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 1x9f_1_E DATA FIRST_RESID 5 DATA SEQUENCE DCcSYEDRRE IRHIWDDVWS SSFTDRRVAI VRAVFDDLFK HYPTSKALFE DATA SEQUENCE RVKIDEPESG EFKSHLVRVA NGLKLLINLL DDTLVLQSHL GHLADQHIQR DATA SEQUENCE KGVTKEYFRG IGEAFARVLP QVLSCFNVDA WNRcFHRLVA RIAKDLP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.274 176.300 -0.043 0.000 2.045 5 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 5 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 6 C N 0.626 119.904 119.300 -0.036 0.000 2.364 6 C HA 0.677 5.137 4.460 -0.000 0.000 0.356 6 C C 1.155 176.118 174.990 -0.044 0.000 1.201 6 C CA -0.990 58.007 59.018 -0.036 0.000 2.227 6 C CB 1.126 28.852 27.740 -0.024 0.000 2.387 6 C HN 0.640 nan 8.230 nan 0.000 0.546 7 c N 4.139 122.708 118.600 -0.052 0.000 2.218 7 c HA 0.449 5.019 4.570 -0.000 0.000 0.353 7 c C 1.198 175.267 174.090 -0.035 0.000 1.070 7 c CA -0.136 56.154 56.329 -0.064 0.000 1.497 7 c CB -2.274 40.180 42.510 -0.094 0.000 1.951 7 c HN 1.062 nan 8.230 nan 0.000 0.493 8 S N 4.311 120.001 115.700 -0.017 0.000 2.606 8 S HA 0.072 4.542 4.470 -0.000 0.000 0.257 8 S C 0.759 175.388 174.600 0.048 0.000 1.327 8 S CA -0.055 58.162 58.200 0.028 0.000 0.984 8 S CB 0.185 63.405 63.200 0.033 0.000 0.941 8 S HN 0.833 nan 8.310 nan 0.000 0.576 9 Y N 1.223 121.509 120.300 -0.023 0.000 2.242 9 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 9 Y C 2.216 178.111 175.900 -0.008 0.000 1.137 9 Y CA 2.214 60.303 58.100 -0.018 0.000 1.181 9 Y CB -0.409 38.042 38.460 -0.015 0.000 0.989 9 Y HN 0.831 nan 8.280 nan 0.000 0.527 10 E N 0.111 120.380 120.200 0.115 0.000 2.047 10 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 10 E C 1.814 178.409 176.600 -0.008 0.000 0.987 10 E CA 1.533 57.966 56.400 0.054 0.000 0.799 10 E CB -0.271 29.468 29.700 0.065 0.000 0.752 10 E HN 0.451 nan 8.360 nan 0.000 0.449 11 D N 0.363 120.754 120.400 -0.015 0.000 2.104 11 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 11 D C 1.940 178.210 176.300 -0.051 0.000 0.994 11 D CA 1.070 55.053 54.000 -0.027 0.000 0.830 11 D CB -0.225 40.550 40.800 -0.040 0.000 0.959 11 D HN 0.106 nan 8.370 nan 0.000 0.452 12 R N 0.217 120.649 120.500 -0.114 0.000 2.081 12 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 12 R C 2.412 178.623 176.300 -0.148 0.000 1.131 12 R CA 1.002 57.006 56.100 -0.160 0.000 0.960 12 R CB -0.156 30.000 30.300 -0.241 0.000 0.856 12 R HN 0.121 nan 8.270 nan 0.000 0.436 13 R N 0.952 121.336 120.500 -0.193 0.000 2.075 13 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 13 R C 1.987 178.301 176.300 0.024 0.000 1.126 13 R CA 1.284 57.317 56.100 -0.112 0.000 0.963 13 R CB 0.020 30.244 30.300 -0.126 0.000 0.858 13 R HN 0.140 nan 8.270 nan 0.000 0.435 14 E N 0.579 120.805 120.200 0.043 0.000 2.077 14 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 14 E C 1.989 178.703 176.600 0.189 0.000 0.989 14 E CA 1.362 57.836 56.400 0.124 0.000 0.800 14 E CB -0.066 29.684 29.700 0.084 0.000 0.746 14 E HN 0.466 nan 8.360 nan 0.000 0.452 15 I N 0.419 121.081 120.570 0.153 0.000 2.315 15 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 15 I C 2.576 178.847 176.117 0.257 0.000 1.117 15 I CA 0.738 62.187 61.300 0.248 0.000 1.404 15 I CB -0.194 37.915 38.000 0.182 0.000 1.071 15 I HN 0.010 nan 8.210 nan 0.000 0.419 16 R N -0.092 120.502 120.500 0.157 0.000 2.083 16 R HA -0.258 4.082 4.340 -0.000 0.000 0.237 16 R C 2.377 178.821 176.300 0.240 0.000 1.137 16 R CA 2.090 58.292 56.100 0.169 0.000 0.951 16 R CB -0.732 29.616 30.300 0.079 0.000 0.851 16 R HN 0.472 nan 8.270 nan 0.000 0.434 17 H N 1.242 120.401 119.070 0.149 0.000 2.253 17 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 17 H C 1.919 177.360 175.328 0.188 0.000 1.074 17 H CA 1.914 58.047 56.048 0.141 0.000 1.263 17 H CB -0.286 29.537 29.762 0.102 0.000 1.363 17 H HN -0.033 nan 8.280 nan 0.000 0.489 18 I N 0.322 120.756 120.570 -0.227 0.000 2.113 18 I HA -0.380 3.790 4.170 -0.000 0.000 0.242 18 I C 2.543 178.692 176.117 0.053 0.000 1.057 18 I CA 1.675 62.916 61.300 -0.099 0.000 1.314 18 I CB -1.651 36.541 38.000 0.320 0.000 1.022 18 I HN 0.598 nan 8.210 nan 0.000 0.408 19 W N 1.925 123.247 121.300 0.037 0.000 2.350 19 W HA -0.240 4.420 4.660 -0.000 0.000 0.289 19 W C 1.983 178.555 176.519 0.089 0.000 1.215 19 W CA 1.434 58.829 57.345 0.083 0.000 1.236 19 W CB -0.159 29.362 29.460 0.102 0.000 1.130 19 W HN 0.270 nan 8.180 nan 0.000 0.541 20 D N 0.197 120.664 120.400 0.112 0.000 2.221 20 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 20 D C 1.193 177.465 176.300 -0.047 0.000 0.982 20 D CA 1.614 55.647 54.000 0.055 0.000 0.857 20 D CB -0.522 40.337 40.800 0.099 0.000 0.934 20 D HN 0.226 nan 8.370 nan 0.000 0.475 21 D N -1.034 119.289 120.400 -0.129 0.000 2.301 21 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 21 D C 2.261 178.419 176.300 -0.238 0.000 0.979 21 D CA 0.356 54.264 54.000 -0.153 0.000 0.874 21 D CB 0.350 41.060 40.800 -0.150 0.000 0.968 21 D HN 0.205 nan 8.370 nan 0.000 0.510 22 V N -2.318 117.365 119.914 -0.384 0.000 2.535 22 V HA 0.034 4.154 4.120 -0.000 0.000 0.246 22 V C 0.860 176.690 176.094 -0.440 0.000 1.045 22 V CA 0.404 62.416 62.300 -0.481 0.000 1.058 22 V CB -0.371 31.023 31.823 -0.714 0.000 0.689 22 V HN 0.176 nan 8.190 nan 0.000 0.461 23 W N 2.242 123.116 121.300 -0.709 0.000 1.714 23 W HA 0.608 5.268 4.660 -0.000 0.000 0.363 23 W C 0.695 177.077 176.519 -0.229 0.000 0.724 23 W CA -0.188 56.876 57.345 -0.469 0.000 1.804 23 W CB 0.823 29.956 29.460 -0.545 0.000 1.900 23 W HN 0.352 nan 8.180 nan 0.000 0.296 24 S N 2.206 117.803 115.700 -0.172 0.000 2.646 24 S HA 0.166 4.636 4.470 -0.000 0.000 0.192 24 S C 0.849 175.388 174.600 -0.102 0.000 1.218 24 S CA 0.574 58.730 58.200 -0.073 0.000 1.545 24 S CB -0.431 62.722 63.200 -0.079 0.000 0.737 24 S HN 0.455 nan 8.310 nan 0.000 0.467 25 S N 1.330 116.998 115.700 -0.053 0.000 2.963 25 S HA -0.130 4.340 4.470 -0.000 0.000 0.360 25 S C 0.520 175.107 174.600 -0.020 0.000 1.198 25 S CA 0.566 58.783 58.200 0.030 0.000 0.962 25 S CB -0.508 62.750 63.200 0.096 0.000 0.628 25 S HN 1.167 nan 8.310 nan 0.000 0.446 26 S N 1.790 117.503 115.700 0.021 0.000 2.763 26 S HA 0.380 4.850 4.470 -0.000 0.000 0.237 26 S C -0.297 174.125 174.600 -0.297 0.000 0.966 26 S CA -0.740 57.393 58.200 -0.112 0.000 1.017 26 S CB -0.908 62.211 63.200 -0.136 0.000 0.780 26 S HN 0.549 nan 8.310 nan 0.000 0.476 27 F N 0.769 120.654 119.950 -0.108 0.000 2.557 27 F HA 0.466 4.993 4.527 -0.000 0.000 0.336 27 F C 1.674 177.378 175.800 -0.160 0.000 1.058 27 F CA -1.036 56.903 58.000 -0.102 0.000 0.988 27 F CB 1.346 40.295 39.000 -0.085 0.000 1.275 27 F HN 0.033 nan 8.300 nan 0.000 0.488 28 T N -3.019 111.567 114.554 0.053 0.000 3.051 28 T HA 0.014 4.364 4.350 -0.000 0.000 0.255 28 T C 0.975 175.626 174.700 -0.081 0.000 1.085 28 T CA 0.645 62.706 62.100 -0.066 0.000 1.109 28 T CB -0.356 68.487 68.868 -0.041 0.000 0.921 28 T HN 0.462 nan 8.240 nan 0.000 0.488 29 D N 1.853 122.232 120.400 -0.035 0.000 2.192 29 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 29 D C 2.162 178.402 176.300 -0.100 0.000 1.007 29 D CA 1.436 55.400 54.000 -0.060 0.000 0.859 29 D CB -0.143 40.620 40.800 -0.063 0.000 0.936 29 D HN 0.283 nan 8.370 nan 0.000 0.447 30 R N 0.293 120.710 120.500 -0.138 0.000 2.081 30 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 30 R C 2.351 178.530 176.300 -0.201 0.000 1.131 30 R CA 1.457 57.453 56.100 -0.173 0.000 0.960 30 R CB 0.038 30.215 30.300 -0.205 0.000 0.856 30 R HN 0.266 nan 8.270 nan 0.000 0.436 31 R N -0.388 119.953 120.500 -0.265 0.000 2.127 31 R HA 0.003 4.343 4.340 -0.000 0.000 0.217 31 R C 1.872 178.095 176.300 -0.127 0.000 1.074 31 R CA 1.122 57.064 56.100 -0.264 0.000 0.991 31 R CB -0.513 29.462 30.300 -0.542 0.000 0.895 31 R HN 0.020 nan 8.270 nan 0.000 0.450 32 V N 2.143 121.992 119.914 -0.108 0.000 2.252 32 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 32 V C 2.749 178.817 176.094 -0.043 0.000 1.056 32 V CA 2.313 64.578 62.300 -0.057 0.000 1.022 32 V CB -0.857 30.944 31.823 -0.038 0.000 0.641 32 V HN 0.613 nan 8.190 nan 0.000 0.445 33 A N -0.608 122.175 122.820 -0.061 0.000 1.930 33 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 33 A C 2.167 179.706 177.584 -0.075 0.000 1.175 33 A CA 1.686 53.690 52.037 -0.055 0.000 0.627 33 A CB -0.475 18.485 19.000 -0.067 0.000 0.815 33 A HN 0.517 nan 8.150 nan 0.000 0.443 34 I N -0.552 119.956 120.570 -0.103 0.000 2.163 34 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 34 I C 2.323 178.350 176.117 -0.149 0.000 1.081 34 I CA 1.155 62.374 61.300 -0.135 0.000 1.353 34 I CB -0.351 37.562 38.000 -0.145 0.000 1.054 34 I HN 0.134 nan 8.210 nan 0.000 0.407 35 V N 0.835 120.702 119.914 -0.078 0.000 2.407 35 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 35 V C 2.616 178.713 176.094 0.006 0.000 1.055 35 V CA 1.749 64.011 62.300 -0.063 0.000 1.049 35 V CB -0.827 31.052 31.823 0.093 0.000 0.662 35 V HN 0.403 nan 8.190 nan 0.000 0.455 36 R N 0.333 120.856 120.500 0.040 0.000 2.083 36 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 36 R C 2.309 178.629 176.300 0.033 0.000 1.137 36 R CA 1.904 58.065 56.100 0.102 0.000 0.951 36 R CB -0.456 29.896 30.300 0.086 0.000 0.851 36 R HN 0.488 nan 8.270 nan 0.000 0.434 37 A N 0.217 122.999 122.820 -0.064 0.000 1.902 37 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 37 A C 2.295 179.753 177.584 -0.211 0.000 1.181 37 A CA 1.584 53.555 52.037 -0.110 0.000 0.623 37 A CB -0.566 18.357 19.000 -0.128 0.000 0.818 37 A HN 0.239 nan 8.150 nan 0.000 0.443 38 V N -1.155 118.536 119.914 -0.370 0.000 2.287 38 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 38 V C 2.331 178.061 176.094 -0.606 0.000 1.053 38 V CA 2.289 64.210 62.300 -0.632 0.000 1.027 38 V CB -0.998 30.166 31.823 -1.098 0.000 0.646 38 V HN 0.552 nan 8.190 nan 0.000 0.447 39 F N 0.400 120.092 119.950 -0.430 0.000 2.146 39 F HA -0.107 4.420 4.527 0.000 0.000 0.298 39 F C 2.337 177.669 175.800 -0.780 0.000 1.096 39 F CA 1.496 59.076 58.000 -0.700 0.000 1.275 39 F CB -0.704 37.922 39.000 -0.624 0.000 1.008 39 F HN 0.192 nan 8.300 nan 0.000 0.480 40 D N 0.111 120.435 120.400 -0.126 0.000 2.133 40 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 40 D C 2.045 178.348 176.300 0.005 0.000 0.997 40 D CA 1.593 55.611 54.000 0.030 0.000 0.840 40 D CB -0.553 40.286 40.800 0.065 0.000 0.947 40 D HN 0.263 nan 8.370 nan 0.000 0.452 41 D N 0.391 120.756 120.400 -0.059 0.000 2.104 41 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 41 D C 2.299 178.680 176.300 0.134 0.000 0.994 41 D CA 0.433 54.461 54.000 0.047 0.000 0.830 41 D CB -0.185 40.567 40.800 -0.080 0.000 0.959 41 D HN 0.112 nan 8.370 nan 0.000 0.452 42 L N 0.129 121.291 121.223 -0.103 0.000 2.012 42 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 42 L C 2.248 179.234 176.870 0.194 0.000 1.073 42 L CA 1.652 56.481 54.840 -0.019 0.000 0.748 42 L CB -0.901 40.991 42.059 -0.278 0.000 0.891 42 L HN -0.053 nan 8.230 nan 0.000 0.431 43 F N -0.023 120.042 119.950 0.191 0.000 2.293 43 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 43 F C 2.493 178.358 175.800 0.107 0.000 1.086 43 F CA 1.143 59.226 58.000 0.137 0.000 1.375 43 F CB -1.075 37.973 39.000 0.080 0.000 1.045 43 F HN 0.165 nan 8.300 nan 0.000 0.516 44 K N -0.338 120.216 120.400 0.256 0.000 2.097 44 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 44 K C 1.470 178.019 176.600 -0.084 0.000 1.050 44 K CA 1.610 57.930 56.287 0.055 0.000 0.938 44 K CB -0.126 32.359 32.500 -0.024 0.000 0.718 44 K HN 0.290 nan 8.250 nan 0.000 0.442 45 H N -2.342 116.759 119.070 0.052 0.000 2.595 45 H HA 0.103 4.659 4.556 -0.000 0.000 0.265 45 H C -0.424 174.659 175.328 -0.409 0.000 0.953 45 H CA 0.552 56.509 56.048 -0.152 0.000 1.197 45 H CB 0.483 30.166 29.762 -0.132 0.000 1.438 45 H HN 0.067 nan 8.280 nan 0.000 0.531 46 Y N 0.202 120.657 120.300 0.259 0.000 2.513 46 Y HA 0.231 4.781 4.550 -0.000 0.000 0.341 46 Y C -2.005 174.028 175.900 0.222 0.000 1.075 46 Y CA -2.413 55.846 58.100 0.265 0.000 1.190 46 Y CB 1.295 39.961 38.460 0.344 0.000 1.111 46 Y HN 0.065 nan 8.280 nan 0.000 0.644 47 P HA -0.150 nan 4.420 nan 0.000 0.222 47 P C 1.444 178.835 177.300 0.152 0.000 1.147 47 P CA 1.642 64.856 63.100 0.190 0.000 0.790 47 P CB 0.051 31.813 31.700 0.103 0.000 0.780 48 T N -2.516 112.160 114.554 0.202 0.000 3.051 48 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 48 T C 1.899 176.682 174.700 0.137 0.000 1.127 48 T CA 1.278 63.490 62.100 0.187 0.000 1.107 48 T CB -1.107 67.922 68.868 0.268 0.000 0.898 48 T HN 0.243 nan 8.240 nan 0.000 0.517 49 S N 1.245 116.946 115.700 0.001 0.000 2.428 49 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 49 S C 1.986 176.669 174.600 0.137 0.000 1.014 49 S CA 0.568 58.605 58.200 -0.271 0.000 0.957 49 S CB -0.460 62.354 63.200 -0.644 0.000 0.784 49 S HN 0.546 nan 8.310 nan 0.000 0.499 50 K N 1.450 121.864 120.400 0.022 0.000 2.218 50 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 50 K C 2.079 178.611 176.600 -0.113 0.000 1.046 50 K CA 1.121 57.167 56.287 -0.400 0.000 0.933 50 K CB -0.527 31.568 32.500 -0.675 0.000 0.728 50 K HN 0.531 nan 8.250 nan 0.000 0.454 51 A N 0.568 123.360 122.820 -0.046 0.000 2.119 51 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 51 A C 1.756 179.304 177.584 -0.060 0.000 1.153 51 A CA 0.715 52.726 52.037 -0.043 0.000 0.692 51 A CB -0.315 18.675 19.000 -0.016 0.000 0.799 51 A HN 0.276 nan 8.150 nan 0.000 0.458 52 L N -1.993 119.166 121.223 -0.106 0.000 2.551 52 L HA 0.004 4.344 4.340 -0.000 0.000 0.228 52 L C 0.760 177.294 176.870 -0.560 0.000 1.153 52 L CA 0.542 55.176 54.840 -0.344 0.000 0.851 52 L CB -0.291 41.472 42.059 -0.493 0.000 0.959 52 L HN 0.399 nan 8.230 nan 0.000 0.451 53 F N -0.987 118.913 119.950 -0.083 0.000 2.708 53 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 53 F C 1.745 177.470 175.800 -0.125 0.000 1.118 53 F CA -0.262 57.671 58.000 -0.112 0.000 1.307 53 F CB -0.056 38.898 39.000 -0.077 0.000 0.986 53 F HN -0.014 nan 8.300 nan 0.000 0.522 54 E N 0.226 120.416 120.200 -0.016 0.000 2.152 54 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 54 E C 2.284 178.871 176.600 -0.023 0.000 0.983 54 E CA 0.308 56.685 56.400 -0.038 0.000 0.818 54 E CB 0.020 29.689 29.700 -0.051 0.000 0.758 54 E HN 0.172 nan 8.360 nan 0.000 0.467 55 R N 1.340 121.825 120.500 -0.026 0.000 2.115 55 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 55 R C 1.956 178.265 176.300 0.015 0.000 1.111 55 R CA 1.227 57.319 56.100 -0.014 0.000 0.976 55 R CB -0.069 30.213 30.300 -0.029 0.000 0.870 55 R HN 0.226 nan 8.270 nan 0.000 0.445 56 V N -1.325 118.609 119.914 0.033 0.000 3.514 56 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 56 V C 0.043 176.255 176.094 0.197 0.000 1.346 56 V CA -0.203 62.156 62.300 0.097 0.000 1.156 56 V CB -0.647 31.178 31.823 0.004 0.000 1.029 56 V HN 0.173 nan 8.190 nan 0.000 0.428 57 K N 0.269 120.713 120.400 0.074 0.000 3.239 57 K HA -0.210 4.110 4.320 -0.000 0.000 0.270 57 K C 0.785 177.247 176.600 -0.229 0.000 1.049 57 K CA 0.928 57.204 56.287 -0.018 0.000 0.769 57 K CB -1.917 30.600 32.500 0.028 0.000 1.305 57 K HN 0.742 nan 8.250 nan 0.000 0.469 58 I N -0.738 119.583 120.570 -0.415 0.000 2.423 58 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 58 I C 2.080 177.862 176.117 -0.559 0.000 1.151 58 I CA 1.777 62.535 61.300 -0.903 0.000 1.421 58 I CB -0.462 37.161 38.000 -0.628 0.000 1.079 58 I HN 0.291 nan 8.210 nan 0.000 0.431 59 D N 1.715 121.926 120.400 -0.315 0.000 2.265 59 D HA -0.218 4.422 4.640 -0.000 0.000 0.208 59 D C 0.502 176.696 176.300 -0.176 0.000 0.977 59 D CA 1.084 54.960 54.000 -0.208 0.000 0.871 59 D CB -0.379 40.340 40.800 -0.135 0.000 0.925 59 D HN 0.626 nan 8.370 nan 0.000 0.485 60 E N 1.147 121.236 120.200 -0.185 0.000 2.916 60 E HA 0.146 4.496 4.350 -0.000 0.000 0.217 60 E C -1.904 174.629 176.600 -0.113 0.000 1.100 60 E CA -1.618 54.718 56.400 -0.108 0.000 0.891 60 E CB 1.685 31.359 29.700 -0.044 0.000 1.311 60 E HN 0.122 nan 8.360 nan 0.000 0.421 61 P HA -0.144 nan 4.420 nan 0.000 0.228 61 P C 0.360 177.755 177.300 0.159 0.000 1.151 61 P CA 0.995 64.028 63.100 -0.111 0.000 0.770 61 P CB 0.492 32.125 31.700 -0.112 0.000 0.786 62 E N -0.517 119.735 120.200 0.086 0.000 2.499 62 E HA 0.064 4.414 4.350 -0.000 0.000 0.199 62 E C 1.603 178.259 176.600 0.092 0.000 1.016 62 E CA 0.182 56.639 56.400 0.095 0.000 0.933 62 E CB 0.104 29.834 29.700 0.051 0.000 1.050 62 E HN 0.334 nan 8.360 nan 0.000 0.462 63 S N -0.628 115.140 115.700 0.113 0.000 2.428 63 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 63 S C 1.722 176.377 174.600 0.092 0.000 1.014 63 S CA 1.125 59.379 58.200 0.090 0.000 0.957 63 S CB 0.110 63.360 63.200 0.084 0.000 0.784 63 S HN 0.323 nan 8.310 nan 0.000 0.499 64 G N 2.235 111.103 108.800 0.114 0.000 2.659 64 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.212 64 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.212 64 G C 0.957 175.915 174.900 0.096 0.000 1.226 64 G CA 0.345 45.496 45.100 0.085 0.000 0.739 64 G HN 0.558 nan 8.290 nan 0.000 0.528 65 E N 0.322 120.589 120.200 0.112 0.000 2.110 65 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 65 E C 2.206 178.915 176.600 0.182 0.000 0.988 65 E CA 1.367 57.843 56.400 0.125 0.000 0.804 65 E CB -0.289 29.476 29.700 0.108 0.000 0.745 65 E HN 0.634 nan 8.360 nan 0.000 0.458 66 F N 2.277 122.261 119.950 0.056 0.000 2.206 66 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 66 F C 2.146 178.009 175.800 0.105 0.000 1.090 66 F CA 1.108 59.149 58.000 0.068 0.000 1.323 66 F CB 0.077 39.089 39.000 0.019 0.000 1.028 66 F HN -0.182 nan 8.300 nan 0.000 0.492 67 K N -0.097 120.328 120.400 0.040 0.000 2.057 67 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 67 K C 2.354 178.921 176.600 -0.056 0.000 1.050 67 K CA 1.569 57.830 56.287 -0.042 0.000 0.935 67 K CB -0.436 32.088 32.500 0.039 0.000 0.715 67 K HN 0.371 nan 8.250 nan 0.000 0.439 68 S N 0.483 116.188 115.700 0.008 0.000 2.382 68 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 68 S C 2.008 176.620 174.600 0.019 0.000 1.027 68 S CA 1.570 59.785 58.200 0.026 0.000 0.991 68 S CB -0.518 62.716 63.200 0.057 0.000 0.823 68 S HN 0.456 nan 8.310 nan 0.000 0.469 69 H N 1.672 120.691 119.070 -0.085 0.000 2.353 69 H HA 0.105 4.661 4.556 -0.000 0.000 0.300 69 H C 1.847 177.102 175.328 -0.121 0.000 1.090 69 H CA 1.859 57.852 56.048 -0.092 0.000 1.327 69 H CB -0.475 29.209 29.762 -0.130 0.000 1.383 69 H HN 0.383 nan 8.280 nan 0.000 0.508 70 L N -0.426 120.593 121.223 -0.339 0.000 2.046 70 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 70 L C 2.507 179.326 176.870 -0.085 0.000 1.077 70 L CA 1.065 55.747 54.840 -0.263 0.000 0.747 70 L CB -0.370 41.548 42.059 -0.236 0.000 0.896 70 L HN 0.236 nan 8.230 nan 0.000 0.432 71 V N -0.381 119.502 119.914 -0.051 0.000 2.427 71 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 71 V C 2.594 178.750 176.094 0.103 0.000 1.051 71 V CA 1.560 63.883 62.300 0.038 0.000 1.048 71 V CB -0.666 31.173 31.823 0.027 0.000 0.666 71 V HN 0.398 nan 8.190 nan 0.000 0.456 72 R N -0.243 120.278 120.500 0.035 0.000 2.091 72 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 72 R C 2.234 178.602 176.300 0.113 0.000 1.136 72 R CA 1.577 57.720 56.100 0.073 0.000 0.959 72 R CB -0.527 29.799 30.300 0.043 0.000 0.856 72 R HN 0.447 nan 8.270 nan 0.000 0.437 73 V N 0.819 120.763 119.914 0.050 0.000 2.307 73 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 73 V C 2.487 178.767 176.094 0.311 0.000 1.045 73 V CA 1.859 64.272 62.300 0.188 0.000 1.024 73 V CB -0.819 31.137 31.823 0.222 0.000 0.651 73 V HN 0.381 nan 8.190 nan 0.000 0.449 74 A N 0.788 123.814 122.820 0.342 0.000 1.859 74 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 74 A C 2.037 180.027 177.584 0.677 0.000 1.198 74 A CA 2.650 55.033 52.037 0.577 0.000 0.629 74 A CB -0.975 18.304 19.000 0.464 0.000 0.830 74 A HN 0.600 nan 8.150 nan 0.000 0.446 75 N N -0.212 118.834 118.700 0.577 0.000 2.223 75 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 75 N C 1.718 177.299 175.510 0.118 0.000 1.016 75 N CA 1.293 54.553 53.050 0.349 0.000 0.863 75 N CB -0.401 38.286 38.487 0.332 0.000 0.983 75 N HN 0.494 nan 8.380 nan 0.000 0.429 76 G N 0.605 109.515 108.800 0.183 0.000 2.421 76 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 76 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 76 G C 1.411 176.372 174.900 0.101 0.000 1.171 76 G CA 0.532 45.731 45.100 0.165 0.000 0.775 76 G HN 0.219 nan 8.290 nan 0.000 0.543 77 L N 0.886 122.193 121.223 0.140 0.000 2.046 77 L HA 0.047 4.386 4.340 -0.000 0.000 0.208 77 L C 2.646 179.388 176.870 -0.214 0.000 1.077 77 L CA 2.323 57.181 54.840 0.031 0.000 0.747 77 L CB -0.586 41.599 42.059 0.210 0.000 0.896 77 L HN 0.231 nan 8.230 nan 0.000 0.432 78 K N -0.319 119.963 120.400 -0.196 0.000 2.103 78 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 78 K C 2.091 178.442 176.600 -0.415 0.000 1.048 78 K CA 1.771 57.762 56.287 -0.492 0.000 0.930 78 K CB -0.750 31.034 32.500 -1.194 0.000 0.716 78 K HN 0.430 nan 8.250 nan 0.000 0.444 79 L N 0.229 121.287 121.223 -0.275 0.000 1.994 79 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 79 L C 2.179 178.906 176.870 -0.239 0.000 1.071 79 L CA 1.566 56.260 54.840 -0.244 0.000 0.745 79 L CB -0.318 41.605 42.059 -0.227 0.000 0.892 79 L HN 0.276 nan 8.230 nan 0.000 0.431 80 L N -0.490 120.618 121.223 -0.192 0.000 2.013 80 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 80 L C 2.596 179.300 176.870 -0.277 0.000 1.073 80 L CA 1.117 55.847 54.840 -0.183 0.000 0.753 80 L CB -0.648 41.309 42.059 -0.170 0.000 0.890 80 L HN 0.293 nan 8.230 nan 0.000 0.432 81 I N -0.027 120.289 120.570 -0.423 0.000 2.179 81 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 81 I C 1.981 177.917 176.117 -0.302 0.000 1.088 81 I CA 1.540 62.556 61.300 -0.472 0.000 1.357 81 I CB -1.292 36.160 38.000 -0.913 0.000 1.051 81 I HN 0.396 nan 8.210 nan 0.000 0.409 82 N N 0.597 119.131 118.700 -0.277 0.000 2.575 82 N HA -0.086 4.654 4.740 -0.000 0.000 0.192 82 N C 1.180 176.601 175.510 -0.148 0.000 1.200 82 N CA 0.393 53.336 53.050 -0.178 0.000 0.897 82 N CB 0.424 38.810 38.487 -0.168 0.000 0.990 82 N HN 0.210 nan 8.380 nan 0.000 0.449 83 L N 0.073 121.200 121.223 -0.160 0.000 2.817 83 L HA 0.245 4.585 4.340 -0.000 0.000 0.248 83 L C 1.672 178.476 176.870 -0.111 0.000 1.133 83 L CA 0.315 55.081 54.840 -0.123 0.000 0.935 83 L CB -0.013 41.974 42.059 -0.119 0.000 1.266 83 L HN 0.064 nan 8.230 nan 0.000 0.535 84 L N -0.468 120.673 121.223 -0.138 0.000 2.447 84 L HA -0.170 4.170 4.340 -0.000 0.000 0.225 84 L C 1.174 177.977 176.870 -0.113 0.000 1.148 84 L CA 1.031 55.788 54.840 -0.138 0.000 0.808 84 L CB -0.074 41.884 42.059 -0.168 0.000 0.928 84 L HN 0.245 nan 8.230 nan 0.000 0.448 85 D N -1.028 119.319 120.400 -0.089 0.000 2.433 85 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 85 D C -0.404 175.885 176.300 -0.018 0.000 1.114 85 D CA 0.178 54.147 54.000 -0.052 0.000 0.837 85 D CB 0.379 41.147 40.800 -0.053 0.000 0.984 85 D HN 0.180 nan 8.370 nan 0.000 0.505 86 D N -0.732 119.647 120.400 -0.034 0.000 2.502 86 D HA 0.060 4.700 4.640 -0.000 0.000 0.301 86 D C 1.333 177.617 176.300 -0.027 0.000 1.202 86 D CA 0.018 54.004 54.000 -0.024 0.000 0.878 86 D CB 1.179 41.959 40.800 -0.034 0.000 1.062 86 D HN -0.069 nan 8.370 nan 0.000 0.499 87 T N -1.582 112.962 114.554 -0.016 0.000 2.803 87 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 87 T C 1.799 176.487 174.700 -0.020 0.000 1.052 87 T CA 0.797 62.885 62.100 -0.021 0.000 1.136 87 T CB -0.046 68.817 68.868 -0.008 0.000 0.864 87 T HN 0.273 nan 8.240 nan 0.000 0.467 88 L N 0.476 121.691 121.223 -0.015 0.000 2.072 88 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 88 L C 2.960 179.823 176.870 -0.011 0.000 1.079 88 L CA 0.625 55.457 54.840 -0.013 0.000 0.752 88 L CB -0.583 41.469 42.059 -0.011 0.000 0.906 88 L HN 0.149 nan 8.230 nan 0.000 0.436 89 V N 0.210 120.115 119.914 -0.014 0.000 2.332 89 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 89 V C 2.442 178.539 176.094 0.006 0.000 1.055 89 V CA 1.787 64.080 62.300 -0.012 0.000 1.038 89 V CB -0.498 31.307 31.823 -0.031 0.000 0.651 89 V HN 0.337 nan 8.190 nan 0.000 0.450 90 L N 0.166 121.383 121.223 -0.010 0.000 1.989 90 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 90 L C 2.540 179.411 176.870 0.002 0.000 1.071 90 L CA 2.525 57.363 54.840 -0.004 0.000 0.749 90 L CB -0.887 41.147 42.059 -0.042 0.000 0.890 90 L HN 0.412 nan 8.230 nan 0.000 0.431 91 Q N -1.155 118.635 119.800 -0.018 0.000 2.077 91 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 91 Q C 2.379 178.370 176.000 -0.015 0.000 0.989 91 Q CA 2.428 58.215 55.803 -0.028 0.000 0.853 91 Q CB -0.282 28.440 28.738 -0.027 0.000 0.907 91 Q HN 0.667 nan 8.270 nan 0.000 0.418 92 S N -0.777 114.927 115.700 0.007 0.000 2.343 92 S HA -0.239 4.231 4.470 -0.000 0.000 0.219 92 S C 1.858 176.489 174.600 0.050 0.000 1.033 92 S CA 1.594 59.807 58.200 0.023 0.000 1.014 92 S CB -0.520 62.695 63.200 0.026 0.000 0.915 92 S HN 0.701 nan 8.310 nan 0.000 0.435 93 H N 0.441 119.499 119.070 -0.020 0.000 2.387 93 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 93 H C 1.868 177.215 175.328 0.032 0.000 1.099 93 H CA 1.730 57.774 56.048 -0.005 0.000 1.315 93 H CB -0.527 29.206 29.762 -0.048 0.000 1.380 93 H HN 0.286 nan 8.280 nan 0.000 0.513 94 L N 0.111 121.261 121.223 -0.121 0.000 2.079 94 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 94 L C 2.693 179.459 176.870 -0.173 0.000 1.081 94 L CA 1.944 56.674 54.840 -0.183 0.000 0.752 94 L CB -1.324 40.660 42.059 -0.124 0.000 0.896 94 L HN 0.549 nan 8.230 nan 0.000 0.433 95 G N -2.346 106.391 108.800 -0.105 0.000 2.422 95 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 95 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 95 G C 1.598 176.461 174.900 -0.062 0.000 1.146 95 G CA 1.029 46.084 45.100 -0.074 0.000 0.769 95 G HN 0.551 nan 8.290 nan 0.000 0.547 96 H N -0.369 118.604 119.070 -0.162 0.000 2.357 96 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 96 H C 2.348 177.592 175.328 -0.140 0.000 1.082 96 H CA 1.231 57.200 56.048 -0.132 0.000 1.342 96 H CB -0.124 29.578 29.762 -0.100 0.000 1.389 96 H HN 0.210 nan 8.280 nan 0.000 0.511 97 L N 0.360 121.493 121.223 -0.149 0.000 2.083 97 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 97 L C 2.485 179.393 176.870 0.064 0.000 1.083 97 L CA 1.682 56.499 54.840 -0.038 0.000 0.752 97 L CB -1.079 40.908 42.059 -0.121 0.000 0.899 97 L HN 0.460 nan 8.230 nan 0.000 0.433 98 A N -0.769 122.012 122.820 -0.065 0.000 1.877 98 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 98 A C 1.990 179.558 177.584 -0.027 0.000 1.186 98 A CA 1.970 53.964 52.037 -0.071 0.000 0.620 98 A CB -0.780 18.145 19.000 -0.126 0.000 0.822 98 A HN 0.482 nan 8.150 nan 0.000 0.443 99 D N -0.396 119.953 120.400 -0.085 0.000 2.144 99 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 99 D C 2.146 178.384 176.300 -0.103 0.000 0.984 99 D CA 1.375 55.314 54.000 -0.102 0.000 0.834 99 D CB -0.460 40.251 40.800 -0.149 0.000 0.955 99 D HN 0.644 nan 8.370 nan 0.000 0.465 100 Q N -0.516 119.201 119.800 -0.138 0.000 2.124 100 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 100 Q C 1.748 177.669 176.000 -0.132 0.000 0.977 100 Q CA 1.108 56.822 55.803 -0.148 0.000 0.850 100 Q CB -0.108 28.532 28.738 -0.163 0.000 0.901 100 Q HN 0.515 nan 8.270 nan 0.000 0.429 101 H N -0.275 118.813 119.070 0.030 0.000 2.448 101 H HA 0.057 4.613 4.556 -0.000 0.000 0.292 101 H C 1.813 177.178 175.328 0.061 0.000 1.035 101 H CA 0.811 56.921 56.048 0.103 0.000 1.349 101 H CB 0.143 30.043 29.762 0.230 0.000 1.425 101 H HN 0.123 nan 8.280 nan 0.000 0.539 102 I N 0.559 121.194 120.570 0.109 0.000 2.335 102 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 102 I C 1.461 177.593 176.117 0.025 0.000 1.129 102 I CA 1.431 62.759 61.300 0.047 0.000 1.402 102 I CB -0.206 37.796 38.000 0.003 0.000 1.069 102 I HN 0.340 nan 8.210 nan 0.000 0.424 103 Q N 0.593 120.394 119.800 0.002 0.000 2.415 103 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 103 Q C -0.078 175.914 176.000 -0.013 0.000 0.946 103 Q CA 0.186 55.979 55.803 -0.015 0.000 0.951 103 Q CB 0.343 29.058 28.738 -0.037 0.000 1.026 103 Q HN 0.253 nan 8.270 nan 0.000 0.510 104 R N 1.444 121.948 120.500 0.005 0.000 2.310 104 R HA 0.237 4.577 4.340 -0.000 0.000 0.316 104 R C -0.623 175.696 176.300 0.031 0.000 1.004 104 R CA -0.327 55.773 56.100 -0.001 0.000 0.900 104 R CB 0.887 31.178 30.300 -0.015 0.000 1.152 104 R HN 0.030 nan 8.270 nan 0.000 0.513 105 K N 0.388 120.799 120.400 0.017 0.000 2.350 105 K HA 0.267 4.587 4.320 -0.000 0.000 0.279 105 K C 0.729 177.358 176.600 0.048 0.000 1.027 105 K CA 1.130 57.436 56.287 0.031 0.000 0.969 105 K CB 0.514 33.025 32.500 0.017 0.000 0.954 105 K HN 0.691 nan 8.250 nan 0.000 0.474 106 G N 1.978 110.824 108.800 0.076 0.000 2.259 106 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 106 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 106 G C -0.237 174.793 174.900 0.218 0.000 1.001 106 G CA -0.056 45.120 45.100 0.127 0.000 0.627 106 G HN 0.535 nan 8.290 nan 0.000 0.501 107 V N 3.155 123.193 119.914 0.206 0.000 2.479 107 V HA 0.548 4.668 4.120 -0.000 0.000 0.281 107 V C 0.978 177.207 176.094 0.225 0.000 1.031 107 V CA 0.835 63.325 62.300 0.317 0.000 1.038 107 V CB 0.691 32.726 31.823 0.354 0.000 0.981 107 V HN 0.884 nan 8.190 nan 0.000 0.478 108 T N 1.494 116.148 114.554 0.167 0.000 2.926 108 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 108 T C 0.773 175.529 174.700 0.093 0.000 1.054 108 T CA -0.935 61.160 62.100 -0.009 0.000 1.015 108 T CB 1.903 70.595 68.868 -0.293 0.000 1.167 108 T HN 0.419 nan 8.240 nan 0.000 0.526 109 K N 0.159 120.571 120.400 0.019 0.000 2.103 109 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 109 K C 2.145 178.762 176.600 0.029 0.000 1.048 109 K CA 1.698 58.004 56.287 0.032 0.000 0.930 109 K CB -0.137 32.349 32.500 -0.023 0.000 0.716 109 K HN 0.815 nan 8.250 nan 0.000 0.444 110 E N 0.141 120.296 120.200 -0.076 0.000 2.077 110 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 110 E C 1.679 178.171 176.600 -0.180 0.000 0.989 110 E CA 1.218 57.550 56.400 -0.114 0.000 0.800 110 E CB -0.020 29.599 29.700 -0.134 0.000 0.746 110 E HN 0.283 nan 8.360 nan 0.000 0.452 111 Y N -0.561 119.654 120.300 -0.142 0.000 2.274 111 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 111 Y C 2.024 177.798 175.900 -0.211 0.000 1.145 111 Y CA 0.778 58.731 58.100 -0.245 0.000 1.203 111 Y CB -0.753 37.668 38.460 -0.064 0.000 0.984 111 Y HN 0.130 nan 8.280 nan 0.000 0.533 112 F N -0.435 119.545 119.950 0.051 0.000 2.259 112 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 112 F C 2.600 178.402 175.800 0.003 0.000 1.088 112 F CA 0.995 59.011 58.000 0.026 0.000 1.358 112 F CB -0.230 38.746 39.000 -0.041 0.000 1.040 112 F HN -0.140 nan 8.300 nan 0.000 0.505 113 R N 0.443 121.008 120.500 0.108 0.000 2.083 113 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 113 R C 2.424 178.742 176.300 0.030 0.000 1.137 113 R CA 1.603 57.723 56.100 0.033 0.000 0.951 113 R CB -1.011 29.300 30.300 0.019 0.000 0.851 113 R HN 0.397 nan 8.270 nan 0.000 0.434 114 G N 0.887 109.606 108.800 -0.135 0.000 2.422 114 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 114 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 114 G C 1.361 176.250 174.900 -0.018 0.000 1.146 114 G CA 0.609 45.616 45.100 -0.156 0.000 0.769 114 G HN 0.331 nan 8.290 nan 0.000 0.547 115 I N 1.571 122.131 120.570 -0.017 0.000 2.394 115 I HA 0.044 4.214 4.170 -0.000 0.000 0.251 115 I C 2.756 179.012 176.117 0.231 0.000 1.136 115 I CA 1.370 62.688 61.300 0.029 0.000 1.425 115 I CB -0.332 37.684 38.000 0.026 0.000 1.079 115 I HN 0.115 nan 8.210 nan 0.000 0.425 116 G N -0.379 108.612 108.800 0.318 0.000 2.418 116 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 116 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 116 G C 1.533 176.551 174.900 0.197 0.000 1.158 116 G CA 0.837 46.128 45.100 0.317 0.000 0.771 116 G HN 0.477 nan 8.290 nan 0.000 0.545 117 E N 0.589 120.871 120.200 0.136 0.000 2.106 117 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 117 E C 2.876 179.468 176.600 -0.013 0.000 0.984 117 E CA 0.627 57.075 56.400 0.080 0.000 0.806 117 E CB -0.156 29.578 29.700 0.056 0.000 0.750 117 E HN 0.402 nan 8.360 nan 0.000 0.458 118 A N 0.867 123.645 122.820 -0.069 0.000 1.877 118 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 118 A C 1.928 179.376 177.584 -0.226 0.000 1.186 118 A CA 1.179 53.097 52.037 -0.197 0.000 0.620 118 A CB -0.824 17.993 19.000 -0.305 0.000 0.822 118 A HN 0.200 nan 8.150 nan 0.000 0.443 119 F N 0.051 119.893 119.950 -0.180 0.000 2.134 119 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 119 F C 2.756 178.444 175.800 -0.186 0.000 1.097 119 F CA 1.145 59.012 58.000 -0.222 0.000 1.264 119 F CB -0.146 38.692 39.000 -0.271 0.000 1.001 119 F HN 0.268 nan 8.300 nan 0.000 0.479 120 A N -0.530 122.378 122.820 0.146 0.000 2.015 120 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 120 A C 2.121 179.746 177.584 0.069 0.000 1.163 120 A CA 1.364 53.498 52.037 0.162 0.000 0.646 120 A CB -0.529 18.605 19.000 0.223 0.000 0.806 120 A HN 0.310 nan 8.150 nan 0.000 0.448 121 R N -1.220 119.278 120.500 -0.003 0.000 2.100 121 R HA 0.063 4.403 4.340 -0.000 0.000 0.220 121 R C 1.847 178.100 176.300 -0.078 0.000 1.091 121 R CA 1.237 57.318 56.100 -0.032 0.000 0.986 121 R CB -0.075 30.192 30.300 -0.055 0.000 0.888 121 R HN 0.320 nan 8.270 nan 0.000 0.444 122 V N 0.438 120.265 119.914 -0.146 0.000 2.426 122 V HA -0.104 4.016 4.120 -0.000 0.000 0.242 122 V C 2.146 178.086 176.094 -0.256 0.000 1.036 122 V CA 1.123 63.302 62.300 -0.202 0.000 1.044 122 V CB -0.276 31.379 31.823 -0.280 0.000 0.688 122 V HN 0.269 nan 8.190 nan 0.000 0.462 123 L N 0.958 121.972 121.223 -0.347 0.000 2.013 123 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 123 L C 0.009 176.509 176.870 -0.617 0.000 1.073 123 L CA 1.980 56.441 54.840 -0.631 0.000 0.753 123 L CB -1.903 39.489 42.059 -1.111 0.000 0.890 123 L HN 0.371 nan 8.230 nan 0.000 0.432 124 P HA -0.185 nan 4.420 nan 0.000 0.226 124 P C 1.168 178.404 177.300 -0.107 0.000 1.146 124 P CA 1.326 64.373 63.100 -0.088 0.000 0.773 124 P CB 0.012 31.770 31.700 0.096 0.000 0.772 125 Q N -0.481 119.230 119.800 -0.149 0.000 2.398 125 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 125 Q C 2.008 177.922 176.000 -0.144 0.000 0.932 125 Q CA 0.718 56.450 55.803 -0.118 0.000 0.916 125 Q CB 0.045 28.720 28.738 -0.104 0.000 1.024 125 Q HN 0.235 nan 8.270 nan 0.000 0.504 126 V N -2.013 117.775 119.914 -0.211 0.000 3.125 126 V HA 0.239 4.359 4.120 -0.000 0.000 0.249 126 V C 0.570 176.544 176.094 -0.201 0.000 1.113 126 V CA 0.068 62.243 62.300 -0.209 0.000 1.106 126 V CB -0.262 31.410 31.823 -0.253 0.000 0.768 126 V HN 0.191 nan 8.190 nan 0.000 0.468 127 L N -1.776 119.311 121.223 -0.227 0.000 2.434 127 L HA 0.890 5.230 4.340 -0.000 0.000 0.260 127 L C -0.687 176.145 176.870 -0.063 0.000 0.983 127 L CA -0.476 54.271 54.840 -0.155 0.000 0.820 127 L CB 2.085 44.029 42.059 -0.192 0.000 1.361 127 L HN -0.077 nan 8.230 nan 0.000 0.410 128 S N -0.400 115.296 115.700 -0.006 0.000 2.687 128 S HA 0.393 4.863 4.470 -0.000 0.000 0.283 128 S C 0.205 174.862 174.600 0.096 0.000 1.170 128 S CA -0.312 57.915 58.200 0.045 0.000 1.008 128 S CB 1.389 64.605 63.200 0.026 0.000 1.026 128 S HN 0.972 nan 8.310 nan 0.000 0.541 129 C N 1.302 120.667 119.300 0.109 0.000 4.365 129 C HA -0.176 4.284 4.460 -0.000 0.000 0.299 129 C C 0.030 175.133 174.990 0.189 0.000 1.409 129 C CA -0.028 59.066 59.018 0.127 0.000 2.007 129 C CB -2.646 25.169 27.740 0.125 0.000 1.264 129 C HN 0.719 nan 8.230 nan 0.000 0.777 130 F N 2.360 122.319 119.950 0.015 0.000 2.420 130 F HA 0.365 4.892 4.527 0.000 0.000 0.352 130 F C 0.514 176.338 175.800 0.039 0.000 1.108 130 F CA -0.899 57.104 58.000 0.005 0.000 1.162 130 F CB 0.266 39.235 39.000 -0.051 0.000 1.118 130 F HN 0.336 nan 8.300 nan 0.000 0.510 131 N N 5.877 124.279 118.700 -0.497 0.000 2.719 131 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 131 N C 0.902 175.971 175.510 -0.735 0.000 1.104 131 N CA -0.327 52.471 53.050 -0.422 0.000 0.981 131 N CB 0.776 39.160 38.487 -0.173 0.000 1.290 131 N HN 0.707 nan 8.380 nan 0.000 0.513 132 V N 3.239 122.774 119.914 -0.631 0.000 2.490 132 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 132 V C 1.133 177.176 176.094 -0.084 0.000 1.061 132 V CA 1.953 64.021 62.300 -0.387 0.000 1.064 132 V CB -0.241 31.564 31.823 -0.030 0.000 0.670 132 V HN 0.637 nan 8.190 nan 0.000 0.461 133 D N 0.622 120.965 120.400 -0.096 0.000 2.084 133 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 133 D C 2.270 178.540 176.300 -0.051 0.000 0.985 133 D CA 1.778 55.747 54.000 -0.052 0.000 0.826 133 D CB -0.499 40.272 40.800 -0.050 0.000 0.978 133 D HN 0.519 nan 8.370 nan 0.000 0.456 134 A N 0.835 123.621 122.820 -0.057 0.000 1.908 134 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 134 A C 2.119 179.701 177.584 -0.003 0.000 1.181 134 A CA 1.442 53.458 52.037 -0.035 0.000 0.627 134 A CB -1.228 17.759 19.000 -0.021 0.000 0.818 134 A HN 0.532 nan 8.150 nan 0.000 0.445 135 W N 1.148 122.362 121.300 -0.143 0.000 2.333 135 W HA -0.217 4.443 4.660 -0.000 0.000 0.316 135 W C 1.713 178.264 176.519 0.053 0.000 1.215 135 W CA 1.933 59.263 57.345 -0.026 0.000 1.278 135 W CB -0.737 28.727 29.460 0.006 0.000 1.154 135 W HN 0.540 nan 8.180 nan 0.000 0.486 136 N N 0.108 118.853 118.700 0.075 0.000 2.166 136 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 136 N C 1.933 177.300 175.510 -0.238 0.000 1.019 136 N CA 1.446 54.479 53.050 -0.028 0.000 0.856 136 N CB -0.341 38.119 38.487 -0.046 0.000 0.993 136 N HN 0.056 nan 8.380 nan 0.000 0.426 137 R N 0.409 120.788 120.500 -0.202 0.000 2.070 137 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 137 R C 2.122 178.335 176.300 -0.146 0.000 1.137 137 R CA 1.468 57.458 56.100 -0.184 0.000 0.945 137 R CB -0.333 29.895 30.300 -0.121 0.000 0.845 137 R HN 0.306 nan 8.270 nan 0.000 0.430 138 c N -0.749 117.743 118.600 -0.181 0.000 2.457 138 c HA -0.011 4.559 4.570 -0.000 0.000 0.278 138 c C 2.315 176.241 174.090 -0.273 0.000 1.309 138 c CA 0.001 56.197 56.329 -0.221 0.000 1.735 138 c CB -0.957 41.401 42.510 -0.254 0.000 1.992 138 c HN 0.485 nan 8.230 nan 0.000 0.493 139 F N 1.197 120.832 119.950 -0.524 0.000 2.134 139 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 139 F C 2.462 178.176 175.800 -0.143 0.000 1.097 139 F CA 1.948 59.646 58.000 -0.505 0.000 1.264 139 F CB -0.451 38.120 39.000 -0.714 0.000 1.001 139 F HN 0.304 nan 8.300 nan 0.000 0.479 140 H N -0.605 118.406 119.070 -0.098 0.000 2.353 140 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 140 H C 2.443 177.663 175.328 -0.181 0.000 1.090 140 H CA 1.508 57.502 56.048 -0.090 0.000 1.327 140 H CB -0.395 29.358 29.762 -0.015 0.000 1.383 140 H HN 0.042 nan 8.280 nan 0.000 0.508 141 R N 0.954 121.419 120.500 -0.059 0.000 2.081 141 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 141 R C 2.213 178.390 176.300 -0.204 0.000 1.131 141 R CA 1.099 57.128 56.100 -0.119 0.000 0.960 141 R CB -0.629 29.601 30.300 -0.116 0.000 0.856 141 R HN 0.343 nan 8.270 nan 0.000 0.436 142 L N 0.007 121.050 121.223 -0.301 0.000 2.017 142 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 142 L C 2.574 179.192 176.870 -0.420 0.000 1.073 142 L CA 1.030 55.647 54.840 -0.372 0.000 0.745 142 L CB -0.496 41.274 42.059 -0.482 0.000 0.894 142 L HN -0.040 nan 8.230 nan 0.000 0.432 143 V N -0.006 119.601 119.914 -0.512 0.000 2.515 143 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 143 V C 2.738 178.601 176.094 -0.386 0.000 1.058 143 V CA 1.523 63.535 62.300 -0.481 0.000 1.064 143 V CB -0.754 30.829 31.823 -0.401 0.000 0.675 143 V HN 0.466 nan 8.190 nan 0.000 0.461 144 A N 0.585 123.243 122.820 -0.271 0.000 1.892 144 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 144 A C 2.313 179.763 177.584 -0.224 0.000 1.188 144 A CA 2.511 54.427 52.037 -0.203 0.000 0.631 144 A CB -0.542 18.379 19.000 -0.131 0.000 0.822 144 A HN 0.477 nan 8.150 nan 0.000 0.447 145 R N 0.152 120.514 120.500 -0.229 0.000 2.066 145 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 145 R C 1.815 177.955 176.300 -0.265 0.000 1.131 145 R CA 1.860 57.834 56.100 -0.211 0.000 0.955 145 R CB -0.856 29.336 30.300 -0.180 0.000 0.851 145 R HN 0.557 nan 8.270 nan 0.000 0.432 146 I N 0.291 120.641 120.570 -0.367 0.000 2.208 146 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 146 I C 1.765 177.554 176.117 -0.546 0.000 1.097 146 I CA 1.631 62.651 61.300 -0.466 0.000 1.363 146 I CB -0.315 37.300 38.000 -0.642 0.000 1.051 146 I HN 0.252 nan 8.210 nan 0.000 0.413 147 A N -0.085 122.364 122.820 -0.619 0.000 2.337 147 A HA 0.017 4.337 4.320 -0.000 0.000 0.227 147 A C 2.083 179.513 177.584 -0.256 0.000 1.259 147 A CA -0.046 51.689 52.037 -0.502 0.000 0.870 147 A CB -0.394 18.284 19.000 -0.537 0.000 0.927 147 A HN 0.263 nan 8.150 nan 0.000 0.497 148 K N 0.427 120.697 120.400 -0.217 0.000 2.063 148 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 148 K C -0.068 176.471 176.600 -0.103 0.000 1.048 148 K CA 1.760 57.962 56.287 -0.141 0.000 0.928 148 K CB 0.035 32.460 32.500 -0.124 0.000 0.713 148 K HN 0.410 nan 8.250 nan 0.000 0.442 149 D N 0.073 120.415 120.400 -0.096 0.000 2.538 149 D HA 0.059 4.699 4.640 -0.000 0.000 0.231 149 D C 1.179 177.450 176.300 -0.048 0.000 1.229 149 D CA -0.036 53.926 54.000 -0.063 0.000 0.828 149 D CB 0.479 41.248 40.800 -0.052 0.000 1.035 149 D HN 0.192 nan 8.370 nan 0.000 0.495 150 L N 0.915 122.104 121.223 -0.057 0.000 2.131 150 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 150 L C -0.998 175.870 176.870 -0.004 0.000 1.087 150 L CA 0.649 55.478 54.840 -0.019 0.000 0.767 150 L CB -1.104 40.948 42.059 -0.011 0.000 0.917 150 L HN 0.040 nan 8.230 nan 0.000 0.441 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 151 P CB 0.000 31.682 31.700 -0.031 0.000 0.726