013 54.168 54.000 0.302 0.000 0.847 9 D CB 1.473 42.426 40.800 0.255 0.000 1.082 9 D HN 0.075 nan 8.370 nan 0.000 0.480 10 I N 1.597 122.266 120.570 0.165 0.000 2.437 10 I HA 0.596 4.767 4.170 0.001 0.000 0.298 10 I C 0.398 176.542 176.117 0.045 0.000 0.984 10 I CA -0.904 60.463 61.300 0.112 0.000 1.214 10 I CB 1.186 39.228 38.000 0.070 0.000 1.365 10 I HN 0.303 nan 8.210 nan 0.000 0.469 11 A N 5.664 128.493 122.820 0.015 0.000 2.539 11 A HA 0.833 5.154 4.320 0.001 0.000 0.296 11 A C -1.436 176.096 177.584 -0.086 0.000 1.073 11 A CA -0.493 51.529 52.037 -0.024 0.000 0.700 11 A CB 1.905 20.906 19.000 0.002 0.000 1.296 11 A HN 0.345 nan 8.150 nan 0.000 0.405 12 V N 1.659 121.492 119.914 -0.135 0.000 2.525 12 V HA 0.410 4.531 4.120 0.001 0.000 0.299 12 V C -0.650 175.362 176.094 -0.137 0.000 1.034 12 V CA -0.342 61.817 62.300 -0.234 0.000 0.863 12 V CB 1.357 32.884 31.823 -0.494 0.000 0.999 12 V HN 1.004 nan 8.190 nan 0.000 0.423 13 D N 4.318 124.661 120.400 -0.096 0.000 2.704 13 D HA -0.182 4.459 4.640 0.001 0.000 0.232 13 D C 1.383 177.667 176.300 -0.027 0.000 1.183 13 D CA 2.125 56.100 54.000 -0.041 0.000 0.647 13 D CB -0.920 39.867 40.800 -0.022 0.000 1.013 13 D HN 1.417 nan 8.370 nan 0.000 0.415 14 G N -0.173 108.612 108.800 -0.025 0.000 2.284 14 G HA2 -0.356 3.604 3.960 0.001 0.000 0.261 14 G HA3 -0.356 3.604 3.960 0.001 0.000 0.261 14 G C 0.135 175.029 174.900 -0.009 0.000 0.997 14 G CA 0.695 45.789 45.100 -0.011 0.000 0.621 14 G HN 0.711 nan 8.290 nan 0.000 0.534 15 E N 1.331 121.520 120.200 -0.018 0.000 2.216 15 E HA 0.595 4.945 4.350 0.001 0.000 0.279 15 E C -2.743 173.849 176.600 -0.013 0.000 0.997 15 E CA -2.516 53.878 56.400 -0.010 0.000 0.817 15 E CB 1.488 31.186 29.700 -0.004 0.000 1.096 15 E HN 0.139 nan 8.360 nan 0.000 0.393 16 P HA -0.127 nan 4.420 nan 0.000 0.264 16 P C -0.430 176.872 177.300 0.002 0.000 1.179 16 P CA 0.039 63.144 63.100 0.009 0.000 0.763 16 P CB 0.484 32.194 31.700 0.016 0.000 0.806 17 L N 2.424 123.649 121.223 0.003 0.000 2.515 17 L HA 0.583 4.924 4.340 0.001 0.000 0.202 17 L C 0.735 177.616 176.870 0.018 0.000 1.056 17 L CA 1.651 56.493 54.840 0.003 0.000 0.847 17 L CB -0.210 41.835 42.059 -0.023 0.000 1.131 17 L HN 0.643 nan 8.230 nan 0.000 0.484 18 G N -0.329 108.487 108.800 0.027 0.000 2.347 18 G HA2 0.196 4.156 3.960 0.001 0.000 0.303 18 G HA3 0.196 4.156 3.960 0.001 0.000 0.303 18 G C -1.652 173.281 174.900 0.055 0.000 1.481 18 G CA -0.718 44.399 45.100 0.029 0.000 0.914 18 G HN 0.220 nan 8.290 nan 0.000 0.638 19 R N -0.154 120.371 120.500 0.043 0.000 2.349 19 R HA 0.719 5.060 4.340 0.001 0.000 0.299 19 R C -0.744 175.567 176.300 0.019 0.000 1.027 19 R CA -0.510 55.636 56.100 0.077 0.000 0.958 19 R CB 1.471 31.792 30.300 0.035 0.000 1.047 19 R HN 0.407 nan 8.270 nan 0.000 0.468 20 V N 3.296 123.220 119.914 0.017 0.000 2.628 20 V HA 0.420 4.541 4.120 0.001 0.000 0.306 20 V C -0.480 175.388 176.094 -0.377 0.000 1.045 20 V CA -0.620 61.556 62.300 -0.206 0.000 0.905 20 V CB 1.861 33.535 31.823 -0.249 0.000 0.997 20 V HN 0.992 nan 8.190 nan 0.000 0.436 21 S N 3.602 118.999 115.700 -0.505 0.000 2.536 21 S HA 0.881 5.351 4.470 0.001 0.000 0.298 21 S C -1.297 172.902 174.600 -0.668 0.000 1.083 21 S CA -0.557 57.356 58.200 -0.479 0.000 0.995 21 S CB 1.702 64.805 63.200 -0.163 0.000 1.058 21 S HN 0.330 nan 8.310 nan 0.000 0.488 22 F N 0.585 120.453 119.950 -0.136 0.000 2.547 22 F HA 0.515 5.042 4.527 0.001 0.000 0.316 22 F C 0.164 175.841 175.800 -0.205 0.000 1.121 22 F CA -0.755 57.108 58.000 -0.229 0.000 0.911 22 F CB 1.958 40.763 39.000 -0.325 0.000 1.179 22 F HN 0.801 nan 8.300 nan 0.000 0.443 23 E N 3.984 124.117 120.200 -0.112 0.000 2.227 23 E HA 0.557 4.908 4.350 0.001 0.000 0.282 23 E C -1.499 174.831 176.600 -0.450 0.000 1.015 23 E CA -0.467 55.818 56.400 -0.192 0.000 0.823 23 E CB 0.935 30.542 29.700 -0.154 0.000 1.081 23 E HN 0.646 nan 8.360 nan 0.000 0.396 24 L N 4.581 125.626 121.223 -0.296 0.000 2.307 24 L HA 0.353 4.694 4.340 0.001 0.000 0.284 24 L C -0.601 176.170 176.870 -0.165 0.000 1.023 24 L CA -0.952 53.703 54.840 -0.309 0.000 0.810 24 L CB 0.909 42.955 42.059 -0.021 0.000 1.231 24 L HN 0.630 nan 8.230 nan 0.000 0.423 25 F N 2.053 122.017 119.950 0.024 0.000 2.640 25 F HA 0.243 4.771 4.527 0.001 0.000 0.354 25 F C 1.417 177.242 175.800 0.041 0.000 1.213 25 F CA -0.583 57.427 58.000 0.017 0.000 1.314 25 F CB -0.172 38.822 39.000 -0.010 0.000 1.679 25 F HN 0.594 nan 8.300 nan 0.000 0.622 26 A N 0.183 123.108 122.820 0.174 0.000 2.121 26 A HA -0.176 4.145 4.320 0.001 0.000 0.218 26 A C 1.997 179.638 177.584 0.095 0.000 1.154 26 A CA 1.578 53.686 52.037 0.118 0.000 0.679 26 A CB -0.450 18.600 19.000 0.084 0.000 0.795 26 A HN 0.517 nan 8.150 nan 0.000 0.458 27 D N 0.050 120.510 120.400 0.101 0.000 2.183 27 D HA -0.127 4.513 4.640 0.001 0.000 0.203 27 D C 1.599 177.930 176.300 0.051 0.000 0.969 27 D CA 1.154 55.191 54.000 0.063 0.000 0.842 27 D CB -0.260 40.570 40.800 0.050 0.000 0.957 27 D HN 0.319 nan 8.370 nan 0.000 0.484 28 K N 0.173 120.617 120.400 0.072 0.000 2.168 28 K HA 0.111 4.431 4.320 0.001 0.000 0.201 28 K C 0.735 177.368 176.600 0.054 0.000 1.049 28 K CA 0.591 56.906 56.287 0.047 0.000 0.974 28 K CB 1.077 33.597 32.500 0.033 0.000 0.792 28 K HN 0.240 nan 8.250 nan 0.000 0.463 29 V N -0.059 119.911 119.914 0.093 0.000 2.383 29 V HA 0.238 4.359 4.120 0.001 0.000 0.261 29 V C -2.227 173.913 176.094 0.076 0.000 0.987 29 V CA -1.507 60.839 62.300 0.077 0.000 0.853 29 V CB 1.286 33.174 31.823 0.109 0.000 1.095 29 V HN -0.130 nan 8.190 nan 0.000 0.461 30 P HA -0.143 nan 4.420 nan 0.000 0.215 30 P C 1.392 178.706 177.300 0.023 0.000 1.153 30 P CA 1.529 64.651 63.100 0.037 0.000 0.853 30 P CB 0.555 32.264 31.700 0.016 0.000 0.788 31 K N -0.782 119.608 120.400 -0.016 0.000 2.103 31 K HA -0.028 4.292 4.320 0.001 0.000 0.204 31 K C 2.189 178.782 176.600 -0.011 0.000 1.052 31 K CA 1.607 57.852 56.287 -0.071 0.000 0.945 31 K CB -0.449 31.873 32.500 -0.297 0.000 0.722 31 K HN 0.119 nan 8.250 nan 0.000 0.443 32 T N 0.818 115.404 114.554 0.054 0.000 2.812 32 T HA -0.086 4.265 4.350 0.001 0.000 0.264 32 T C 1.934 176.592 174.700 -0.070 0.000 1.042 32 T CA 1.211 63.359 62.100 0.080 0.000 1.140 32 T CB -0.140 68.767 68.868 0.065 0.000 0.870 32 T HN 0.262 nan 8.240 nan 0.000 0.445 33 A N 1.502 124.341 122.820 0.033 0.000 1.930 33 A HA -0.090 4.231 4.320 0.001 0.000 0.217 33 A C 2.217 179.862 177.584 0.100 0.000 1.175 33 A CA 1.825 53.929 52.037 0.112 0.000 0.627 33 A CB -0.500 18.584 19.000 0.139 0.000 0.815 33 A HN 0.443 nan 8.150 nan 0.000 0.443 34 E N 0.740 120.975 120.200 0.058 0.000 2.072 34 E HA -0.183 4.168 4.350 0.001 0.000 0.191 34 E C 1.793 178.370 176.600 -0.039 0.000 0.985 34 E CA 1.573 57.989 56.400 0.027 0.000 0.801 34 E CB -0.446 29.282 29.700 0.047 0.000 0.750 34 E HN 0.592 nan 8.360 nan 0.000 0.452 35 N N -0.575 118.089 118.700 -0.059 0.000 2.018 35 N HA -0.210 4.531 4.740 0.001 0.000 0.196 35 N C 1.645 177.128 175.510 -0.045 0.000 1.043 35 N CA 1.800 54.761 53.050 -0.150 0.000 0.856 35 N CB -0.662 37.759 38.487 -0.109 0.000 1.042 35 N HN 0.263 nan 8.380 nan 0.000 0.423 36 F N 1.413 121.304 119.950 -0.099 0.000 2.095 36 F HA -0.084 4.443 4.527 0.001 0.000 0.298 36 F C 2.638 178.431 175.800 -0.011 0.000 1.104 36 F CA 1.524 59.530 58.000 0.010 0.000 1.232 36 F CB -0.362 38.679 39.000 0.069 0.000 0.987 36 F HN 0.044 nan 8.300 nan 0.000 0.475 37 R N 0.365 120.943 120.500 0.131 0.000 2.080 37 R HA -0.186 4.155 4.340 0.001 0.000 0.236 37 R C 2.347 178.554 176.300 -0.155 0.000 1.137 37 R CA 1.505 57.607 56.100 0.003 0.000 0.943 37 R CB -0.788 29.539 30.300 0.044 0.000 0.846 37 R HN 0.380 nan 8.270 nan 0.000 0.431 38 A N 1.247 123.951 122.820 -0.193 0.000 1.902 38 A HA -0.125 4.196 4.320 0.001 0.000 0.217 38 A C 2.275 179.608 177.584 -0.417 0.000 1.181 38 A CA 1.239 53.106 52.037 -0.283 0.000 0.623 38 A CB -0.573 18.245 19.000 -0.303 0.000 0.818 38 A HN 0.362 nan 8.150 nan 0.000 0.443 39 L N -0.318 120.604 121.223 -0.502 0.000 2.191 39 L HA -0.149 4.192 4.340 0.001 0.000 0.212 39 L C 2.605 179.032 176.870 -0.738 0.000 1.103 39 L CA 1.354 55.741 54.840 -0.755 0.000 0.769 39 L CB -0.354 41.081 42.059 -1.040 0.000 0.908 39 L HN 0.322 nan 8.230 nan 0.000 0.438 40 S N -1.037 114.358 115.700 -0.509 0.000 2.436 40 S HA -0.103 4.367 4.470 0.001 0.000 0.228 40 S C 2.030 176.480 174.600 -0.250 0.000 1.014 40 S CA 1.445 59.479 58.200 -0.277 0.000 0.950 40 S CB -0.117 62.975 63.200 -0.181 0.000 0.784 40 S HN 0.621 nan 8.310 nan 0.000 0.504 41 T N -1.060 113.344 114.554 -0.251 0.000 3.067 41 T HA 0.270 4.620 4.350 0.001 0.000 0.261 41 T C 1.561 176.126 174.700 -0.226 0.000 1.110 41 T CA 0.842 62.824 62.100 -0.197 0.000 1.113 41 T CB -0.403 68.375 68.868 -0.151 0.000 0.917 41 T HN 0.499 nan 8.240 nan 0.000 0.499 42 G N 2.622 111.231 108.800 -0.319 0.000 2.249 42 G HA2 -0.332 3.628 3.960 0.001 0.000 0.273 42 G HA3 -0.332 3.628 3.960 0.001 0.000 0.273 42 G C 0.572 175.283 174.900 -0.315 0.000 1.036 42 G CA 0.613 45.502 45.100 -0.353 0.000 0.824 42 G HN 0.828 nan 8.290 nan 0.000 0.504 43 E N -0.551 119.465 120.200 -0.307 0.000 2.274 43 E HA 0.002 4.353 4.350 0.001 0.000 0.194 43 E C 1.726 178.160 176.600 -0.278 0.000 0.996 43 E CA 0.767 57.021 56.400 -0.244 0.000 0.840 43 E CB -0.074 29.509 29.700 -0.195 0.000 0.772 43 E HN 0.433 nan 8.360 nan 0.000 0.491 44 K N 0.203 120.343 120.400 -0.434 0.000 2.387 44 K HA 0.124 4.445 4.320 0.001 0.000 0.198 44 K C 0.698 177.068 176.600 -0.383 0.000 1.022 44 K CA 0.540 56.570 56.287 -0.429 0.000 1.128 44 K CB 1.087 33.245 32.500 -0.571 0.000 0.853 44 K HN 0.357 nan 8.250 nan 0.000 0.523 45 G N 2.050 110.643 108.800 -0.346 0.000 2.141 45 G HA2 -0.248 3.713 3.960 0.001 0.000 0.231 45 G HA3 -0.248 3.713 3.960 0.001 0.000 0.231 45 G C -0.116 174.744 174.900 -0.067 0.000 0.984 45 G CA 0.242 45.252 45.100 -0.151 0.000 0.660 45 G HN 0.365 nan 8.290 nan 0.000 0.525 46 F N -2.765 117.029 119.950 -0.260 0.000 2.693 46 F HA 0.827 5.355 4.527 0.001 0.000 0.309 46 F C 0.397 175.810 175.800 -0.646 0.000 1.129 46 F CA -0.504 57.247 58.000 -0.415 0.000 0.948 46 F CB 0.973 39.764 39.000 -0.350 0.000 1.315 46 F HN 1.255 nan 8.300 nan 0.000 0.447 47 G N 0.344 108.638 108.800 -0.843 0.000 2.398 47 G HA2 0.119 4.080 3.960 0.001 0.000 0.251 47 G HA3 0.119 4.080 3.960 0.001 0.000 0.251 47 G C -1.297 173.173 174.900 -0.716 0.000 1.277 47 G CA -0.379 44.127 45.100 -0.990 0.000 0.927 47 G HN 0.656 nan 8.290 nan 0.000 0.477 48 Y N 0.816 120.917 120.300 -0.333 0.000 2.516 48 Y HA 0.263 4.814 4.550 0.001 0.000 0.291 48 Y C 1.896 177.677 175.900 -0.199 0.000 1.131 48 Y CA 0.613 58.594 58.100 -0.198 0.000 1.281 48 Y CB -0.006 38.295 38.460 -0.266 0.000 1.013 48 Y HN 0.381 nan 8.280 nan 0.000 0.554 49 K N 0.449 120.801 120.400 -0.080 0.000 2.419 49 K HA 0.267 4.587 4.320 0.001 0.000 0.282 49 K C 1.057 177.646 176.600 -0.018 0.000 1.056 49 K CA 1.039 57.285 56.287 -0.069 0.000 1.035 49 K CB -0.247 32.202 32.500 -0.085 0.000 0.921 49 K HN 0.479 nan 8.250 nan 0.000 0.472 50 G N 2.365 111.167 108.800 0.003 0.000 2.194 50 G HA2 -0.295 3.665 3.960 0.001 0.000 0.236 50 G HA3 -0.295 3.665 3.960 0.001 0.000 0.236 50 G C 0.065 175.010 174.900 0.076 0.000 0.987 50 G CA 0.262 45.383 45.100 0.034 0.000 0.635 50 G HN 0.827 nan 8.290 nan 0.000 0.520 51 S N -0.536 115.227 115.700 0.105 0.000 2.686 51 S HA 0.753 5.224 4.470 0.001 0.000 0.270 51 S C 0.698 175.363 174.600 0.108 0.000 1.194 51 S CA 0.011 58.319 58.200 0.181 0.000 0.990 51 S CB 1.680 65.032 63.200 0.254 0.000 1.029 51 S HN 1.755 nan 8.310 nan 0.000 0.560 52 C N -1.337 118.039 119.300 0.127 0.000 2.779 52 C HA 0.812 5.272 4.460 0.001 0.000 0.314 52 C C -0.744 174.265 174.990 0.032 0.000 1.231 52 C CA -1.285 57.808 59.018 0.126 0.000 1.652 52 C CB -0.336 27.497 27.740 0.155 0.000 2.198 52 C HN 0.709 nan 8.230 nan 0.000 0.483 53 F N 2.729 122.697 119.950 0.030 0.000 2.368 53 F HA 0.308 4.836 4.527 0.001 0.000 0.362 53 F C 1.999 177.768 175.800 -0.051 0.000 1.137 53 F CA -0.096 57.869 58.000 -0.058 0.000 1.161 53 F CB 0.258 39.243 39.000 -0.024 0.000 1.265 53 F HN 0.806 nan 8.300 nan 0.000 0.530 54 H N 2.015 121.124 119.070 0.066 0.000 2.553 54 H HA 0.217 4.773 4.556 0.001 0.000 0.265 54 H C 0.329 175.697 175.328 0.067 0.000 0.964 54 H CA -0.051 56.035 56.048 0.063 0.000 1.156 54 H CB 0.410 30.190 29.762 0.029 0.000 1.411 54 H HN 0.490 nan 8.280 nan 0.000 0.558 55 R N 1.175 121.488 120.500 -0.310 0.000 2.575 55 R HA 0.425 4.766 4.340 0.001 0.000 0.292 55 R C -1.800 174.461 176.300 -0.064 0.000 1.246 55 R CA -0.353 55.665 56.100 -0.137 0.000 0.973 55 R CB 0.891 31.079 30.300 -0.187 0.000 1.187 55 R HN 0.109 nan 8.270 nan 0.000 0.478 56 I N 6.377 126.964 120.570 0.028 0.000 2.418 56 I HA 0.397 4.568 4.170 0.001 0.000 0.287 56 I C -0.315 175.846 176.117 0.075 0.000 1.008 56 I CA -0.842 60.490 61.300 0.055 0.000 1.104 56 I CB 2.018 40.070 38.000 0.086 0.000 1.264 56 I HN 0.510 nan 8.210 nan 0.000 0.438 57 I N 8.029 128.653 120.570 0.090 0.000 2.420 57 I HA 0.327 4.498 4.170 0.001 0.000 0.282 57 I C -2.407 173.808 176.117 0.163 0.000 1.019 57 I CA -2.024 59.367 61.300 0.151 0.000 1.130 57 I CB 1.853 40.021 38.000 0.279 0.000 1.262 57 I HN 0.165 nan 8.210 nan 0.000 0.454 58 P HA 0.099 nan 4.420 nan 0.000 0.268 58 P C 0.912 178.292 177.300 0.133 0.000 1.205 58 P CA 0.557 63.719 63.100 0.103 0.000 0.771 58 P CB 0.748 32.484 31.700 0.061 0.000 0.858 59 G N 0.979 109.859 108.800 0.135 0.000 2.189 59 G HA2 -0.333 3.628 3.960 0.001 0.000 0.267 59 G HA3 -0.333 3.628 3.960 0.001 0.000 0.267 59 G C 0.269 175.334 174.900 0.276 0.000 0.975 59 G CA 0.357 45.553 45.100 0.160 0.000 0.644 59 G HN 0.511 nan 8.290 nan 0.000 0.537 60 F N 0.269 120.265 119.950 0.077 0.000 2.199 60 F HA 0.738 5.265 4.527 0.001 0.000 0.244 60 F C 0.559 176.406 175.800 0.078 0.000 1.027 60 F CA 1.302 59.354 58.000 0.087 0.000 1.207 60 F CB 0.203 39.245 39.000 0.070 0.000 1.500 60 F HN 0.456 nan 8.300 nan 0.000 0.622 61 M N -0.337 119.149 119.600 -0.190 0.000 2.790 61 M HA 0.484 4.965 4.480 0.001 0.000 0.272 61 M C -1.930 174.309 176.300 -0.103 0.000 1.168 61 M CA -1.038 54.118 55.300 -0.240 0.000 0.829 61 M CB 1.723 33.992 32.600 -0.552 0.000 1.675 61 M HN -0.024 nan 8.290 nan 0.000 0.505 62 C N 1.302 120.624 119.300 0.036 0.000 2.351 62 C HA 0.815 5.276 4.460 0.001 0.000 0.326 62 C C -0.553 174.565 174.990 0.213 0.000 1.272 62 C CA -0.330 58.768 59.018 0.133 0.000 1.650 62 C CB 0.992 28.820 27.740 0.146 0.000 2.257 62 C HN 0.872 nan 8.230 nan 0.000 0.505 63 Q N 1.725 121.555 119.800 0.049 0.000 2.330 63 Q HA 0.650 4.991 4.340 0.001 0.000 0.269 63 Q C -0.164 175.498 176.000 -0.562 0.000 1.022 63 Q CA -0.044 55.618 55.803 -0.235 0.000 0.796 63 Q CB 1.720 30.273 28.738 -0.309 0.000 1.271 63 Q HN 1.002 nan 8.270 nan 0.000 0.450 64 G N 0.330 108.500 108.800 -1.051 0.000 3.021 64 G HA2 0.616 4.577 3.960 0.001 0.000 0.290 64 G HA3 0.616 4.577 3.960 0.001 0.000 0.290 64 G C 0.178 174.538 174.900 -0.900 0.000 1.291 64 G CA -0.284 44.159 45.100 -1.094 0.000 0.834 64 G HN 1.122 nan 8.290 nan 0.000 0.564 65 G N -0.744 107.783 108.800 -0.456 0.000 2.157 65 G HA2 -0.201 3.760 3.960 0.001 0.000 0.239 65 G HA3 -0.201 3.760 3.960 0.001 0.000 0.239 65 G C 0.109 175.091 174.900 0.138 0.000 0.982 65 G CA 0.643 45.777 45.100 0.057 0.000 0.650 65 G HN 0.893 nan 8.290 nan 0.000 0.527 66 D N 0.886 121.281 120.400 -0.009 0.000 2.522 66 D HA 0.425 5.066 4.640 0.001 0.000 0.218 66 D C 1.503 177.643 176.300 -0.267 0.000 1.149 66 D CA -0.930 52.941 54.000 -0.213 0.000 0.981 66 D CB -0.713 39.910 40.800 -0.294 0.000 1.041 66 D HN 0.332 nan 8.370 nan 0.000 0.518 67 F N 0.880 120.767 119.950 -0.105 0.000 2.780 67 F HA 0.109 4.637 4.527 0.001 0.000 0.299 67 F C 1.796 177.364 175.800 -0.387 0.000 1.146 67 F CA 0.430 58.329 58.000 -0.168 0.000 1.428 67 F CB -0.747 38.280 39.000 0.045 0.000 1.115 67 F HN 0.146 nan 8.300 nan 0.000 0.583 68 T N -1.782 112.448 114.554 -0.540 0.000 2.953 68 T HA 0.177 4.527 4.350 0.001 0.000 0.247 68 T C 1.816 176.261 174.700 -0.424 0.000 1.029 68 T CA 0.484 62.368 62.100 -0.360 0.000 1.144 68 T CB -0.198 68.484 68.868 -0.309 0.000 0.870 68 T HN 0.351 nan 8.240 nan 0.000 0.446 69 R N -0.536 119.681 120.500 -0.473 0.000 2.419 69 R HA 0.269 4.609 4.340 0.001 0.000 0.235 69 R C 0.033 176.253 176.300 -0.133 0.000 0.899 69 R CA 0.006 55.966 56.100 -0.233 0.000 1.048 69 R CB 0.282 30.483 30.300 -0.166 0.000 1.182 69 R HN 0.454 nan 8.270 nan 0.000 0.544 70 H N 0.260 119.251 119.070 -0.133 0.000 2.958 70 H HA -0.130 4.427 4.556 0.001 0.000 0.274 70 H C -0.242 174.947 175.328 -0.231 0.000 1.184 70 H CA 1.274 57.246 56.048 -0.127 0.000 1.143 70 H CB -1.648 28.093 29.762 -0.034 0.000 1.297 70 H HN 0.484 nan 8.280 nan 0.000 0.356 71 N N -1.391 117.116 118.700 -0.322 0.000 2.081 71 N HA 0.239 4.979 4.740 0.001 0.000 0.230 71 N C 1.377 176.542 175.510 -0.575 0.000 1.351 71 N CA 0.792 53.623 53.050 -0.364 0.000 0.840 71 N CB 0.752 39.171 38.487 -0.114 0.000 1.189 71 N HN 0.389 nan 8.380 nan 0.000 0.503 72 G N 0.023 108.384 108.800 -0.733 0.000 2.201 72 G HA2 -0.301 3.659 3.960 0.001 0.000 0.212 72 G HA3 -0.301 3.659 3.960 0.001 0.000 0.212 72 G C 0.821 175.620 174.900 -0.167 0.000 0.994 72 G CA 0.588 45.458 45.100 -0.384 0.000 0.644 72 G HN 0.708 nan 8.290 nan 0.000 0.508 73 T N -1.295 113.153 114.554 -0.175 0.000 3.107 73 T HA 0.569 4.919 4.350 0.001 0.000 0.249 73 T C 1.299 175.919 174.700 -0.133 0.000 1.096 73 T CA 1.249 63.282 62.100 -0.113 0.000 1.012 73 T CB 0.946 69.761 68.868 -0.088 0.000 0.977 73 T HN 1.363 nan 8.240 nan 0.000 0.527 74 G N -0.425 108.261 108.800 -0.191 0.000 3.217 74 G HA2 0.686 4.647 3.960 0.001 0.000 0.213 74 G HA3 0.686 4.647 3.960 0.001 0.000 0.213 74 G C 0.054 174.795 174.900 -0.265 0.000 1.294 74 G CA -0.568 44.394 45.100 -0.230 0.000 0.987 74 G HN 1.080 nan 8.290 nan 0.000 0.584 75 G N -1.136 107.421 108.800 -0.405 0.000 2.650 75 G HA2 0.474 4.435 3.960 0.001 0.000 0.686 75 G HA3 0.474 4.435 3.960 0.001 0.000 0.686 75 G C -0.709 173.970 174.900 -0.369 0.000 1.205 75 G CA 0.032 44.810 45.100 -0.536 0.000 0.781 75 G HN 1.379 nan 8.290 nan 0.000 0.648 76 K N -1.222 118.960 120.400 -0.362 0.000 2.556 76 K HA 0.829 5.150 4.320 0.001 0.000 0.274 76 K C 0.110 176.797 176.600 0.144 0.000 0.966 76 K CA -0.358 55.881 56.287 -0.080 0.000 0.865 76 K CB 1.621 34.037 32.500 -0.139 0.000 1.444 76 K HN 1.543 nan 8.250 nan 0.000 0.433 77 S N 0.336 116.149 115.700 0.190 0.000 2.738 77 S HA 0.343 4.814 4.470 0.001 0.000 0.284 77 S C 1.268 175.930 174.600 0.103 0.000 1.146 77 S CA -0.808 57.520 58.200 0.213 0.000 0.997 77 S CB 0.274 63.693 63.200 0.364 0.000 1.081 77 S HN 0.824 nan 8.310 nan 0.000 0.553 78 I N -2.129 118.319 120.570 -0.204 0.000 3.564 78 I HA 0.188 4.359 4.170 0.001 0.000 0.294 78 I C 0.298 176.147 176.117 -0.446 0.000 1.289 78 I CA 0.396 61.520 61.300 -0.294 0.000 1.325 78 I CB -0.522 37.163 38.000 -0.526 0.000 1.039 78 I HN 0.548 nan 8.210 nan 0.000 0.474 79 Y N 2.209 122.506 120.300 -0.005 0.000 2.458 79 Y HA 0.617 5.168 4.550 0.001 0.000 0.256 79 Y C 1.335 177.257 175.900 0.038 0.000 1.159 79 Y CA -0.136 57.950 58.100 -0.024 0.000 1.261 79 Y CB 0.066 38.463 38.460 -0.105 0.000 1.119 79 Y HN 0.370 nan 8.280 nan 0.000 0.524 80 G N -0.071 108.814 108.800 0.141 0.000 2.318 80 G HA2 -0.166 3.794 3.960 0.001 0.000 0.367 80 G HA3 -0.166 3.794 3.960 0.001 0.000 0.367 80 G C 0.411 175.373 174.900 0.103 0.000 1.260 80 G CA -0.307 44.856 45.100 0.105 0.000 1.055 80 G HN 0.074 nan 8.290 nan 0.000 0.484 81 E N 0.201 120.441 120.200 0.067 0.000 2.048 81 E HA -0.122 4.229 4.350 0.001 0.000 0.202 81 E C 0.602 177.257 176.600 0.093 0.000 1.021 81 E CA 1.618 58.043 56.400 0.041 0.000 0.825 81 E CB -0.107 29.605 29.700 0.020 0.000 0.756 81 E HN 0.348 nan 8.360 nan 0.000 0.454 82 K N -0.637 119.847 120.400 0.141 0.000 2.533 82 K HA 0.364 4.684 4.320 0.001 0.000 0.272 82 K C -0.758 176.019 176.600 0.295 0.000 0.985 82 K CA -0.649 55.745 56.287 0.178 0.000 0.876 82 K CB 1.636 34.167 32.500 0.052 0.000 1.452 82 K HN -0.025 nan 8.250 nan 0.000 0.439 83 F N -1.043 118.956 119.950 0.082 0.000 2.620 83 F HA 0.527 5.054 4.527 0.001 0.000 0.320 83 F C 0.320 176.122 175.800 0.003 0.000 1.069 83 F CA -1.186 56.839 58.000 0.042 0.000 0.953 83 F CB 0.658 39.689 39.000 0.051 0.000 1.322 83 F HN 0.384 nan 8.300 nan 0.000 0.479 84 E N 0.415 120.670 120.200 0.091 0.000 2.392 84 E HA 0.065 4.415 4.350 0.001 0.000 0.256 84 E C -1.066 175.469 176.600 -0.108 0.000 1.145 84 E CA -0.316 56.069 56.400 -0.026 0.000 0.929 84 E CB 0.335 30.038 29.700 0.005 0.000 0.998 84 E HN 0.602 nan 8.360 nan 0.000 0.442 85 D N 1.976 122.292 120.400 -0.141 0.000 2.382 85 D HA -0.018 4.623 4.640 0.001 0.000 0.259 85 D C 0.693 176.835 176.300 -0.262 0.000 1.224 85 D CA 0.228 54.073 54.000 -0.258 0.000 0.894 85 D CB 0.976 41.608 40.800 -0.281 0.000 1.127 85 D HN 0.614 nan 8.370 nan 0.000 0.487 86 E N 2.292 122.354 120.200 -0.229 0.000 2.028 86 E HA -0.157 4.193 4.350 0.001 0.000 0.190 86 E C 0.031 176.507 176.600 -0.207 0.000 0.984 86 E CA 0.824 57.139 56.400 -0.141 0.000 0.800 86 E CB 0.349 30.018 29.700 -0.051 0.000 0.758 86 E HN 0.642 nan 8.360 nan 0.000 0.448 87 N N -2.757 115.740 118.700 -0.337 0.000 3.227 87 N HA 0.118 4.859 4.740 0.001 0.000 0.241 87 N C -1.418 173.787 175.510 -0.508 0.000 1.480 87 N CA -0.674 52.185 53.050 -0.319 0.000 0.886 87 N CB 0.033 38.463 38.487 -0.095 0.000 1.406 87 N HN -0.083 nan 8.380 nan 0.000 0.514 88 F N -0.001 119.973 119.950 0.039 0.000 2.928 88 F HA 0.533 5.061 4.527 0.001 0.000 0.337 88 F C 1.003 176.817 175.800 0.024 0.000 1.259 88 F CA -0.678 57.348 58.000 0.043 0.000 1.267 88 F CB -0.218 38.816 39.000 0.056 0.000 0.986 88 F HN 0.413 nan 8.300 nan 0.000 0.507 89 I N -0.232 120.403 120.570 0.109 0.000 2.252 89 I HA -0.181 3.990 4.170 0.001 0.000 0.245 89 I C 0.847 176.986 176.117 0.036 0.000 1.102 89 I CA 1.117 62.454 61.300 0.061 0.000 1.385 89 I CB -0.072 37.938 38.000 0.016 0.000 1.064 89 I HN 0.049 nan 8.210 nan 0.000 0.414 90 L N 1.169 122.405 121.223 0.023 0.000 2.357 90 L HA 0.330 4.671 4.340 0.001 0.000 0.273 90 L C -0.007 176.840 176.870 -0.037 0.000 1.080 90 L CA -0.431 54.388 54.840 -0.035 0.000 0.803 90 L CB 0.710 42.730 42.059 -0.065 0.000 1.174 90 L HN -0.034 nan 8.230 nan 0.000 0.443 91 K N 0.031 120.385 120.400 -0.077 0.000 2.346 91 K HA 0.414 4.735 4.320 0.001 0.000 0.238 91 K C -0.955 175.542 176.600 -0.172 0.000 1.039 91 K CA -0.989 55.255 56.287 -0.072 0.000 0.861 91 K CB 1.214 33.727 32.500 0.021 0.000 1.278 91 K HN 0.402 nan 8.250 nan 0.000 0.460 92 H N 0.713 119.787 119.070 0.007 0.000 3.014 92 H HA 0.097 4.654 4.556 0.001 0.000 0.266 92 H C 0.542 175.860 175.328 -0.018 0.000 1.455 92 H CA 0.018 56.056 56.048 -0.016 0.000 1.402 92 H CB -0.182 29.548 29.762 -0.053 0.000 1.626 92 H HN 0.527 nan 8.280 nan 0.000 0.520 93 T N -0.426 114.157 114.554 0.049 0.000 3.122 93 T HA 0.442 4.792 4.350 0.001 0.000 0.250 93 T C 1.009 175.737 174.700 0.046 0.000 1.067 93 T CA 0.067 62.190 62.100 0.039 0.000 0.966 93 T CB 0.173 69.047 68.868 0.010 0.000 1.002 93 T HN 0.685 nan 8.240 nan 0.000 0.542 94 G N 1.294 110.130 108.800 0.061 0.000 2.369 94 G HA2 0.342 4.303 3.960 0.001 0.000 0.295 94 G HA3 0.342 4.303 3.960 0.001 0.000 0.295 94 G C -3.351 171.587 174.900 0.064 0.000 1.298 94 G CA -1.174 43.962 45.100 0.061 0.000 0.940 94 G HN 0.092 nan 8.290 nan 0.000 0.536 95 P HA 0.430 nan 4.420 nan 0.000 0.271 95 P C 1.041 178.367 177.300 0.044 0.000 1.218 95 P CA 1.884 65.020 63.100 0.060 0.000 0.780 95 P CB 1.098 32.831 31.700 0.055 0.000 0.901 96 G N 1.904 110.731 108.800 0.046 0.000 2.217 96 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 96 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 96 G C 0.252 175.152 174.900 -0.001 0.000 0.990 96 G CA -0.503 44.617 45.100 0.032 0.000 0.627 96 G HN 0.466 nan 8.290 nan 0.000 0.522 97 I N 1.234 121.795 120.570 -0.015 0.000 2.710 97 I HA 0.269 4.440 4.170 0.001 0.000 0.286 97 I C 0.529 176.510 176.117 -0.226 0.000 1.181 97 I CA -0.142 61.099 61.300 -0.097 0.000 1.430 97 I CB 0.957 38.917 38.000 -0.066 0.000 1.367 97 I HN 0.227 nan 8.210 nan 0.000 0.577 98 L N 7.009 127.957 121.223 -0.459 0.000 2.313 98 L HA 0.508 4.848 4.340 0.001 0.000 0.283 98 L C -0.217 176.074 176.870 -0.965 0.000 1.013 98 L CA 0.384 54.764 54.840 -0.766 0.000 0.816 98 L CB 1.512 42.869 42.059 -1.169 0.000 1.236 98 L HN 0.635 nan 8.230 nan 0.000 0.419 99 S N 4.748 119.978 115.700 -0.785 0.000 2.588 99 S HA 0.694 5.165 4.470 0.001 0.000 0.275 99 S C -0.946 173.605 174.600 -0.080 0.000 1.130 99 S CA -0.817 57.102 58.200 -0.468 0.000 0.855 99 S CB 1.179 63.941 63.200 -0.731 0.000 1.116 99 S HN 0.546 nan 8.310 nan 0.000 0.472 100 M N 3.187 122.982 119.600 0.326 0.000 2.162 100 M HA 0.408 4.889 4.480 0.001 0.000 0.356 100 M C 0.483 177.135 176.300 0.588 0.000 1.303 100 M CA -0.451 55.087 55.300 0.398 0.000 1.116 100 M CB 0.225 32.953 32.600 0.214 0.000 1.632 100 M HN 0.787 nan 8.290 nan 0.000 0.469 101 A N 4.992 128.149 122.820 0.561 0.000 2.407 101 A HA 0.552 4.873 4.320 0.001 0.000 0.248 101 A C 0.182 177.977 177.584 0.351 0.000 1.082 101 A CA -0.313 52.047 52.037 0.539 0.000 0.785 101 A CB 0.028 19.219 19.000 0.317 0.000 1.020 101 A HN 0.944 nan 8.150 nan 0.000 0.489 102 N N -1.238 117.644 118.700 0.303 0.000 2.934 102 N HA 0.580 5.321 4.740 0.001 0.000 0.253 102 N C -0.649 174.915 175.510 0.091 0.000 1.466 102 N CA -0.126 52.995 53.050 0.119 0.000 0.858 102 N CB 1.309 39.812 38.487 0.027 0.000 1.459 102 N HN 0.581 nan 8.380 nan 0.000 0.532 103 A N -0.868 121.975 122.820 0.038 0.000 2.708 103 A HA 0.768 5.088 4.320 0.001 0.000 0.293 103 A C 0.714 178.307 177.584 0.015 0.000 1.303 103 A CA 0.272 52.328 52.037 0.033 0.000 0.949 103 A CB -1.425 17.587 19.000 0.020 0.000 1.121 103 A HN 1.532 nan 8.150 nan 0.000 0.542 104 G N -0.477 108.321 108.800 -0.003 0.000 2.355 104 G HA2 0.206 4.167 3.960 0.001 0.000 0.619 104 G HA3 0.206 4.167 3.960 0.001 0.000 0.619 104 G C -3.563 171.329 174.900 -0.014 0.000 1.337 104 G CA -0.857 44.237 45.100 -0.010 0.000 0.993 104 G HN 0.058 nan 8.290 nan 0.000 0.599 105 P HA 0.237 nan 4.420 nan 0.000 0.268 105 P C 0.133 177.440 177.300 0.011 0.000 1.205 105 P CA 0.216 63.336 63.100 0.033 0.000 0.771 105 P CB 0.236 31.968 31.700 0.053 0.000 0.858 106 N N -0.054 118.645 118.700 -0.002 0.000 2.758 106 N HA -0.128 4.613 4.740 0.001 0.000 0.248 106 N C -0.225 175.246 175.510 -0.064 0.000 1.076 106 N CA 1.500 54.524 53.050 -0.043 0.000 0.696 106 N CB -2.048 36.433 38.487 -0.010 0.000 0.979 106 N HN 0.640 nan 8.380 nan 0.000 0.550 107 T N -3.707 110.795 114.554 -0.088 0.000 3.487 107 T HA 0.161 4.512 4.350 0.001 0.000 0.287 107 T C 0.046 174.673 174.700 -0.122 0.000 1.004 107 T CA -0.654 61.402 62.100 -0.074 0.000 0.977 107 T CB 0.288 69.137 68.868 -0.031 0.000 1.180 107 T HN 0.044 nan 8.240 nan 0.000 0.490 108 N N 1.198 119.719 118.700 -0.298 0.000 2.497 108 N HA 0.437 5.178 4.740 0.001 0.000 0.268 108 N C 0.671 176.028 175.510 -0.254 0.000 1.171 108 N CA 0.436 53.219 53.050 -0.445 0.000 0.948 108 N CB 1.713 39.540 38.487 -1.100 0.000 1.069 108 N HN 0.621 nan 8.380 nan 0.000 0.460 109 G N 0.319 109.121 108.800 0.004 0.000 3.088 109 G HA2 0.059 4.020 3.960 0.001 0.000 0.197 109 G HA3 0.059 4.020 3.960 0.001 0.000 0.197 109 G C 0.583 175.642 174.900 0.266 0.000 1.611 109 G CA 0.043 45.235 45.100 0.153 0.000 0.771 109 G HN 0.514 nan 8.290 nan 0.000 0.789 110 S N -0.690 115.136 115.700 0.210 0.000 2.549 110 S HA 0.259 4.730 4.470 0.001 0.000 0.225 110 S C 0.709 175.616 174.600 0.511 0.000 1.039 110 S CA -0.088 58.351 58.200 0.398 0.000 0.942 110 S CB 0.111 63.547 63.200 0.393 0.000 0.881 110 S HN 0.412 nan 8.310 nan 0.000 0.503 111 Q N 1.357 121.324 119.800 0.278 0.000 2.337 111 Q HA 0.469 4.810 4.340 0.001 0.000 0.270 111 Q C -0.760 175.435 176.000 0.325 0.000 1.002 111 Q CA 0.033 55.952 55.803 0.194 0.000 0.888 111 Q CB 0.454 29.254 28.738 0.103 0.000 1.222 111 Q HN 0.670 nan 8.270 nan 0.000 0.400 112 F N 0.039 120.129 119.950 0.233 0.000 2.664 112 F HA 0.790 5.318 4.527 0.002 0.000 0.317 112 F C -1.303 174.648 175.800 0.252 0.000 1.108 112 F CA -1.699 56.453 58.000 0.255 0.000 0.957 112 F CB 1.101 40.282 39.000 0.301 0.000 1.365 112 F HN 0.407 nan 8.300 nan 0.000 0.475 113 F N -0.190 119.882 119.950 0.202 0.000 2.599 113 F HA 0.850 5.378 4.527 0.002 0.000 0.311 113 F C -1.790 174.108 175.800 0.163 0.000 1.076 113 F CA -1.950 56.094 58.000 0.074 0.000 0.937 113 F CB 1.527 40.454 39.000 -0.122 0.000 1.282 113 F HN 0.465 nan 8.300 nan 0.000 0.460 114 I N 2.565 123.335 120.570 0.335 0.000 2.382 114 I HA 0.334 4.505 4.170 0.001 0.000 0.286 114 I C -0.722 175.508 176.117 0.189 0.000 1.002 114 I CA -0.660 60.759 61.300 0.199 0.000 1.135 114 I CB 1.392 39.569 38.000 0.295 0.000 1.288 114 I HN 0.697 nan 8.210 nan 0.000 0.448 115 C N 3.710 123.098 119.300 0.147 0.000 2.637 115 C HA 0.204 4.665 4.460 0.001 0.000 0.418 115 C C 1.719 176.773 174.990 0.106 0.000 1.319 115 C CA -0.267 58.838 59.018 0.144 0.000 1.949 115 C CB 0.089 27.925 27.740 0.160 0.000 2.639 115 C HN 0.860 nan 8.230 nan 0.000 0.594 116 T N -1.081 113.537 114.554 0.106 0.000 3.174 116 T HA 0.563 4.914 4.350 0.001 0.000 0.269 116 T C 0.073 174.845 174.700 0.120 0.000 1.017 116 T CA 0.363 62.525 62.100 0.102 0.000 0.899 116 T CB 0.050 68.975 68.868 0.096 0.000 1.077 116 T HN 1.068 nan 8.240 nan 0.000 0.552 117 A N 0.691 123.594 122.820 0.140 0.000 2.493 117 A HA 0.688 5.009 4.320 0.001 0.000 0.300 117 A C -1.520 176.141 177.584 0.128 0.000 1.152 117 A CA -1.142 50.980 52.037 0.141 0.000 0.643 117 A CB 0.804 19.916 19.000 0.187 0.000 1.316 117 A HN 0.191 nan 8.150 nan 0.000 0.469 118 K N 1.102 121.573 120.400 0.118 0.000 2.312 118 K HA 0.442 4.762 4.320 0.001 0.000 0.287 118 K C -0.324 176.291 176.600 0.025 0.000 1.062 118 K CA 0.596 56.934 56.287 0.084 0.000 0.934 118 K CB 0.364 32.918 32.500 0.090 0.000 1.027 118 K HN 0.721 nan 8.250 nan 0.000 0.478 119 T N 0.667 115.136 114.554 -0.142 0.000 3.438 119 T HA 0.207 4.557 4.350 0.001 0.000 0.244 119 T C 0.519 174.708 174.700 -0.852 0.000 1.269 119 T CA -0.679 60.976 62.100 -0.741 0.000 1.371 119 T CB 0.456 69.002 68.868 -0.536 0.000 1.002 119 T HN 0.576 nan 8.240 nan 0.000 0.637 120 E N 0.839 120.813 120.200 -0.376 0.000 2.097 120 E HA -0.156 4.195 4.350 0.001 0.000 0.196 120 E C 1.299 177.851 176.600 -0.079 0.000 1.000 120 E CA 2.166 58.519 56.400 -0.078 0.000 0.804 120 E CB -0.258 29.510 29.700 0.113 0.000 0.740 120 E HN 0.989 nan 8.360 nan 0.000 0.454 121 W N 0.467 121.782 121.300 0.024 0.000 2.538 121 W HA -0.054 4.606 4.660 0.001 0.000 0.254 121 W C 1.038 177.563 176.519 0.009 0.000 1.249 121 W CA 0.348 57.697 57.345 0.007 0.000 1.253 121 W CB -0.389 29.059 29.460 -0.019 0.000 1.130 121 W HN -0.050 nan 8.180 nan 0.000 0.618 122 L N 1.055 121.869 121.223 -0.681 0.000 2.395 122 L HA -0.004 4.337 4.340 0.001 0.000 0.218 122 L C 0.435 177.284 176.870 -0.036 0.000 1.130 122 L CA 0.354 54.944 54.840 -0.417 0.000 0.826 122 L CB -0.995 40.490 42.059 -0.958 0.000 0.941 122 L HN -0.193 nan 8.230 nan 0.000 0.451 123 D N 1.858 122.294 120.400 0.060 0.000 2.520 123 D HA 0.311 4.952 4.640 0.001 0.000 0.243 123 D C 0.885 177.168 176.300 -0.027 0.000 1.160 123 D CA 1.354 55.455 54.000 0.168 0.000 0.877 123 D CB 0.469 41.344 40.800 0.125 0.000 1.150 123 D HN 0.325 nan 8.370 nan 0.000 0.494 127 V N 3.353 123.547 119.914 0.467 0.000 2.439 127 V HA 0.038 4.159 4.120 0.001 0.000 0.271 127 V C 0.705 176.963 176.094 0.273 0.000 1.040 127 V CA -0.363 62.092 62.300 0.258 0.000 1.002 127 V CB 0.735 32.569 31.823 0.018 0.000 1.000 127 V HN 0.355 nan 8.190 nan 0.000 0.477 128 V N 7.249 127.248 119.914 0.141 0.000 2.488 128 V HA 0.227 4.348 4.120 0.001 0.000 0.277 128 V C 0.494 176.682 176.094 0.157 0.000 1.046 128 V CA 0.096 62.390 62.300 -0.011 0.000 0.986 128 V CB 0.538 32.239 31.823 -0.205 0.000 0.989 128 V HN 0.929 nan 8.190 nan 0.000 0.475 129 F N 1.946 121.853 119.950 -0.071 0.000 2.838 129 F HA 0.824 5.351 4.527 0.001 0.000 0.329 129 F C 0.490 176.137 175.800 -0.255 0.000 1.116 129 F CA -0.092 57.875 58.000 -0.054 0.000 1.155 129 F CB 0.228 39.167 39.000 -0.101 0.000 1.106 129 F HN 0.597 nan 8.300 nan 0.000 0.538 130 G N 0.454 108.798 108.800 -0.761 0.000 2.428 130 G HA2 0.471 4.432 3.960 0.001 0.000 0.304 130 G HA3 0.471 4.432 3.960 0.001 0.000 0.304 130 G C -2.344 172.049 174.900 -0.844 0.000 1.303 130 G CA -0.981 43.335 45.100 -1.308 0.000 0.825 130 G HN 0.254 nan 8.290 nan 0.000 0.484 131 K N -0.554 119.432 120.400 -0.689 0.000 2.568 131 K HA 0.527 4.847 4.320 0.001 0.000 0.273 131 K C -1.008 175.536 176.600 -0.094 0.000 0.951 131 K CA -0.695 55.454 56.287 -0.229 0.000 0.854 131 K CB 2.716 35.230 32.500 0.023 0.000 1.424 131 K HN 0.427 nan 8.250 nan 0.000 0.427 132 V N 4.682 124.592 119.914 -0.006 0.000 2.485 132 V HA -0.016 4.105 4.120 0.001 0.000 0.287 132 V C 1.379 177.411 176.094 -0.104 0.000 1.022 132 V CA 0.765 63.015 62.300 -0.083 0.000 1.067 132 V CB 1.029 32.810 31.823 -0.069 0.000 0.967 132 V HN 0.784 nan 8.190 nan 0.000 0.479 133 K N 4.142 124.450 120.400 -0.153 0.000 2.214 133 K HA 0.190 4.510 4.320 0.001 0.000 0.201 133 K C 0.303 176.846 176.600 -0.095 0.000 1.049 133 K CA 0.581 56.811 56.287 -0.095 0.000 0.978 133 K CB 0.513 32.962 32.500 -0.085 0.000 0.842 133 K HN 0.807 nan 8.250 nan 0.000 0.474 134 E N -1.173 118.941 120.200 -0.142 0.000 2.331 134 E HA 0.341 4.692 4.350 0.001 0.000 0.275 134 E C -0.736 175.776 176.600 -0.146 0.000 0.895 134 E CA -0.316 56.015 56.400 -0.114 0.000 0.753 134 E CB 2.022 31.666 29.700 -0.093 0.000 1.216 134 E HN 0.325 nan 8.360 nan 0.000 0.434 135 G N 1.748 110.489 108.800 -0.098 0.000 2.140 135 G HA2 -0.283 3.678 3.960 0.001 0.000 0.211 135 G HA3 -0.283 3.678 3.960 0.001 0.000 0.211 135 G C 0.606 175.459 174.900 -0.077 0.000 1.013 135 G CA 0.354 45.402 45.100 -0.086 0.000 0.705 135 G HN 0.498 nan 8.290 nan 0.000 0.508 136 M N 1.840 121.403 119.600 -0.062 0.000 2.267 136 M HA -0.057 4.424 4.480 0.001 0.000 0.263 136 M C 2.461 178.754 176.300 -0.012 0.000 1.063 136 M CA 2.382 57.663 55.300 -0.031 0.000 1.090 136 M CB -0.451 32.138 32.600 -0.017 0.000 1.392 136 M HN 0.605 nan 8.290 nan 0.000 0.422 137 N N 0.651 119.344 118.700 -0.011 0.000 2.149 137 N HA -0.199 4.541 4.740 0.001 0.000 0.188 137 N C 1.447 176.962 175.510 0.009 0.000 1.019 137 N CA 1.960 55.011 53.050 0.002 0.000 0.857 137 N CB -0.778 37.710 38.487 0.002 0.000 0.997 137 N HN 0.350 nan 8.380 nan 0.000 0.426 138 I N 1.314 121.883 120.570 -0.002 0.000 2.163 138 I HA -0.158 4.013 4.170 0.001 0.000 0.243 138 I C 2.519 178.634 176.117 -0.003 0.000 1.085 138 I CA 0.565 61.867 61.300 0.003 0.000 1.347 138 I CB -1.397 36.600 38.000 -0.005 0.000 1.044 138 I HN -0.003 nan 8.210 nan 0.000 0.408 139 V N 0.808 120.717 119.914 -0.009 0.000 2.427 139 V HA -0.203 3.918 4.120 0.001 0.000 0.248 139 V C 2.379 178.483 176.094 0.018 0.000 1.051 139 V CA 1.415 63.710 62.300 -0.009 0.000 1.048 139 V CB -0.794 31.041 31.823 0.020 0.000 0.666 139 V HN 0.415 nan 8.190 nan 0.000 0.456 140 E N 0.527 120.743 120.200 0.026 0.000 2.204 140 E HA -0.134 4.216 4.350 0.001 0.000 0.195 140 E C 2.212 178.842 176.600 0.049 0.000 0.990 140 E CA 1.204 57.625 56.400 0.035 0.000 0.821 140 E CB -0.245 29.471 29.700 0.027 0.000 0.750 140 E HN 0.623 nan 8.360 nan 0.000 0.477 141 A N 0.400 123.260 122.820 0.065 0.000 2.021 141 A HA -0.018 4.303 4.320 0.001 0.000 0.216 141 A C 2.007 179.736 177.584 0.241 0.000 1.163 141 A CA 0.483 52.595 52.037 0.124 0.000 0.676 141 A CB -0.173 18.902 19.000 0.124 0.000 0.818 141 A HN 0.106 nan 8.150 nan 0.000 0.453 142 M N -0.522 119.171 119.600 0.154 0.000 2.175 142 M HA -0.143 4.337 4.480 0.001 0.000 0.264 142 M C 1.901 178.338 176.300 0.228 0.000 1.063 142 M CA 1.285 56.689 55.300 0.173 0.000 1.119 142 M CB -0.344 32.218 32.600 -0.063 0.000 1.377 142 M HN 0.442 nan 8.290 nan 0.000 0.415 143 E N 0.206 120.477 120.200 0.118 0.000 2.114 143 E HA -0.233 4.117 4.350 0.001 0.000 0.199 143 E C 1.974 178.607 176.600 0.055 0.000 1.008 143 E CA 1.070 57.519 56.400 0.082 0.000 0.810 143 E CB -0.208 29.524 29.700 0.054 0.000 0.739 143 E HN 0.411 nan 8.360 nan 0.000 0.456 144 R N 0.080 120.572 120.500 -0.014 0.000 2.174 144 R HA -0.175 4.166 4.340 0.001 0.000 0.253 144 R C 1.890 177.986 176.300 -0.339 0.000 1.165 144 R CA 1.223 57.172 56.100 -0.252 0.000 0.984 144 R CB -0.938 29.039 30.300 -0.539 0.000 0.873 144 R HN 0.296 nan 8.270 nan 0.000 0.456 145 F N -0.231 119.726 119.950 0.012 0.000 2.693 145 F HA 0.304 4.831 4.527 0.001 0.000 0.303 145 F C 1.818 177.634 175.800 0.026 0.000 1.097 145 F CA -0.003 58.008 58.000 0.018 0.000 1.330 145 F CB -0.040 38.969 39.000 0.016 0.000 1.067 145 F HN 0.003 nan 8.300 nan 0.000 0.565 146 G N -0.059 108.823 108.800 0.136 0.000 2.509 146 G HA2 0.520 4.481 3.960 0.001 0.000 0.269 146 G HA3 0.520 4.481 3.960 0.001 0.000 0.269 146 G C -0.475 174.467 174.900 0.070 0.000 1.416 146 G CA 0.169 45.332 45.100 0.104 0.000 1.052 146 G HN 0.236 nan 8.290 nan 0.000 0.542 147 S N -2.932 112.807 115.700 0.066 0.000 2.595 147 S HA 0.329 4.799 4.470 0.001 0.000 0.270 147 S C 0.575 175.208 174.600 0.056 0.000 1.145 147 S CA -0.523 57.708 58.200 0.051 0.000 0.825 147 S CB 1.619 64.848 63.200 0.049 0.000 1.107 147 S HN 0.604 nan 8.310 nan 0.000 0.461 148 R N 0.980 121.505 120.500 0.042 0.000 2.152 148 R HA -0.082 4.259 4.340 0.001 0.000 0.232 148 R C 1.702 178.030 176.300 0.047 0.000 1.117 148 R CA 2.015 58.139 56.100 0.040 0.000 0.981 148 R CB -0.558 29.752 30.300 0.017 0.000 0.870 148 R HN 0.862 nan 8.270 nan 0.000 0.451 149 N N -2.044 116.683 118.700 0.046 0.000 2.336 149 N HA 0.056 4.797 4.740 0.001 0.000 0.189 149 N C 0.932 176.482 175.510 0.067 0.000 1.113 149 N CA 0.555 53.635 53.050 0.050 0.000 0.858 149 N CB 0.950 39.461 38.487 0.039 0.000 0.970 149 N HN 0.178 nan 8.380 nan 0.000 0.471 150 G N 0.556 109.400 108.800 0.074 0.000 2.284 150 G HA2 -0.305 3.655 3.960 0.001 0.000 0.230 150 G HA3 -0.305 3.655 3.960 0.001 0.000 0.230 150 G C -0.152 174.795 174.900 0.079 0.000 1.021 150 G CA -0.109 45.037 45.100 0.077 0.000 0.619 150 G HN 0.358 nan 8.290 nan 0.000 0.510 151 K N 2.302 122.749 120.400 0.079 0.000 2.524 151 K HA 0.359 4.679 4.320 0.001 0.000 0.279 151 K C 0.787 177.441 176.600 0.090 0.000 0.993 151 K CA 1.118 57.455 56.287 0.084 0.000 1.030 151 K CB 0.339 32.880 32.500 0.069 0.000 0.891 151 K HN 0.519 nan 8.250 nan 0.000 0.488 152 T N -1.554 113.061 114.554 0.103 0.000 2.902 152 T HA 0.176 4.527 4.350 0.001 0.000 0.283 152 T C 0.943 175.715 174.700 0.119 0.000 1.009 152 T CA -0.954 61.221 62.100 0.124 0.000 1.051 152 T CB 1.594 70.541 68.868 0.132 0.000 0.999 152 T HN 0.467 nan 8.240 nan 0.000 0.474 153 S N 0.933 116.722 115.700 0.150 0.000 2.593 153 S HA 0.257 4.727 4.470 0.001 0.000 0.217 153 S C 0.415 175.105 174.600 0.150 0.000 0.966 153 S CA -0.322 57.960 58.200 0.136 0.000 0.914 153 S CB -0.313 62.965 63.200 0.130 0.000 0.776 153 S HN 0.714 nan 8.310 nan 0.000 0.523 154 K N 0.904 121.395 120.400 0.153 0.000 2.532 154 K HA 0.314 4.634 4.320 0.001 0.000 0.265 154 K C -1.360 175.254 176.600 0.023 0.000 0.948 154 K CA -0.675 55.658 56.287 0.077 0.000 0.842 154 K CB 2.089 34.625 32.500 0.059 0.000 1.392 154 K HN -0.053 nan 8.250 nan 0.000 0.436 155 K N 3.056 123.458 120.400 0.002 0.000 2.382 155 K HA 0.150 4.471 4.320 0.001 0.000 0.286 155 K C -0.598 175.985 176.600 -0.027 0.000 1.062 155 K CA 0.086 56.378 56.287 0.007 0.000 1.000 155 K CB -0.032 32.471 32.500 0.005 0.000 0.954 155 K HN 0.420 nan 8.250 nan 0.000 0.470 156 I N 4.887 125.465 120.570 0.014 0.000 2.307 156 I HA 0.106 4.277 4.170 0.001 0.000 0.289 156 I C 0.284 176.487 176.117 0.143 0.000 1.021 156 I CA -0.463 60.844 61.300 0.012 0.000 1.224 156 I CB 1.382 39.395 38.000 0.022 0.000 1.376 156 I HN 0.580 nan 8.210 nan 0.000 0.470 157 T N 3.292 117.910 114.554 0.106 0.000 2.908 157 T HA 0.627 4.977 4.350 0.001 0.000 0.290 157 T C -0.205 174.578 174.700 0.138 0.000 1.034 157 T CA -0.782 61.394 62.100 0.126 0.000 1.010 157 T CB 1.923 70.827 68.868 0.060 0.000 1.068 157 T HN 0.279 nan 8.240 nan 0.000 0.481 158 I N 2.605 123.228 120.570 0.089 0.000 2.260 158 I HA 0.295 4.466 4.170 0.001 0.000 0.297 158 I C 1.646 177.764 176.117 0.001 0.000 1.143 158 I CA -0.698 60.598 61.300 -0.007 0.000 1.271 158 I CB 0.430 38.271 38.000 -0.265 0.000 1.461 158 I HN 0.968 nan 8.210 nan 0.000 0.530 159 A N 4.201 127.048 122.820 0.046 0.000 1.969 159 A HA -0.095 4.225 4.320 0.001 0.000 0.218 159 A C 0.750 178.363 177.584 0.049 0.000 1.169 159 A CA 1.428 53.493 52.037 0.047 0.000 0.635 159 A CB -0.088 18.948 19.000 0.059 0.000 0.810 159 A HN 0.672 nan 8.150 nan 0.000 0.445 160 D N -3.489 116.953 120.400 0.070 0.000 2.648 160 D HA 0.490 5.131 4.640 0.001 0.000 0.244 160 D C -1.376 174.942 176.300 0.030 0.000 1.244 160 D CA 0.286 54.332 54.000 0.077 0.000 0.772 160 D CB 1.618 42.523 40.800 0.175 0.000 1.379 160 D HN 0.546 nan 8.370 nan 0.000 0.428 161 C N 0.174 119.379 119.300 -0.158 0.000 3.312 161 C HA 1.098 5.559 4.460 0.001 0.000 0.332 161 C C 0.111 174.661 174.990 -0.732 0.000 1.340 161 C CA -0.007 58.651 59.018 -0.601 0.000 1.265 161 C CB 1.154 28.772 27.740 -0.203 0.000 1.563 161 C HN 0.891 nan 8.230 nan 0.000 0.471 162 G N 0.175 108.294 108.800 -1.136 0.000 2.348 162 G HA2 0.511 4.472 3.960 0.001 0.000 0.296 162 G HA3 0.511 4.472 3.960 0.001 0.000 0.296 162 G C -2.323 172.456 174.900 -0.203 0.000 1.258 162 G CA -0.400 44.440 45.100 -0.435 0.000 0.868 162 G HN 1.081 nan 8.290 nan 0.000 0.488 163 Q N -0.075 119.772 119.800 0.078 0.000 2.325 163 Q HA 0.607 4.948 4.340 0.001 0.000 0.262 163 Q C 0.512 176.655 176.000 0.239 0.000 0.968 163 Q CA -0.604 55.286 55.803 0.145 0.000 0.877 163 Q CB 1.442 30.220 28.738 0.066 0.000 1.253 163 Q HN 0.443 nan 8.270 nan 0.000 0.448 164 L N 2.323 123.696 121.223 0.251 0.000 2.127 164 L HA 0.147 4.487 4.340 0.001 0.000 0.203 164 L C 0.370 177.291 176.870 0.086 0.000 1.080 164 L CA 0.932 55.865 54.840 0.155 0.000 0.768 164 L CB 0.089 42.220 42.059 0.120 0.000 0.924 164 L HN 0.664 nan 8.230 nan 0.000 0.444 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 4.351 4.350 0.001 0.000 0.291 165 E CA 0.000 56.431 56.400 0.051 0.000 0.976 165 E CB 0.000 29.723 29.700 0.038 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440