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 1yhu_1_I DATA FIRST_RESID 3 DATA SEQUENCE AcAMLERAKV KDEWAKAYGI GAARSKFGDA LWRNVFNYAP NARDIFESVN DATA SEQUENCE SKDMASPEFK AHIARVLGGL DRVISMLDNQ ATLDADLAHL KSQHDPRTID DATA SEQUENCE PVNFVVFRKA LIATVAGTFG VCFDVPAWQG cYNIIAKGIT GSDAA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.568 177.584 -0.027 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 4 c N 3.130 121.706 118.600 -0.041 0.000 3.164 4 c HA 0.722 5.292 4.570 0.000 0.000 0.250 4 c C 0.826 174.878 174.090 -0.064 0.000 1.151 4 c CA 0.277 56.568 56.329 -0.063 0.000 1.449 4 c CB -1.287 41.178 42.510 -0.077 0.000 1.825 4 c HN 1.907 nan 8.230 nan 0.000 0.478 5 A N 4.266 127.052 122.820 -0.058 0.000 2.429 5 A HA 0.375 4.695 4.320 0.000 0.000 0.242 5 A C 1.222 178.769 177.584 -0.060 0.000 1.088 5 A CA 0.149 52.156 52.037 -0.051 0.000 0.784 5 A CB 0.128 19.103 19.000 -0.041 0.000 1.038 5 A HN 1.010 nan 8.150 nan 0.000 0.501 6 M N 0.641 120.212 119.600 -0.050 0.000 2.213 6 M HA -0.072 4.408 4.480 0.000 0.000 0.263 6 M C 1.419 177.686 176.300 -0.054 0.000 1.062 6 M CA 1.637 56.907 55.300 -0.051 0.000 1.105 6 M CB -0.853 31.724 32.600 -0.038 0.000 1.385 6 M HN 0.661 nan 8.290 nan 0.000 0.417 7 L N -0.576 120.618 121.223 -0.048 0.000 2.027 7 L HA -0.183 4.157 4.340 0.000 0.000 0.206 7 L C 2.272 179.102 176.870 -0.067 0.000 1.074 7 L CA 1.440 56.253 54.840 -0.046 0.000 0.745 7 L CB -0.942 41.096 42.059 -0.034 0.000 0.898 7 L HN 0.340 nan 8.230 nan 0.000 0.433 8 E N 0.106 120.258 120.200 -0.079 0.000 2.171 8 E HA -0.239 4.111 4.350 0.000 0.000 0.197 8 E C 2.296 178.797 176.600 -0.164 0.000 0.997 8 E CA 1.075 57.406 56.400 -0.115 0.000 0.810 8 E CB -0.095 29.540 29.700 -0.108 0.000 0.738 8 E HN 0.500 nan 8.360 nan 0.000 0.467 9 R N 0.615 121.030 120.500 -0.140 0.000 2.057 9 R HA -0.020 4.320 4.340 0.000 0.000 0.229 9 R C 2.533 178.752 176.300 -0.136 0.000 1.136 9 R CA 0.985 56.987 56.100 -0.162 0.000 0.952 9 R CB -0.450 29.775 30.300 -0.124 0.000 0.848 9 R HN 0.091 nan 8.270 nan 0.000 0.430 10 A N 1.917 124.684 122.820 -0.088 0.000 1.927 10 A HA -0.276 4.044 4.320 0.000 0.000 0.220 10 A C 2.132 179.681 177.584 -0.058 0.000 1.185 10 A CA 1.880 53.884 52.037 -0.055 0.000 0.639 10 A CB -0.445 18.535 19.000 -0.033 0.000 0.820 10 A HN 0.271 nan 8.150 nan 0.000 0.451 11 K N -0.559 119.790 120.400 -0.085 0.000 2.025 11 K HA -0.061 4.259 4.320 0.000 0.000 0.207 11 K C 1.847 178.358 176.600 -0.147 0.000 1.049 11 K CA 1.456 57.691 56.287 -0.088 0.000 0.933 11 K CB -0.269 32.174 32.500 -0.096 0.000 0.714 11 K HN 0.238 nan 8.250 nan 0.000 0.438 12 V N 2.293 122.028 119.914 -0.298 0.000 2.332 12 V HA -0.294 3.826 4.120 0.000 0.000 0.248 12 V C 2.169 178.108 176.094 -0.258 0.000 1.055 12 V CA 1.919 63.880 62.300 -0.565 0.000 1.038 12 V CB -0.506 30.800 31.823 -0.862 0.000 0.651 12 V HN 0.357 nan 8.190 nan 0.000 0.450 13 K N -0.287 120.032 120.400 -0.135 0.000 1.991 13 K HA -0.219 4.101 4.320 0.000 0.000 0.212 13 K C 2.014 178.706 176.600 0.153 0.000 1.049 13 K CA 1.756 58.067 56.287 0.040 0.000 0.932 13 K CB -0.590 31.922 32.500 0.020 0.000 0.717 13 K HN 0.386 nan 8.250 nan 0.000 0.441 14 D N 1.145 121.598 120.400 0.088 0.000 2.160 14 D HA -0.200 4.440 4.640 0.000 0.000 0.189 14 D C 1.929 178.342 176.300 0.190 0.000 1.003 14 D CA 1.538 55.612 54.000 0.123 0.000 0.846 14 D CB -0.107 40.748 40.800 0.091 0.000 0.949 14 D HN 0.311 nan 8.370 nan 0.000 0.446 15 E N -0.319 119.968 120.200 0.146 0.000 2.072 15 E HA -0.150 4.200 4.350 0.000 0.000 0.191 15 E C 2.160 178.962 176.600 0.337 0.000 0.985 15 E CA 0.414 56.856 56.400 0.070 0.000 0.801 15 E CB -0.305 29.224 29.700 -0.286 0.000 0.750 15 E HN 0.508 nan 8.360 nan 0.000 0.452 16 W N 1.986 123.488 121.300 0.337 0.000 2.318 16 W HA -0.289 4.371 4.660 0.000 0.000 0.313 16 W C 2.174 178.812 176.519 0.199 0.000 1.221 16 W CA 1.813 59.364 57.345 0.343 0.000 1.266 16 W CB -0.252 29.371 29.460 0.272 0.000 1.150 16 W HN 0.059 nan 8.180 nan 0.000 0.496 17 A N 1.183 124.070 122.820 0.112 0.000 1.859 17 A HA -0.321 3.999 4.320 0.000 0.000 0.217 17 A C 1.912 179.451 177.584 -0.075 0.000 1.198 17 A CA 2.832 54.854 52.037 -0.024 0.000 0.629 17 A CB -1.198 17.867 19.000 0.109 0.000 0.830 17 A HN 0.304 nan 8.150 nan 0.000 0.446 18 K N -0.284 120.169 120.400 0.088 0.000 2.032 18 K HA -0.084 4.236 4.320 0.000 0.000 0.209 18 K C 2.042 178.658 176.600 0.027 0.000 1.048 18 K CA 1.804 58.160 56.287 0.115 0.000 0.927 18 K CB -0.514 32.193 32.500 0.344 0.000 0.712 18 K HN 0.401 nan 8.250 nan 0.000 0.441 19 A N -0.573 122.267 122.820 0.034 0.000 1.854 19 A HA -0.148 4.172 4.320 0.000 0.000 0.214 19 A C 2.105 179.403 177.584 -0.475 0.000 1.192 19 A CA 1.412 53.386 52.037 -0.106 0.000 0.611 19 A CB -1.052 17.940 19.000 -0.013 0.000 0.832 19 A HN 0.499 nan 8.150 nan 0.000 0.442 20 Y N 1.030 120.657 120.300 -1.121 0.000 2.384 20 Y HA 0.164 4.714 4.550 0.000 0.000 0.289 20 Y C 1.442 176.959 175.900 -0.638 0.000 1.152 20 Y CA 0.883 58.168 58.100 -1.360 0.000 1.258 20 Y CB -0.948 36.444 38.460 -1.779 0.000 0.979 20 Y HN 0.667 nan 8.280 nan 0.000 0.549 21 G N -0.163 108.393 108.800 -0.407 0.000 2.750 21 G HA2 -0.285 3.675 3.960 0.000 0.000 0.228 21 G HA3 -0.285 3.675 3.960 0.000 0.000 0.228 21 G C 0.646 175.331 174.900 -0.359 0.000 1.367 21 G CA -0.025 44.890 45.100 -0.308 0.000 0.871 21 G HN 0.346 nan 8.290 nan 0.000 0.560 22 I N -0.155 120.265 120.570 -0.250 0.000 2.962 22 I HA 0.374 4.544 4.170 0.000 0.000 0.246 22 I C 2.428 178.418 176.117 -0.212 0.000 1.091 22 I CA 1.252 62.425 61.300 -0.211 0.000 1.469 22 I CB -0.416 37.509 38.000 -0.125 0.000 1.324 22 I HN 0.774 nan 8.210 nan 0.000 0.461 23 G N -0.158 108.548 108.800 -0.157 0.000 2.446 23 G HA2 0.292 4.252 3.960 0.000 0.000 0.200 23 G HA3 0.292 4.252 3.960 0.000 0.000 0.200 23 G C 1.419 176.263 174.900 -0.095 0.000 1.707 23 G CA 0.642 45.670 45.100 -0.120 0.000 0.697 23 G HN 0.281 nan 8.290 nan 0.000 0.675 24 A N 0.765 123.548 122.820 -0.061 0.000 2.066 24 A HA 0.467 4.787 4.320 0.000 0.000 0.218 24 A C 2.573 180.141 177.584 -0.027 0.000 1.157 24 A CA 1.931 53.948 52.037 -0.033 0.000 0.670 24 A CB -0.558 18.429 19.000 -0.022 0.000 0.804 24 A HN 0.930 nan 8.150 nan 0.000 0.453 25 A N 0.418 123.206 122.820 -0.054 0.000 1.972 25 A HA -0.161 4.159 4.320 0.000 0.000 0.219 25 A C 2.233 179.811 177.584 -0.011 0.000 1.169 25 A CA 1.347 53.361 52.037 -0.039 0.000 0.635 25 A CB -0.417 18.535 19.000 -0.080 0.000 0.810 25 A HN 0.569 nan 8.150 nan 0.000 0.446 26 R N -0.725 119.716 120.500 -0.097 0.000 2.073 26 R HA -0.093 4.247 4.340 0.000 0.000 0.234 26 R C 2.587 178.985 176.300 0.163 0.000 1.134 26 R CA 1.443 57.510 56.100 -0.056 0.000 0.952 26 R CB -0.769 29.332 30.300 -0.330 0.000 0.850 26 R HN 0.520 nan 8.270 nan 0.000 0.433 27 S N 1.084 116.836 115.700 0.086 0.000 2.359 27 S HA -0.223 4.247 4.470 0.000 0.000 0.223 27 S C 1.973 176.644 174.600 0.118 0.000 1.039 27 S CA 1.679 59.941 58.200 0.103 0.000 1.042 27 S CB -0.107 63.126 63.200 0.055 0.000 0.915 27 S HN 0.281 nan 8.310 nan 0.000 0.439 28 K N -0.568 119.888 120.400 0.093 0.000 2.020 28 K HA -0.190 4.130 4.320 0.000 0.000 0.212 28 K C 1.971 178.632 176.600 0.103 0.000 1.050 28 K CA 1.959 58.292 56.287 0.077 0.000 0.929 28 K CB -0.509 32.023 32.500 0.054 0.000 0.714 28 K HN 0.457 nan 8.250 nan 0.000 0.443 29 F N 0.944 120.903 119.950 0.015 0.000 2.069 29 F HA -0.160 4.367 4.527 0.000 0.000 0.298 29 F C 2.042 177.862 175.800 0.033 0.000 1.113 29 F CA 2.184 60.192 58.000 0.014 0.000 1.214 29 F CB -0.903 38.129 39.000 0.054 0.000 0.978 29 F HN 0.161 nan 8.300 nan 0.000 0.474 30 G N -0.092 108.897 108.800 0.315 0.000 2.491 30 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 30 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 30 G C 1.426 176.387 174.900 0.102 0.000 1.180 30 G CA 1.201 46.440 45.100 0.230 0.000 0.774 30 G HN 0.368 nan 8.290 nan 0.000 0.562 31 D N 0.854 121.302 120.400 0.080 0.000 2.149 31 D HA -0.065 4.575 4.640 0.000 0.000 0.198 31 D C 2.823 179.101 176.300 -0.036 0.000 0.990 31 D CA 1.248 55.286 54.000 0.063 0.000 0.839 31 D CB -0.377 40.456 40.800 0.056 0.000 0.948 31 D HN 0.318 nan 8.370 nan 0.000 0.460 32 A N 0.860 123.591 122.820 -0.147 0.000 1.855 32 A HA -0.142 4.178 4.320 0.000 0.000 0.215 32 A C 2.190 179.533 177.584 -0.403 0.000 1.191 32 A CA 1.128 53.009 52.037 -0.260 0.000 0.613 32 A CB -0.856 17.956 19.000 -0.315 0.000 0.829 32 A HN 0.250 nan 8.150 nan 0.000 0.442 33 L N -1.221 119.652 121.223 -0.583 0.000 1.971 33 L HA -0.187 4.153 4.340 0.000 0.000 0.215 33 L C 2.247 178.670 176.870 -0.744 0.000 1.072 33 L CA 2.265 56.647 54.840 -0.764 0.000 0.758 33 L CB -0.945 40.605 42.059 -0.848 0.000 0.889 33 L HN 0.582 nan 8.230 nan 0.000 0.433 34 W N 0.015 121.058 121.300 -0.428 0.000 2.374 34 W HA -0.120 4.540 4.660 0.000 0.000 0.288 34 W C 2.913 179.137 176.519 -0.491 0.000 1.218 34 W CA 1.675 58.722 57.345 -0.497 0.000 1.245 34 W CB -0.291 28.957 29.460 -0.354 0.000 1.126 34 W HN 0.181 nan 8.180 nan 0.000 0.545 35 R N 0.895 121.315 120.500 -0.134 0.000 2.083 35 R HA -0.200 4.140 4.340 0.000 0.000 0.237 35 R C 1.653 177.833 176.300 -0.200 0.000 1.137 35 R CA 2.179 58.223 56.100 -0.094 0.000 0.951 35 R CB -0.756 29.497 30.300 -0.079 0.000 0.851 35 R HN 0.290 nan 8.270 nan 0.000 0.434 36 N N -0.482 117.981 118.700 -0.395 0.000 2.084 36 N HA -0.158 4.582 4.740 0.000 0.000 0.190 36 N C 1.816 176.932 175.510 -0.657 0.000 1.030 36 N CA 1.478 54.145 53.050 -0.638 0.000 0.849 36 N CB -0.026 37.951 38.487 -0.848 0.000 1.012 36 N HN 0.004 nan 8.380 nan 0.000 0.423 37 V N 1.068 120.610 119.914 -0.620 0.000 2.282 37 V HA -0.273 3.847 4.120 0.000 0.000 0.249 37 V C 1.677 177.793 176.094 0.036 0.000 1.057 37 V CA 1.755 63.805 62.300 -0.416 0.000 1.032 37 V CB -0.731 30.699 31.823 -0.654 0.000 0.645 37 V HN 0.351 nan 8.190 nan 0.000 0.447 38 F N -0.227 119.737 119.950 0.023 0.000 2.661 38 F HA -0.026 4.501 4.527 0.000 0.000 0.298 38 F C 2.171 178.007 175.800 0.060 0.000 1.137 38 F CA 0.709 58.760 58.000 0.085 0.000 1.454 38 F CB -0.245 38.810 39.000 0.093 0.000 1.103 38 F HN 0.281 nan 8.300 nan 0.000 0.577 39 N N -0.989 117.824 118.700 0.189 0.000 2.402 39 N HA -0.102 4.638 4.740 0.000 0.000 0.174 39 N C 1.381 177.054 175.510 0.272 0.000 1.027 39 N CA 0.187 53.339 53.050 0.169 0.000 0.891 39 N CB 0.048 38.592 38.487 0.095 0.000 1.016 39 N HN 0.098 nan 8.380 nan 0.000 0.439 40 Y N 0.746 121.070 120.300 0.040 0.000 2.263 40 Y HA 0.174 4.724 4.550 0.000 0.000 0.292 40 Y C 0.973 176.909 175.900 0.061 0.000 1.130 40 Y CA -0.038 58.075 58.100 0.021 0.000 1.179 40 Y CB -0.027 38.419 38.460 -0.022 0.000 0.998 40 Y HN -0.075 nan 8.280 nan 0.000 0.532 41 A N 0.486 123.478 122.820 0.287 0.000 3.127 41 A HA 0.367 4.687 4.320 0.000 0.000 0.319 41 A C -1.825 175.893 177.584 0.223 0.000 1.104 41 A CA -0.995 51.178 52.037 0.225 0.000 0.802 41 A CB 0.262 19.407 19.000 0.241 0.000 1.193 41 A HN -0.031 nan 8.150 nan 0.000 0.479 42 P HA -0.189 nan 4.420 nan 0.000 0.220 42 P C 0.655 177.973 177.300 0.031 0.000 1.144 42 P CA 1.327 64.483 63.100 0.095 0.000 0.800 42 P CB 0.235 31.975 31.700 0.066 0.000 0.772 43 N N 0.121 118.858 118.700 0.063 0.000 2.409 43 N HA 0.008 4.748 4.740 0.000 0.000 0.179 43 N C 1.770 177.313 175.510 0.055 0.000 1.032 43 N CA 0.994 54.067 53.050 0.039 0.000 0.898 43 N CB -0.803 37.714 38.487 0.051 0.000 0.971 43 N HN 0.099 nan 8.380 nan 0.000 0.441 44 A N 0.300 123.205 122.820 0.143 0.000 2.209 44 A HA -0.033 4.287 4.320 0.000 0.000 0.212 44 A C 2.094 179.818 177.584 0.234 0.000 1.158 44 A CA 0.588 52.784 52.037 0.266 0.000 0.742 44 A CB -0.333 18.945 19.000 0.464 0.000 0.790 44 A HN 0.179 nan 8.150 nan 0.000 0.472 45 R N 0.212 120.600 120.500 -0.186 0.000 2.075 45 R HA -0.133 4.207 4.340 0.000 0.000 0.232 45 R C 1.060 177.232 176.300 -0.214 0.000 1.126 45 R CA 1.637 57.311 56.100 -0.711 0.000 0.963 45 R CB -0.265 29.482 30.300 -0.922 0.000 0.858 45 R HN 0.461 nan 8.270 nan 0.000 0.435 46 D N 0.550 120.873 120.400 -0.128 0.000 2.265 46 D HA -0.180 4.460 4.640 0.000 0.000 0.208 46 D C 1.797 178.061 176.300 -0.059 0.000 0.977 46 D CA 1.084 55.035 54.000 -0.081 0.000 0.871 46 D CB -0.072 40.692 40.800 -0.060 0.000 0.925 46 D HN 0.414 nan 8.370 nan 0.000 0.485 47 I N -0.131 120.412 120.570 -0.045 0.000 2.361 47 I HA -0.226 3.944 4.170 0.000 0.000 0.251 47 I C 1.068 176.962 176.117 -0.371 0.000 1.133 47 I CA 0.853 62.020 61.300 -0.222 0.000 1.413 47 I CB -0.174 37.616 38.000 -0.350 0.000 1.073 47 I HN -0.120 nan 8.210 nan 0.000 0.424 48 F N 1.131 121.078 119.950 -0.006 0.000 2.713 48 F HA 0.096 4.623 4.527 0.000 0.000 0.294 48 F C 1.912 177.661 175.800 -0.087 0.000 1.152 48 F CA -0.304 57.673 58.000 -0.038 0.000 1.385 48 F CB -0.703 38.344 39.000 0.078 0.000 0.981 48 F HN 0.141 nan 8.300 nan 0.000 0.514 49 E N -0.960 119.246 120.200 0.011 0.000 2.347 49 E HA -0.117 4.233 4.350 0.000 0.000 0.196 49 E C 1.552 178.144 176.600 -0.012 0.000 1.008 49 E CA 1.156 57.544 56.400 -0.020 0.000 0.852 49 E CB -0.266 29.407 29.700 -0.045 0.000 0.783 49 E HN 0.242 nan 8.360 nan 0.000 0.505 50 S N 0.808 116.494 115.700 -0.022 0.000 2.442 50 S HA -0.094 4.376 4.470 0.000 0.000 0.236 50 S C 1.626 176.225 174.600 -0.001 0.000 1.007 50 S CA 1.174 59.360 58.200 -0.025 0.000 0.965 50 S CB 0.106 63.275 63.200 -0.052 0.000 0.773 50 S HN 0.451 nan 8.310 nan 0.000 0.504 51 V N -0.552 119.376 119.914 0.024 0.000 2.982 51 V HA 0.436 4.556 4.120 0.000 0.000 0.368 51 V C 0.149 176.329 176.094 0.144 0.000 1.350 51 V CA -0.667 61.675 62.300 0.070 0.000 1.251 51 V CB -1.429 30.392 31.823 -0.003 0.000 1.284 51 V HN 0.541 nan 8.190 nan 0.000 0.533 52 N N 1.706 120.442 118.700 0.060 0.000 2.696 52 N HA -0.239 4.501 4.740 0.000 0.000 0.256 52 N C 1.195 176.662 175.510 -0.073 0.000 1.031 52 N CA 0.495 53.555 53.050 0.016 0.000 0.730 52 N CB -0.397 38.117 38.487 0.045 0.000 0.894 52 N HN 0.979 nan 8.380 nan 0.000 0.544 53 S N -0.837 114.766 115.700 -0.163 0.000 2.555 53 S HA -0.010 4.460 4.470 0.000 0.000 0.230 53 S C 1.661 176.046 174.600 -0.357 0.000 0.978 53 S CA 0.096 58.006 58.200 -0.483 0.000 0.934 53 S CB 0.326 63.327 63.200 -0.332 0.000 0.766 53 S HN 0.280 nan 8.310 nan 0.000 0.533 54 K N 1.756 122.038 120.400 -0.197 0.000 2.026 54 K HA -0.002 4.318 4.320 0.000 0.000 0.208 54 K C 0.370 176.895 176.600 -0.125 0.000 1.048 54 K CA 1.246 57.450 56.287 -0.139 0.000 0.929 54 K CB -0.633 31.817 32.500 -0.084 0.000 0.713 54 K HN 0.479 nan 8.250 nan 0.000 0.439 55 D N 0.347 120.683 120.400 -0.107 0.000 2.485 55 D HA 0.101 4.741 4.640 0.000 0.000 0.229 55 D C 0.559 176.818 176.300 -0.068 0.000 1.101 55 D CA -0.103 53.862 54.000 -0.059 0.000 0.906 55 D CB 0.599 41.392 40.800 -0.012 0.000 1.019 55 D HN -0.131 nan 8.370 nan 0.000 0.516 56 M N 2.578 122.122 119.600 -0.093 0.000 2.706 56 M HA -0.028 4.452 4.480 0.000 0.000 0.251 56 M C 1.133 177.536 176.300 0.172 0.000 1.070 56 M CA 0.873 56.147 55.300 -0.044 0.000 1.073 56 M CB 0.312 32.914 32.600 0.004 0.000 1.449 56 M HN 0.436 nan 8.290 nan 0.000 0.531 57 A N -1.269 121.616 122.820 0.108 0.000 2.508 57 A HA 0.281 4.601 4.320 0.000 0.000 0.257 57 A C 0.830 178.476 177.584 0.104 0.000 1.226 57 A CA -0.009 52.095 52.037 0.111 0.000 0.947 57 A CB -0.178 18.862 19.000 0.067 0.000 1.079 57 A HN 0.426 nan 8.150 nan 0.000 0.531 58 S N 0.804 116.574 115.700 0.115 0.000 2.564 58 S HA 0.264 4.734 4.470 0.000 0.000 0.278 58 S C -1.062 173.607 174.600 0.115 0.000 1.333 58 S CA -0.522 57.736 58.200 0.097 0.000 1.048 58 S CB 0.918 64.170 63.200 0.087 0.000 0.900 58 S HN 0.208 nan 8.310 nan 0.000 0.505 59 P HA -0.146 nan 4.420 nan 0.000 0.216 59 P C 0.932 178.279 177.300 0.079 0.000 1.150 59 P CA 1.309 64.450 63.100 0.067 0.000 0.837 59 P CB 0.058 31.788 31.700 0.049 0.000 0.786 60 E N -0.595 119.660 120.200 0.092 0.000 2.070 60 E HA -0.186 4.164 4.350 0.000 0.000 0.197 60 E C 1.849 178.538 176.600 0.149 0.000 1.004 60 E CA 1.261 57.723 56.400 0.103 0.000 0.805 60 E CB -1.168 28.591 29.700 0.098 0.000 0.744 60 E HN 0.241 nan 8.360 nan 0.000 0.451 61 F N 1.064 121.023 119.950 0.014 0.000 2.234 61 F HA 0.012 4.539 4.527 0.000 0.000 0.296 61 F C 1.787 177.587 175.800 -0.000 0.000 1.089 61 F CA 1.164 59.165 58.000 0.002 0.000 1.343 61 F CB 0.086 39.073 39.000 -0.022 0.000 1.040 61 F HN -0.153 nan 8.300 nan 0.000 0.498 62 K N 0.022 120.431 120.400 0.015 0.000 2.103 62 K HA -0.168 4.152 4.320 0.000 0.000 0.207 62 K C 2.246 178.783 176.600 -0.104 0.000 1.048 62 K CA 1.126 57.371 56.287 -0.070 0.000 0.930 62 K CB -0.470 32.046 32.500 0.027 0.000 0.716 62 K HN 0.324 nan 8.250 nan 0.000 0.444 63 A N 0.867 123.665 122.820 -0.037 0.000 1.902 63 A HA -0.241 4.079 4.320 0.000 0.000 0.217 63 A C 1.939 179.497 177.584 -0.043 0.000 1.181 63 A CA 1.957 53.987 52.037 -0.012 0.000 0.623 63 A CB -0.753 18.265 19.000 0.030 0.000 0.818 63 A HN 0.416 nan 8.150 nan 0.000 0.443 64 H N 0.190 119.131 119.070 -0.215 0.000 2.270 64 H HA -0.061 4.495 4.556 0.000 0.000 0.299 64 H C 1.741 176.864 175.328 -0.343 0.000 1.077 64 H CA 2.053 57.934 56.048 -0.279 0.000 1.294 64 H CB -0.404 29.105 29.762 -0.421 0.000 1.371 64 H HN 0.394 nan 8.280 nan 0.000 0.491 65 I N 0.458 120.595 120.570 -0.723 0.000 2.145 65 I HA -0.357 3.813 4.170 0.000 0.000 0.244 65 I C 2.752 178.776 176.117 -0.155 0.000 1.075 65 I CA 1.269 62.242 61.300 -0.546 0.000 1.332 65 I CB -0.742 37.003 38.000 -0.425 0.000 1.033 65 I HN 0.469 nan 8.210 nan 0.000 0.410 66 A N 0.845 123.606 122.820 -0.099 0.000 1.883 66 A HA -0.239 4.081 4.320 0.000 0.000 0.217 66 A C 2.435 180.045 177.584 0.044 0.000 1.186 66 A CA 1.758 53.812 52.037 0.029 0.000 0.624 66 A CB -0.624 18.393 19.000 0.028 0.000 0.822 66 A HN 0.343 nan 8.150 nan 0.000 0.444 67 R N -1.118 119.370 120.500 -0.020 0.000 2.073 67 R HA -0.082 4.258 4.340 0.000 0.000 0.234 67 R C 2.208 178.525 176.300 0.029 0.000 1.134 67 R CA 1.423 57.534 56.100 0.018 0.000 0.952 67 R CB -0.812 29.502 30.300 0.024 0.000 0.850 67 R HN 0.442 nan 8.270 nan 0.000 0.433 68 V N 1.504 121.386 119.914 -0.054 0.000 2.343 68 V HA -0.198 3.922 4.120 0.000 0.000 0.247 68 V C 2.011 178.192 176.094 0.145 0.000 1.051 68 V CA 1.640 63.978 62.300 0.065 0.000 1.036 68 V CB -0.258 31.630 31.823 0.108 0.000 0.654 68 V HN 0.290 nan 8.190 nan 0.000 0.451 69 L N 0.416 121.743 121.223 0.173 0.000 2.046 69 L HA -0.039 4.301 4.340 0.000 0.000 0.208 69 L C 2.723 179.669 176.870 0.127 0.000 1.077 69 L CA 1.709 56.660 54.840 0.186 0.000 0.747 69 L CB -1.303 40.917 42.059 0.269 0.000 0.896 69 L HN 0.507 nan 8.230 nan 0.000 0.432 70 G N -0.367 108.530 108.800 0.162 0.000 2.422 70 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 70 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 70 G C 1.544 176.506 174.900 0.102 0.000 1.146 70 G CA 0.774 45.972 45.100 0.163 0.000 0.769 70 G HN 0.493 nan 8.290 nan 0.000 0.547 71 G N 0.820 109.671 108.800 0.085 0.000 2.453 71 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 71 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 71 G C 1.770 176.664 174.900 -0.009 0.000 1.201 71 G CA 0.686 45.822 45.100 0.061 0.000 0.784 71 G HN 0.385 nan 8.290 nan 0.000 0.545 72 L N 0.295 121.496 121.223 -0.037 0.000 2.021 72 L HA -0.197 4.143 4.340 0.000 0.000 0.215 72 L C 2.652 179.290 176.870 -0.387 0.000 1.074 72 L CA 1.999 56.719 54.840 -0.200 0.000 0.760 72 L CB -0.297 41.636 42.059 -0.210 0.000 0.889 72 L HN 0.269 nan 8.230 nan 0.000 0.433 73 D N -0.068 120.195 120.400 -0.227 0.000 2.078 73 D HA -0.243 4.397 4.640 0.000 0.000 0.193 73 D C 2.197 178.477 176.300 -0.033 0.000 0.990 73 D CA 1.814 55.778 54.000 -0.060 0.000 0.827 73 D CB -0.088 40.912 40.800 0.333 0.000 0.975 73 D HN 0.310 nan 8.370 nan 0.000 0.451 74 R N -0.053 120.460 120.500 0.021 0.000 2.159 74 R HA -0.090 4.250 4.340 0.000 0.000 0.237 74 R C 1.988 178.266 176.300 -0.036 0.000 1.131 74 R CA 1.393 57.503 56.100 0.017 0.000 0.982 74 R CB -0.580 29.742 30.300 0.036 0.000 0.868 74 R HN 0.167 nan 8.270 nan 0.000 0.453 75 V N 1.312 121.174 119.914 -0.086 0.000 2.331 75 V HA -0.111 4.009 4.120 0.000 0.000 0.242 75 V C 2.449 178.450 176.094 -0.156 0.000 1.034 75 V CA 1.393 63.627 62.300 -0.110 0.000 1.027 75 V CB -0.323 31.429 31.823 -0.119 0.000 0.667 75 V HN 0.243 nan 8.190 nan 0.000 0.457 76 I N 1.377 121.796 120.570 -0.251 0.000 2.118 76 I HA -0.286 3.884 4.170 0.000 0.000 0.241 76 I C 2.722 178.737 176.117 -0.170 0.000 1.070 76 I CA 2.093 63.215 61.300 -0.297 0.000 1.327 76 I CB -0.555 37.114 38.000 -0.551 0.000 1.034 76 I HN 0.503 nan 8.210 nan 0.000 0.405 77 S N 0.387 116.029 115.700 -0.096 0.000 2.440 77 S HA -0.157 4.313 4.470 0.000 0.000 0.238 77 S C 1.756 176.339 174.600 -0.029 0.000 1.010 77 S CA 1.010 59.204 58.200 -0.010 0.000 0.972 77 S CB -0.213 63.019 63.200 0.054 0.000 0.774 77 S HN 0.331 nan 8.310 nan 0.000 0.501 78 M N 0.689 120.257 119.600 -0.053 0.000 2.431 78 M HA 0.390 4.870 4.480 0.000 0.000 0.237 78 M C 1.341 177.601 176.300 -0.065 0.000 1.130 78 M CA -0.024 55.247 55.300 -0.048 0.000 1.002 78 M CB -0.897 31.677 32.600 -0.043 0.000 1.524 78 M HN 0.355 nan 8.290 nan 0.000 0.482 79 L N 1.075 122.245 121.223 -0.089 0.000 2.261 79 L HA -0.212 4.128 4.340 0.000 0.000 0.216 79 L C 1.138 177.962 176.870 -0.077 0.000 1.114 79 L CA 1.112 55.892 54.840 -0.101 0.000 0.777 79 L CB -0.456 41.520 42.059 -0.138 0.000 0.910 79 L HN 0.370 nan 8.230 nan 0.000 0.440 80 D N -1.615 118.748 120.400 -0.060 0.000 2.538 80 D HA -0.041 4.599 4.640 0.000 0.000 0.234 80 D C 0.135 176.413 176.300 -0.037 0.000 1.191 80 D CA -0.040 53.932 54.000 -0.047 0.000 0.828 80 D CB -0.542 40.236 40.800 -0.037 0.000 0.981 80 D HN 0.310 nan 8.370 nan 0.000 0.490 81 N N 0.527 119.203 118.700 -0.041 0.000 2.824 81 N HA -0.044 4.696 4.740 0.000 0.000 0.224 81 N C 0.728 176.216 175.510 -0.038 0.000 1.418 81 N CA -0.241 52.788 53.050 -0.034 0.000 0.743 81 N CB 0.476 38.946 38.487 -0.028 0.000 1.395 81 N HN -0.226 nan 8.380 nan 0.000 0.548 82 Q N 0.927 120.704 119.800 -0.039 0.000 2.082 82 Q HA -0.268 4.072 4.340 0.000 0.000 0.211 82 Q C 1.964 177.943 176.000 -0.035 0.000 1.002 82 Q CA 2.317 58.096 55.803 -0.040 0.000 0.868 82 Q CB -0.364 28.352 28.738 -0.037 0.000 0.931 82 Q HN 0.751 nan 8.270 nan 0.000 0.414 83 A N 0.607 123.409 122.820 -0.029 0.000 1.870 83 A HA -0.308 4.012 4.320 0.000 0.000 0.219 83 A C 2.369 179.937 177.584 -0.026 0.000 1.286 83 A CA 3.028 55.050 52.037 -0.025 0.000 0.682 83 A CB -1.418 17.570 19.000 -0.021 0.000 0.844 83 A HN 0.498 nan 8.150 nan 0.000 0.460 84 T N -0.209 114.329 114.554 -0.027 0.000 2.674 84 T HA -0.143 4.207 4.350 0.000 0.000 0.265 84 T C 1.867 176.548 174.700 -0.031 0.000 1.039 84 T CA 1.498 63.582 62.100 -0.027 0.000 1.150 84 T CB -0.556 68.296 68.868 -0.026 0.000 0.864 84 T HN 0.362 nan 8.240 nan 0.000 0.427 85 L N 1.966 123.166 121.223 -0.038 0.000 2.010 85 L HA -0.223 4.117 4.340 0.000 0.000 0.219 85 L C 1.951 178.795 176.870 -0.044 0.000 1.077 85 L CA 2.018 56.830 54.840 -0.048 0.000 0.773 85 L CB -0.911 41.112 42.059 -0.061 0.000 0.892 85 L HN 0.167 nan 8.230 nan 0.000 0.436 86 D N -0.458 119.917 120.400 -0.041 0.000 2.104 86 D HA -0.184 4.456 4.640 0.000 0.000 0.194 86 D C 2.140 178.427 176.300 -0.022 0.000 0.994 86 D CA 1.693 55.671 54.000 -0.037 0.000 0.830 86 D CB -0.242 40.537 40.800 -0.034 0.000 0.959 86 D HN 0.541 nan 8.370 nan 0.000 0.452 87 A N 1.063 123.874 122.820 -0.015 0.000 1.865 87 A HA -0.230 4.090 4.320 0.000 0.000 0.217 87 A C 2.035 179.632 177.584 0.021 0.000 1.191 87 A CA 2.093 54.129 52.037 -0.001 0.000 0.623 87 A CB -0.626 18.366 19.000 -0.013 0.000 0.826 87 A HN 0.098 nan 8.150 nan 0.000 0.444 88 D N -0.326 120.078 120.400 0.007 0.000 2.117 88 D HA -0.084 4.556 4.640 0.000 0.000 0.197 88 D C 1.895 178.232 176.300 0.061 0.000 0.987 88 D CA 1.022 55.042 54.000 0.034 0.000 0.829 88 D CB -0.238 40.563 40.800 0.001 0.000 0.961 88 D HN 0.404 nan 8.370 nan 0.000 0.460 89 L N 0.108 121.334 121.223 0.006 0.000 2.046 89 L HA -0.143 4.197 4.340 0.000 0.000 0.208 89 L C 2.568 179.435 176.870 -0.005 0.000 1.077 89 L CA 1.194 56.020 54.840 -0.023 0.000 0.747 89 L CB -0.413 41.605 42.059 -0.068 0.000 0.896 89 L HN 0.013 nan 8.230 nan 0.000 0.432 90 A N -0.659 122.168 122.820 0.012 0.000 1.908 90 A HA -0.324 3.996 4.320 0.000 0.000 0.218 90 A C 2.097 179.717 177.584 0.060 0.000 1.181 90 A CA 2.106 54.154 52.037 0.019 0.000 0.627 90 A CB -0.846 18.167 19.000 0.022 0.000 0.818 90 A HN 0.524 nan 8.150 nan 0.000 0.445 91 H N -0.097 118.972 119.070 -0.001 0.000 2.290 91 H HA -0.042 4.514 4.556 0.000 0.000 0.298 91 H C 1.772 177.130 175.328 0.049 0.000 1.087 91 H CA 2.062 58.122 56.048 0.020 0.000 1.291 91 H CB -0.332 29.441 29.762 0.020 0.000 1.369 91 H HN 0.356 nan 8.280 nan 0.000 0.492 92 L N 0.197 121.469 121.223 0.082 0.000 2.079 92 L HA -0.205 4.135 4.340 0.000 0.000 0.210 92 L C 2.691 179.623 176.870 0.104 0.000 1.081 92 L CA 1.725 56.619 54.840 0.090 0.000 0.752 92 L CB -0.418 41.683 42.059 0.071 0.000 0.896 92 L HN 0.320 nan 8.230 nan 0.000 0.433 93 K N -0.160 120.244 120.400 0.007 0.000 2.026 93 K HA -0.171 4.149 4.320 0.000 0.000 0.208 93 K C 2.251 178.859 176.600 0.014 0.000 1.048 93 K CA 1.698 57.977 56.287 -0.013 0.000 0.929 93 K CB 0.011 32.479 32.500 -0.053 0.000 0.713 93 K HN 0.139 nan 8.250 nan 0.000 0.439 94 S N 1.147 116.829 115.700 -0.030 0.000 2.383 94 S HA -0.181 4.289 4.470 0.000 0.000 0.229 94 S C 1.794 176.356 174.600 -0.063 0.000 1.030 94 S CA 1.394 59.560 58.200 -0.057 0.000 1.002 94 S CB -0.174 62.967 63.200 -0.098 0.000 0.829 94 S HN 0.421 nan 8.310 nan 0.000 0.467 95 Q N -0.646 119.111 119.800 -0.072 0.000 2.230 95 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 95 Q C 1.502 177.445 176.000 -0.095 0.000 0.963 95 Q CA 1.087 56.836 55.803 -0.090 0.000 0.866 95 Q CB -0.074 28.602 28.738 -0.103 0.000 0.931 95 Q HN 0.661 nan 8.270 nan 0.000 0.452 96 H N -0.360 118.702 119.070 -0.012 0.000 2.553 96 H HA 0.032 4.588 4.556 0.000 0.000 0.276 96 H C 1.196 176.529 175.328 0.009 0.000 0.979 96 H CA 0.341 56.408 56.048 0.032 0.000 1.268 96 H CB 0.343 30.161 29.762 0.094 0.000 1.450 96 H HN 0.108 nan 8.280 nan 0.000 0.527 97 D N 0.947 121.402 120.400 0.091 0.000 2.106 97 D HA -0.137 4.503 4.640 0.000 0.000 0.191 97 D C -0.470 175.842 176.300 0.020 0.000 0.997 97 D CA 1.419 55.440 54.000 0.036 0.000 0.834 97 D CB -1.199 39.604 40.800 0.006 0.000 0.956 97 D HN 0.399 nan 8.370 nan 0.000 0.448 98 P HA -0.065 nan 4.420 nan 0.000 0.228 98 P C 0.989 178.282 177.300 -0.011 0.000 1.151 98 P CA 0.868 63.962 63.100 -0.009 0.000 0.770 98 P CB 0.128 31.815 31.700 -0.022 0.000 0.786 99 R N 0.034 120.531 120.500 -0.005 0.000 2.310 99 R HA 0.045 4.385 4.340 0.000 0.000 0.202 99 R C 0.381 176.687 176.300 0.009 0.000 0.933 99 R CA 0.805 56.896 56.100 -0.015 0.000 1.054 99 R CB -1.329 28.951 30.300 -0.033 0.000 0.985 99 R HN 0.212 nan 8.270 nan 0.000 0.489 100 T N -1.336 113.234 114.554 0.026 0.000 3.110 100 T HA -0.223 4.127 4.350 0.000 0.000 0.445 100 T C 0.038 174.769 174.700 0.052 0.000 0.772 100 T CA 0.386 62.506 62.100 0.032 0.000 2.271 100 T CB -2.111 66.766 68.868 0.015 0.000 1.657 100 T HN 0.154 nan 8.240 nan 0.000 0.594 101 I N 1.156 121.784 120.570 0.096 0.000 2.359 101 I HA 0.350 4.520 4.170 0.000 0.000 0.294 101 I C 0.725 176.934 176.117 0.153 0.000 0.987 101 I CA -0.975 60.409 61.300 0.141 0.000 1.225 101 I CB 1.207 39.357 38.000 0.251 0.000 1.366 101 I HN 0.356 nan 8.210 nan 0.000 0.466 102 D N 9.224 129.709 120.400 0.141 0.000 2.382 102 D HA 0.041 4.681 4.640 0.000 0.000 0.259 102 D C -1.242 175.178 176.300 0.200 0.000 1.224 102 D CA -1.970 52.110 54.000 0.133 0.000 0.894 102 D CB 1.145 42.014 40.800 0.113 0.000 1.127 102 D HN 0.288 nan 8.370 nan 0.000 0.487 103 P HA -0.182 nan 4.420 nan 0.000 0.220 103 P C 1.465 178.919 177.300 0.258 0.000 1.144 103 P CA 0.512 63.727 63.100 0.192 0.000 0.800 103 P CB 0.314 32.044 31.700 0.050 0.000 0.772 104 V N 0.556 120.588 119.914 0.196 0.000 2.490 104 V HA -0.239 3.881 4.120 0.000 0.000 0.250 104 V C 2.312 178.545 176.094 0.231 0.000 1.061 104 V CA 2.017 64.427 62.300 0.184 0.000 1.064 104 V CB -1.724 30.180 31.823 0.134 0.000 0.670 104 V HN 0.197 nan 8.190 nan 0.000 0.461 105 N N -0.338 118.518 118.700 0.260 0.000 2.149 105 N HA -0.163 4.577 4.740 0.000 0.000 0.188 105 N C 1.640 177.297 175.510 0.245 0.000 1.019 105 N CA 1.177 54.376 53.050 0.248 0.000 0.857 105 N CB -0.223 38.407 38.487 0.238 0.000 0.997 105 N HN 0.404 nan 8.380 nan 0.000 0.426 106 F N 0.336 120.408 119.950 0.203 0.000 2.451 106 F HA -0.076 4.451 4.527 0.000 0.000 0.299 106 F C 1.963 177.961 175.800 0.330 0.000 1.101 106 F CA 0.482 58.628 58.000 0.243 0.000 1.436 106 F CB -0.079 39.006 39.000 0.141 0.000 1.074 106 F HN -0.109 nan 8.300 nan 0.000 0.553 107 V N -1.391 118.750 119.914 0.378 0.000 2.446 107 V HA -0.187 3.933 4.120 0.000 0.000 0.244 107 V C 2.244 178.454 176.094 0.192 0.000 1.039 107 V CA 1.133 63.596 62.300 0.273 0.000 1.045 107 V CB -0.516 31.425 31.823 0.198 0.000 0.681 107 V HN 0.085 nan 8.190 nan 0.000 0.459 108 V N -0.278 119.754 119.914 0.196 0.000 2.282 108 V HA -0.321 3.799 4.120 0.000 0.000 0.249 108 V C 2.188 178.363 176.094 0.135 0.000 1.057 108 V CA 2.597 65.003 62.300 0.178 0.000 1.032 108 V CB -0.796 31.151 31.823 0.206 0.000 0.645 108 V HN 0.515 nan 8.190 nan 0.000 0.447 109 F N 0.961 120.889 119.950 -0.037 0.000 2.043 109 F HA -0.274 4.253 4.527 0.000 0.000 0.297 109 F C 2.736 178.375 175.800 -0.269 0.000 1.121 109 F CA 2.526 60.419 58.000 -0.179 0.000 1.199 109 F CB -0.414 38.492 39.000 -0.157 0.000 0.968 109 F HN -0.057 nan 8.300 nan 0.000 0.478 110 R N 0.545 120.948 120.500 -0.161 0.000 2.113 110 R HA -0.231 4.109 4.340 0.000 0.000 0.244 110 R C 2.278 178.383 176.300 -0.324 0.000 1.142 110 R CA 2.006 57.703 56.100 -0.671 0.000 0.953 110 R CB -0.223 29.762 30.300 -0.526 0.000 0.860 110 R HN 0.188 nan 8.270 nan 0.000 0.438 111 K N 0.225 120.557 120.400 -0.114 0.000 1.978 111 K HA -0.144 4.176 4.320 0.000 0.000 0.214 111 K C 2.157 178.746 176.600 -0.018 0.000 1.049 111 K CA 1.556 57.841 56.287 -0.003 0.000 0.939 111 K CB -0.783 31.770 32.500 0.088 0.000 0.721 111 K HN 0.310 nan 8.250 nan 0.000 0.441 112 A N 1.836 124.600 122.820 -0.093 0.000 1.917 112 A HA -0.204 4.116 4.320 0.000 0.000 0.219 112 A C 2.297 179.539 177.584 -0.570 0.000 1.182 112 A CA 1.708 53.443 52.037 -0.504 0.000 0.633 112 A CB -0.748 17.791 19.000 -0.770 0.000 0.819 112 A HN 0.251 nan 8.150 nan 0.000 0.448 113 L N -0.081 120.777 121.223 -0.607 0.000 2.012 113 L HA -0.152 4.188 4.340 0.000 0.000 0.210 113 L C 2.324 178.959 176.870 -0.391 0.000 1.073 113 L CA 1.854 56.395 54.840 -0.500 0.000 0.748 113 L CB -0.427 41.408 42.059 -0.373 0.000 0.891 113 L HN 0.471 nan 8.230 nan 0.000 0.431 114 I N -0.656 119.719 120.570 -0.325 0.000 2.118 114 I HA -0.388 3.782 4.170 0.000 0.000 0.241 114 I C 2.582 178.380 176.117 -0.532 0.000 1.070 114 I CA 1.358 62.440 61.300 -0.363 0.000 1.327 114 I CB -0.698 37.224 38.000 -0.130 0.000 1.034 114 I HN 0.422 nan 8.210 nan 0.000 0.405 115 A N 0.569 123.179 122.820 -0.351 0.000 1.849 115 A HA -0.267 4.053 4.320 0.000 0.000 0.217 115 A C 2.378 179.726 177.584 -0.395 0.000 1.202 115 A CA 2.881 54.729 52.037 -0.316 0.000 0.629 115 A CB -1.359 17.517 19.000 -0.207 0.000 0.834 115 A HN 0.410 nan 8.150 nan 0.000 0.447 116 T N -0.361 113.930 114.554 -0.439 0.000 2.665 116 T HA -0.161 4.189 4.350 0.000 0.000 0.268 116 T C 1.873 176.408 174.700 -0.275 0.000 1.035 116 T CA 1.806 63.632 62.100 -0.458 0.000 1.151 116 T CB -0.575 67.852 68.868 -0.736 0.000 0.862 116 T HN 0.156 nan 8.240 nan 0.000 0.438 117 V N 1.449 121.210 119.914 -0.255 0.000 2.307 117 V HA -0.112 4.008 4.120 0.000 0.000 0.245 117 V C 2.887 178.777 176.094 -0.339 0.000 1.045 117 V CA 1.621 63.840 62.300 -0.136 0.000 1.024 117 V CB -1.216 30.389 31.823 -0.364 0.000 0.651 117 V HN 0.541 nan 8.190 nan 0.000 0.449 118 A N 0.626 122.883 122.820 -0.940 0.000 1.877 118 A HA -0.109 4.211 4.320 0.000 0.000 0.216 118 A C 2.420 179.826 177.584 -0.296 0.000 1.186 118 A CA 1.952 53.448 52.037 -0.903 0.000 0.620 118 A CB -1.332 16.887 19.000 -1.302 0.000 0.822 118 A HN 0.539 nan 8.150 nan 0.000 0.443 119 G N -1.613 107.015 108.800 -0.287 0.000 2.462 119 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 119 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 119 G C 1.459 176.314 174.900 -0.074 0.000 1.121 119 G CA 1.713 46.718 45.100 -0.158 0.000 0.758 119 G HN 0.464 nan 8.290 nan 0.000 0.559 120 T N -0.539 114.000 114.554 -0.024 0.000 3.033 120 T HA 0.111 4.461 4.350 0.000 0.000 0.248 120 T C 1.767 176.517 174.700 0.084 0.000 1.040 120 T CA 0.175 62.304 62.100 0.049 0.000 1.133 120 T CB -0.044 68.914 68.868 0.150 0.000 0.895 120 T HN 0.229 nan 8.240 nan 0.000 0.465 121 F N 1.863 121.803 119.950 -0.017 0.000 2.234 121 F HA 0.379 4.906 4.527 0.000 0.000 0.296 121 F C 1.198 177.026 175.800 0.045 0.000 1.089 121 F CA 1.230 59.254 58.000 0.040 0.000 1.343 121 F CB -0.031 39.049 39.000 0.132 0.000 1.040 121 F HN 0.323 nan 8.300 nan 0.000 0.498 122 G N -0.636 108.261 108.800 0.162 0.000 2.423 122 G HA2 -0.123 3.837 3.960 0.000 0.000 0.684 122 G HA3 -0.123 3.837 3.960 0.000 0.000 0.684 122 G C 0.196 175.228 174.900 0.220 0.000 1.309 122 G CA -0.434 44.709 45.100 0.070 0.000 0.950 122 G HN 0.772 nan 8.290 nan 0.000 0.587 123 V N -2.210 117.783 119.914 0.131 0.000 2.982 123 V HA -0.136 3.984 4.120 0.000 0.000 0.265 123 V C 2.483 178.718 176.094 0.235 0.000 1.122 123 V CA 2.533 64.927 62.300 0.156 0.000 1.143 123 V CB -1.524 30.353 31.823 0.089 0.000 0.726 123 V HN 1.213 nan 8.190 nan 0.000 0.507 124 C N -0.644 118.849 119.300 0.322 0.000 2.456 124 C HA 0.238 4.698 4.460 0.000 0.000 0.279 124 C C 1.413 176.655 174.990 0.419 0.000 1.427 124 C CA -0.886 58.365 59.018 0.387 0.000 1.778 124 C CB -1.859 26.180 27.740 0.497 0.000 1.842 124 C HN 0.636 nan 8.230 nan 0.000 0.531 125 F N 3.177 123.314 119.950 0.311 0.000 2.579 125 F HA -0.023 4.504 4.527 0.000 0.000 0.397 125 F C 0.626 176.472 175.800 0.077 0.000 1.027 125 F CA 0.617 58.652 58.000 0.059 0.000 1.217 125 F CB 0.275 39.283 39.000 0.012 0.000 0.986 125 F HN 0.176 nan 8.300 nan 0.000 0.551 126 D N 6.976 127.096 120.400 -0.466 0.000 2.494 126 D HA 0.084 4.724 4.640 0.000 0.000 0.217 126 D C 1.143 177.229 176.300 -0.356 0.000 1.153 126 D CA -0.080 53.767 54.000 -0.255 0.000 0.954 126 D CB 0.693 41.407 40.800 -0.143 0.000 1.034 126 D HN 0.445 nan 8.370 nan 0.000 0.518 127 V N 5.605 125.431 119.914 -0.147 0.000 2.231 127 V HA -0.207 3.913 4.120 0.000 0.000 0.250 127 V C -0.437 175.707 176.094 0.084 0.000 1.058 127 V CA 2.086 64.433 62.300 0.079 0.000 1.022 127 V CB -1.295 30.652 31.823 0.208 0.000 0.640 127 V HN 0.560 nan 8.190 nan 0.000 0.445 128 P HA -0.195 nan 4.420 nan 0.000 0.215 128 P C 1.651 178.967 177.300 0.027 0.000 1.157 128 P CA 2.451 65.580 63.100 0.047 0.000 0.868 128 P CB -0.157 31.559 31.700 0.027 0.000 0.788 129 A N -0.846 121.958 122.820 -0.025 0.000 1.908 129 A HA -0.174 4.146 4.320 0.000 0.000 0.218 129 A C 2.265 179.780 177.584 -0.114 0.000 1.181 129 A CA 1.652 53.634 52.037 -0.092 0.000 0.627 129 A CB -1.937 16.971 19.000 -0.153 0.000 0.818 129 A HN 0.191 nan 8.150 nan 0.000 0.445 130 W N 0.003 121.202 121.300 -0.169 0.000 2.379 130 W HA -0.135 4.525 4.660 0.000 0.000 0.307 130 W C 2.787 179.347 176.519 0.068 0.000 1.200 130 W CA 1.688 58.989 57.345 -0.073 0.000 1.297 130 W CB -0.389 28.997 29.460 -0.124 0.000 1.140 130 W HN 0.434 nan 8.180 nan 0.000 0.507 131 Q N -0.601 119.377 119.800 0.296 0.000 2.096 131 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 131 Q C 2.459 178.578 176.000 0.198 0.000 0.982 131 Q CA 1.559 57.513 55.803 0.252 0.000 0.850 131 Q CB -0.995 27.850 28.738 0.178 0.000 0.901 131 Q HN 0.420 nan 8.270 nan 0.000 0.422 132 G N 0.604 109.465 108.800 0.103 0.000 2.453 132 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 132 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 132 G C 1.482 176.391 174.900 0.016 0.000 1.201 132 G CA 1.103 46.230 45.100 0.045 0.000 0.784 132 G HN 0.406 nan 8.290 nan 0.000 0.545 133 c N -0.632 117.944 118.600 -0.041 0.000 2.432 133 c HA 0.059 4.629 4.570 0.000 0.000 0.280 133 c C 2.381 176.433 174.090 -0.063 0.000 1.353 133 c CA 0.445 56.709 56.329 -0.108 0.000 1.766 133 c CB -1.223 41.146 42.510 -0.236 0.000 1.924 133 c HN 0.545 nan 8.230 nan 0.000 0.509 134 Y N 3.010 123.289 120.300 -0.035 0.000 2.224 134 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 134 Y C 2.146 178.073 175.900 0.045 0.000 1.146 134 Y CA 1.807 59.938 58.100 0.053 0.000 1.182 134 Y CB -0.573 38.008 38.460 0.201 0.000 0.983 134 Y HN 0.265 nan 8.280 nan 0.000 0.524 135 N N 0.574 119.291 118.700 0.027 0.000 2.166 135 N HA -0.172 4.568 4.740 0.000 0.000 0.186 135 N C 1.774 177.190 175.510 -0.156 0.000 1.019 135 N CA 1.525 54.540 53.050 -0.059 0.000 0.856 135 N CB -0.382 38.141 38.487 0.059 0.000 0.993 135 N HN 0.345 nan 8.380 nan 0.000 0.426 136 I N 1.226 121.717 120.570 -0.132 0.000 2.248 136 I HA -0.220 3.950 4.170 0.000 0.000 0.248 136 I C 2.030 178.034 176.117 -0.187 0.000 1.107 136 I CA 0.946 62.164 61.300 -0.137 0.000 1.373 136 I CB -0.869 37.059 38.000 -0.121 0.000 1.055 136 I HN 0.126 nan 8.210 nan 0.000 0.418 137 I N 0.504 120.916 120.570 -0.263 0.000 2.277 137 I HA -0.179 3.991 4.170 0.000 0.000 0.243 137 I C 2.749 178.661 176.117 -0.341 0.000 1.094 137 I CA 1.094 62.218 61.300 -0.293 0.000 1.393 137 I CB -0.532 37.272 38.000 -0.325 0.000 1.078 137 I HN 0.080 nan 8.210 nan 0.000 0.417 138 A N 1.154 123.688 122.820 -0.476 0.000 1.908 138 A HA -0.294 4.026 4.320 0.000 0.000 0.218 138 A C 2.271 179.661 177.584 -0.323 0.000 1.181 138 A CA 2.265 54.070 52.037 -0.387 0.000 0.627 138 A CB -0.525 18.304 19.000 -0.285 0.000 0.818 138 A HN 0.277 nan 8.150 nan 0.000 0.445 139 K N -0.079 120.183 120.400 -0.231 0.000 1.991 139 K HA -0.087 4.233 4.320 0.000 0.000 0.212 139 K C 1.962 178.448 176.600 -0.189 0.000 1.049 139 K CA 2.146 58.327 56.287 -0.176 0.000 0.932 139 K CB -1.257 31.169 32.500 -0.122 0.000 0.717 139 K HN 0.290 nan 8.250 nan 0.000 0.441 140 G N 0.558 109.251 108.800 -0.179 0.000 2.475 140 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 140 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 140 G C 1.591 176.383 174.900 -0.181 0.000 1.125 140 G CA 1.253 46.260 45.100 -0.154 0.000 0.755 140 G HN 0.391 nan 8.290 nan 0.000 0.565 141 I N 0.654 121.066 120.570 -0.264 0.000 2.584 141 I HA 0.035 4.205 4.170 0.000 0.000 0.255 141 I C 1.393 177.271 176.117 -0.398 0.000 1.145 141 I CA 1.413 62.516 61.300 -0.328 0.000 1.462 141 I CB 0.231 37.974 38.000 -0.428 0.000 1.102 141 I HN 0.262 nan 8.210 nan 0.000 0.433 142 T N -1.808 112.480 114.554 -0.444 0.000 3.866 142 T HA 0.314 4.664 4.350 0.000 0.000 0.241 142 T C 0.731 175.287 174.700 -0.241 0.000 1.017 142 T CA -0.452 61.415 62.100 -0.388 0.000 1.300 142 T CB -0.005 68.486 68.868 -0.629 0.000 0.968 142 T HN 0.268 nan 8.240 nan 0.000 0.595 143 G N 1.355 110.051 108.800 -0.174 0.000 2.780 143 G HA2 0.060 4.020 3.960 0.000 0.000 0.334 143 G HA3 0.060 4.020 3.960 0.000 0.000 0.334 143 G C 0.297 175.140 174.900 -0.095 0.000 0.244 143 G CA 0.709 45.738 45.100 -0.118 0.000 1.197 143 G HN 0.634 nan 8.290 nan 0.000 0.369 144 S N 0.696 116.341 115.700 -0.093 0.000 4.400 144 S HA 0.326 4.796 4.470 0.000 0.000 0.209 144 S C 1.865 176.445 174.600 -0.034 0.000 1.056 144 S CA 0.570 58.735 58.200 -0.057 0.000 1.814 144 S CB 0.148 63.315 63.200 -0.055 0.000 0.808 144 S HN 0.624 nan 8.310 nan 0.000 0.749 145 D N 1.545 121.937 120.400 -0.014 0.000 2.088 145 D HA 0.150 4.790 4.640 0.000 0.000 0.196 145 D C 0.859 177.154 176.300 -0.008 0.000 0.983 145 D CA 1.499 55.498 54.000 -0.002 0.000 0.846 145 D CB -0.126 40.684 40.800 0.017 0.000 0.992 145 D HN 0.467 nan 8.370 nan 0.000 0.448 146 A N -1.001 121.817 122.820 -0.002 0.000 2.653 146 A HA 0.725 5.045 4.320 0.000 0.000 0.231 146 A C 0.102 177.683 177.584 -0.005 0.000 1.146 146 A CA 0.138 52.170 52.037 -0.009 0.000 1.024 146 A CB 0.324 19.326 19.000 0.004 0.000 1.202 146 A HN 0.601 nan 8.150 nan 0.000 0.543 147 A N 0.000 122.824 122.820 0.007 0.000 2.254 147 A HA 0.000 4.320 4.320 0.000 0.000 0.244 147 A CA 0.000 52.059 52.037 0.036 0.000 0.836 147 A CB 0.000 19.088 19.000 0.146 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486