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 2zrs_1_E DATA FIRST_RESID 24 DATA SEQUENCE DQSFLWNVFQ RVDKDRSGVI SDTELQQALS NGTWTPFNPV TVRSIISMFD DATA SEQUENCE RENKAGVNFS EFTGVWKYIT DWQNVFRTYD RDNSGMIDKN ELKQALSGFG DATA SEQUENCE YRLSDQFHDI LIRKFDRQGR GQIAFDDFIQ GCIVLQRLTD IFRRYDTDQD DATA SEQUENCE GWIQVSYEQY LSMVFS 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.328 176.300 0.047 0.000 2.045 24 D CA 0.000 54.019 54.000 0.031 0.000 0.868 24 D CB 0.000 40.829 40.800 0.049 0.000 0.688 25 Q N 0.210 120.046 119.800 0.061 0.000 2.049 25 Q HA 0.048 4.389 4.340 0.001 0.000 0.198 25 Q C 1.668 177.786 176.000 0.196 0.000 0.971 25 Q CA 2.395 58.266 55.803 0.114 0.000 0.833 25 Q CB -0.404 28.385 28.738 0.084 0.000 0.896 25 Q HN 0.502 nan 8.270 nan 0.000 0.434 26 S N 0.018 115.806 115.700 0.147 0.000 2.382 26 S HA -0.117 4.354 4.470 0.001 0.000 0.228 26 S C 1.475 176.219 174.600 0.240 0.000 1.027 26 S CA 1.077 59.367 58.200 0.151 0.000 0.991 26 S CB -0.470 62.793 63.200 0.104 0.000 0.823 26 S HN 0.490 nan 8.310 nan 0.000 0.469 27 F N 2.511 122.505 119.950 0.073 0.000 2.113 27 F HA 0.060 4.588 4.527 0.002 0.000 0.297 27 F C 1.640 177.502 175.800 0.104 0.000 1.103 27 F CA 0.958 58.994 58.000 0.060 0.000 1.248 27 F CB -0.615 38.377 39.000 -0.014 0.000 0.999 27 F HN 0.066 nan 8.300 nan 0.000 0.475 28 L N -0.751 120.435 121.223 -0.062 0.000 2.353 28 L HA -0.227 4.114 4.340 0.001 0.000 0.220 28 L C 2.384 179.520 176.870 0.442 0.000 1.133 28 L CA 0.947 55.730 54.840 -0.095 0.000 0.798 28 L CB -0.740 41.286 42.059 -0.056 0.000 0.922 28 L HN 0.495 nan 8.230 nan 0.000 0.445 29 W N 0.932 122.315 121.300 0.137 0.000 2.588 29 W HA -0.052 4.609 4.660 0.002 0.000 0.277 29 W C 1.811 178.301 176.519 -0.048 0.000 1.221 29 W CA 0.738 57.985 57.345 -0.163 0.000 1.355 29 W CB -0.035 29.090 29.460 -0.557 0.000 1.083 29 W HN 0.181 nan 8.180 nan 0.000 0.581 30 N N 0.412 119.147 118.700 0.058 0.000 2.166 30 N HA -0.177 4.564 4.740 0.001 0.000 0.186 30 N C 1.716 177.141 175.510 -0.141 0.000 1.019 30 N CA 2.264 55.294 53.050 -0.032 0.000 0.856 30 N CB -0.371 38.180 38.487 0.106 0.000 0.993 30 N HN -0.143 nan 8.380 nan 0.000 0.426 31 V N 0.366 120.156 119.914 -0.206 0.000 2.358 31 V HA -0.183 3.938 4.120 0.001 0.000 0.246 31 V C 1.752 177.788 176.094 -0.098 0.000 1.047 31 V CA 1.293 63.528 62.300 -0.109 0.000 1.035 31 V CB -0.697 31.069 31.823 -0.096 0.000 0.658 31 V HN 0.324 nan 8.190 nan 0.000 0.452 32 F N 0.542 120.304 119.950 -0.314 0.000 2.333 32 F HA -0.156 4.372 4.527 0.002 0.000 0.300 32 F C 2.220 177.558 175.800 -0.770 0.000 1.083 32 F CA 1.721 59.248 58.000 -0.787 0.000 1.395 32 F CB -0.029 38.647 39.000 -0.539 0.000 1.056 32 F HN 0.102 nan 8.300 nan 0.000 0.529 33 Q N 0.120 119.410 119.800 -0.850 0.000 2.317 33 Q HA 0.099 4.439 4.340 0.001 0.000 0.220 33 Q C 1.930 177.636 176.000 -0.490 0.000 0.873 33 Q CA 0.166 55.471 55.803 -0.830 0.000 0.936 33 Q CB 0.176 28.449 28.738 -0.775 0.000 1.105 33 Q HN 0.449 nan 8.270 nan 0.000 0.520 34 R N -0.749 119.534 120.500 -0.361 0.000 2.193 34 R HA 0.035 4.376 4.340 0.001 0.000 0.213 34 R C 2.070 178.240 176.300 -0.216 0.000 1.055 34 R CA 0.768 56.738 56.100 -0.217 0.000 0.995 34 R CB 0.375 30.602 30.300 -0.122 0.000 0.893 34 R HN 0.006 nan 8.270 nan 0.000 0.459 35 V N 0.548 120.286 119.914 -0.292 0.000 2.500 35 V HA -0.097 4.024 4.120 0.001 0.000 0.243 35 V C 0.675 176.572 176.094 -0.328 0.000 1.039 35 V CA 0.912 63.050 62.300 -0.269 0.000 1.053 35 V CB -0.264 31.386 31.823 -0.288 0.000 0.695 35 V HN 0.141 nan 8.190 nan 0.000 0.463 36 D N 0.585 120.680 120.400 -0.508 0.000 2.540 36 D HA 0.016 4.657 4.640 0.001 0.000 0.237 36 D C 1.334 177.435 176.300 -0.332 0.000 1.181 36 D CA 0.354 54.058 54.000 -0.494 0.000 1.119 36 D CB 0.119 40.429 40.800 -0.816 0.000 1.119 36 D HN 0.234 nan 8.370 nan 0.000 0.498 37 K N 0.856 121.120 120.400 -0.227 0.000 1.985 37 K HA -0.141 4.180 4.320 0.001 0.000 0.210 37 K C 1.327 177.844 176.600 -0.138 0.000 1.047 37 K CA 1.507 57.697 56.287 -0.162 0.000 0.932 37 K CB 0.080 32.509 32.500 -0.118 0.000 0.716 37 K HN 0.436 nan 8.250 nan 0.000 0.439 38 D N 0.788 121.114 120.400 -0.122 0.000 2.358 38 D HA -0.137 4.504 4.640 0.001 0.000 0.241 38 D C -0.303 175.940 176.300 -0.094 0.000 1.094 38 D CA 0.195 54.140 54.000 -0.091 0.000 0.907 38 D CB -0.440 40.317 40.800 -0.070 0.000 0.893 38 D HN 0.098 nan 8.370 nan 0.000 0.528 39 R N 0.172 120.591 120.500 -0.135 0.000 2.974 39 R HA -0.224 4.117 4.340 0.001 0.000 0.258 39 R C -0.441 175.810 176.300 -0.081 0.000 0.892 39 R CA 0.903 56.925 56.100 -0.130 0.000 0.664 39 R CB -1.969 28.277 30.300 -0.091 0.000 1.478 39 R HN 0.278 nan 8.270 nan 0.000 0.498 40 S N 0.069 115.713 115.700 -0.094 0.000 2.817 40 S HA 0.347 4.818 4.470 0.001 0.000 0.262 40 S C 1.252 175.856 174.600 0.006 0.000 1.051 40 S CA 0.092 58.270 58.200 -0.036 0.000 1.185 40 S CB 1.384 64.560 63.200 -0.041 0.000 1.152 40 S HN 1.300 nan 8.310 nan 0.000 0.653 41 G N 1.333 110.136 108.800 0.006 0.000 2.157 41 G HA2 -0.205 3.756 3.960 0.001 0.000 0.248 41 G HA3 -0.205 3.756 3.960 0.001 0.000 0.248 41 G C 0.027 175.032 174.900 0.175 0.000 0.979 41 G CA 0.218 45.409 45.100 0.152 0.000 0.650 41 G HN 1.692 nan 8.290 nan 0.000 0.529 42 V N -2.123 117.808 119.914 0.029 0.000 2.668 42 V HA 0.779 4.900 4.120 0.001 0.000 0.304 42 V C 0.045 176.088 176.094 -0.085 0.000 1.071 42 V CA -1.539 60.782 62.300 0.036 0.000 0.894 42 V CB 1.889 33.740 31.823 0.046 0.000 1.008 42 V HN 0.300 nan 8.190 nan 0.000 0.425 43 I N 4.895 125.420 120.570 -0.075 0.000 2.312 43 I HA 0.451 4.622 4.170 0.001 0.000 0.291 43 I C 1.038 177.139 176.117 -0.026 0.000 1.031 43 I CA 0.119 61.343 61.300 -0.128 0.000 1.293 43 I CB 1.660 39.550 38.000 -0.182 0.000 1.403 43 I HN 0.970 nan 8.210 nan 0.000 0.484 44 S N 3.789 119.467 115.700 -0.037 0.000 2.645 44 S HA 0.221 4.692 4.470 0.001 0.000 0.266 44 S C 0.810 175.411 174.600 0.000 0.000 1.258 44 S CA -0.748 57.449 58.200 -0.005 0.000 0.990 44 S CB 1.430 64.623 63.200 -0.012 0.000 0.967 44 S HN 0.565 nan 8.310 nan 0.000 0.556 45 D N 1.160 121.569 120.400 0.015 0.000 2.120 45 D HA -0.173 4.468 4.640 0.001 0.000 0.191 45 D C 2.046 178.347 176.300 0.002 0.000 0.994 45 D CA 2.188 56.198 54.000 0.017 0.000 0.838 45 D CB -0.929 39.887 40.800 0.025 0.000 0.976 45 D HN 0.770 nan 8.370 nan 0.000 0.447 46 T N 0.763 115.316 114.554 -0.001 0.000 2.680 46 T HA -0.240 4.111 4.350 0.001 0.000 0.268 46 T C 1.721 176.407 174.700 -0.024 0.000 1.033 46 T CA 1.874 63.969 62.100 -0.008 0.000 1.152 46 T CB -0.098 68.764 68.868 -0.011 0.000 0.859 46 T HN 0.189 nan 8.240 nan 0.000 0.452 47 E N 0.373 120.550 120.200 -0.038 0.000 2.007 47 E HA -0.073 4.278 4.350 0.001 0.000 0.194 47 E C 2.329 178.890 176.600 -0.065 0.000 0.999 47 E CA 1.155 57.516 56.400 -0.065 0.000 0.811 47 E CB -0.511 29.132 29.700 -0.096 0.000 0.762 47 E HN 0.350 nan 8.360 nan 0.000 0.450 48 L N 1.885 123.077 121.223 -0.051 0.000 2.089 48 L HA -0.279 4.062 4.340 0.001 0.000 0.213 48 L C 2.432 179.258 176.870 -0.074 0.000 1.079 48 L CA 1.836 56.655 54.840 -0.035 0.000 0.758 48 L CB -0.834 41.231 42.059 0.010 0.000 0.891 48 L HN 0.306 nan 8.230 nan 0.000 0.433 49 Q N -0.222 119.543 119.800 -0.059 0.000 2.096 49 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 49 Q C 2.037 178.015 176.000 -0.036 0.000 0.982 49 Q CA 2.373 58.148 55.803 -0.047 0.000 0.850 49 Q CB -0.021 28.721 28.738 0.007 0.000 0.901 49 Q HN 0.688 nan 8.270 nan 0.000 0.422 50 Q N -0.463 119.316 119.800 -0.036 0.000 2.167 50 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 50 Q C 1.331 177.306 176.000 -0.041 0.000 0.970 50 Q CA 1.217 57.000 55.803 -0.033 0.000 0.855 50 Q CB -0.017 28.697 28.738 -0.040 0.000 0.911 50 Q HN 0.356 nan 8.270 nan 0.000 0.438 51 A N 0.493 123.282 122.820 -0.051 0.000 2.412 51 A HA 0.319 4.640 4.320 0.001 0.000 0.253 51 A C -0.130 177.421 177.584 -0.055 0.000 1.334 51 A CA 0.091 52.106 52.037 -0.037 0.000 0.929 51 A CB -0.125 18.864 19.000 -0.017 0.000 0.983 51 A HN 0.168 nan 8.150 nan 0.000 0.508 52 L N -0.334 120.842 121.223 -0.079 0.000 2.434 52 L HA 0.548 4.889 4.340 0.001 0.000 0.260 52 L C -0.248 176.675 176.870 0.088 0.000 0.983 52 L CA -0.554 54.229 54.840 -0.095 0.000 0.820 52 L CB 2.629 44.370 42.059 -0.529 0.000 1.361 52 L HN 0.284 nan 8.230 nan 0.000 0.410 53 S N -0.558 115.263 115.700 0.202 0.000 2.697 53 S HA 0.592 5.063 4.470 0.001 0.000 0.289 53 S C -0.692 174.061 174.600 0.254 0.000 1.149 53 S CA -0.766 57.540 58.200 0.177 0.000 0.850 53 S CB 1.987 65.196 63.200 0.016 0.000 1.151 53 S HN 0.706 nan 8.310 nan 0.000 0.491 54 N N -1.109 117.639 118.700 0.079 0.000 2.451 54 N HA 0.303 5.044 4.740 0.001 0.000 0.271 54 N C 0.864 176.360 175.510 -0.024 0.000 1.410 54 N CA -0.009 53.044 53.050 0.006 0.000 0.884 54 N CB 0.095 38.504 38.487 -0.131 0.000 1.332 54 N HN 1.523 nan 8.380 nan 0.000 0.498 55 G N 0.117 108.904 108.800 -0.022 0.000 2.180 55 G HA2 -0.305 3.656 3.960 0.001 0.000 0.263 55 G HA3 -0.305 3.656 3.960 0.001 0.000 0.263 55 G C 0.079 175.014 174.900 0.058 0.000 0.989 55 G CA 1.043 46.143 45.100 0.001 0.000 0.692 55 G HN 1.024 nan 8.290 nan 0.000 0.526 56 T N -4.117 110.465 114.554 0.047 0.000 2.906 56 T HA 0.518 4.869 4.350 0.001 0.000 0.295 56 T C 0.160 174.941 174.700 0.135 0.000 1.061 56 T CA -0.818 61.378 62.100 0.160 0.000 1.000 56 T CB 1.349 70.286 68.868 0.116 0.000 1.103 56 T HN 0.377 nan 8.240 nan 0.000 0.486 57 W N 2.914 124.216 121.300 0.005 0.000 1.282 57 W HA 0.302 4.963 4.660 0.001 0.000 0.527 57 W C -0.373 176.147 176.519 0.001 0.000 0.616 57 W CA -0.211 57.137 57.345 0.006 0.000 2.357 57 W CB -0.786 28.677 29.460 0.004 0.000 1.453 57 W HN 0.663 nan 8.180 nan 0.000 0.188 58 T N 0.955 115.576 114.554 0.112 0.000 3.395 58 T HA 0.152 4.503 4.350 0.001 0.000 0.330 58 T C -2.536 172.175 174.700 0.018 0.000 1.076 58 T CA -1.129 61.008 62.100 0.062 0.000 1.070 58 T CB 2.388 71.285 68.868 0.047 0.000 1.119 58 T HN -0.255 nan 8.240 nan 0.000 0.462 59 P HA 0.150 nan 4.420 nan 0.000 0.266 59 P C -0.193 177.147 177.300 0.067 0.000 1.193 59 P CA -0.452 62.676 63.100 0.046 0.000 0.770 59 P CB 0.304 32.031 31.700 0.045 0.000 0.836 60 F N 2.363 122.294 119.950 -0.031 0.000 2.623 60 F HA -0.070 4.458 4.527 0.001 0.000 0.383 60 F C 1.271 177.045 175.800 -0.044 0.000 1.077 60 F CA -0.033 57.944 58.000 -0.038 0.000 1.268 60 F CB 0.065 39.047 39.000 -0.030 0.000 1.053 60 F HN 0.255 nan 8.300 nan 0.000 0.571 61 N N 8.468 127.094 118.700 -0.124 0.000 2.394 61 N HA -0.032 4.709 4.740 0.001 0.000 0.277 61 N C -1.620 173.952 175.510 0.103 0.000 1.346 61 N CA -1.525 51.498 53.050 -0.046 0.000 0.910 61 N CB 0.603 38.980 38.487 -0.184 0.000 1.201 61 N HN 0.288 nan 8.380 nan 0.000 0.488 62 P HA -0.187 nan 4.420 nan 0.000 0.216 62 P C 1.420 178.751 177.300 0.052 0.000 1.153 62 P CA 0.891 64.035 63.100 0.073 0.000 0.858 62 P CB 0.196 31.922 31.700 0.043 0.000 0.789 63 V N 0.489 120.419 119.914 0.026 0.000 2.277 63 V HA -0.298 3.823 4.120 0.001 0.000 0.253 63 V C 2.562 178.663 176.094 0.013 0.000 1.067 63 V CA 2.970 65.278 62.300 0.013 0.000 1.047 63 V CB -2.161 29.662 31.823 0.000 0.000 0.649 63 V HN 0.226 nan 8.190 nan 0.000 0.447 64 T N -0.296 114.265 114.554 0.012 0.000 2.770 64 T HA -0.119 4.232 4.350 0.001 0.000 0.263 64 T C 1.919 176.664 174.700 0.075 0.000 1.039 64 T CA 1.474 63.581 62.100 0.013 0.000 1.142 64 T CB -0.322 68.535 68.868 -0.018 0.000 0.868 64 T HN 0.274 nan 8.240 nan 0.000 0.435 65 V N 1.788 121.781 119.914 0.131 0.000 2.214 65 V HA -0.268 3.853 4.120 0.001 0.000 0.247 65 V C 2.649 178.778 176.094 0.057 0.000 1.051 65 V CA 2.040 64.385 62.300 0.075 0.000 1.003 65 V CB -0.688 31.176 31.823 0.068 0.000 0.635 65 V HN 0.254 nan 8.190 nan 0.000 0.447 66 R N 0.514 121.046 120.500 0.054 0.000 2.196 66 R HA -0.270 4.070 4.340 0.001 0.000 0.244 66 R C 2.680 179.013 176.300 0.056 0.000 1.121 66 R CA 2.424 58.554 56.100 0.049 0.000 0.930 66 R CB -1.434 28.888 30.300 0.037 0.000 0.890 66 R HN 0.524 nan 8.270 nan 0.000 0.435 67 S N -0.922 114.804 115.700 0.043 0.000 2.378 67 S HA -0.202 4.269 4.470 0.001 0.000 0.229 67 S C 1.840 176.486 174.600 0.076 0.000 1.052 67 S CA 1.889 60.114 58.200 0.041 0.000 1.084 67 S CB -0.382 62.825 63.200 0.012 0.000 0.950 67 S HN 0.346 nan 8.310 nan 0.000 0.440 68 I N 0.612 121.235 120.570 0.088 0.000 3.001 68 I HA 0.097 4.268 4.170 0.001 0.000 0.268 68 I C 1.790 178.069 176.117 0.270 0.000 1.267 68 I CA 0.679 62.083 61.300 0.173 0.000 1.472 68 I CB -0.198 37.847 38.000 0.075 0.000 1.089 68 I HN 0.374 nan 8.210 nan 0.000 0.468 69 I N -1.470 119.210 120.570 0.183 0.000 2.628 69 I HA -0.159 4.012 4.170 0.001 0.000 0.255 69 I C 2.513 178.733 176.117 0.171 0.000 1.119 69 I CA 0.709 62.128 61.300 0.199 0.000 1.448 69 I CB -0.136 37.947 38.000 0.139 0.000 1.133 69 I HN 0.116 nan 8.210 nan 0.000 0.438 70 S N 0.873 116.639 115.700 0.110 0.000 2.400 70 S HA -0.265 4.206 4.470 0.001 0.000 0.232 70 S C 2.157 176.778 174.600 0.035 0.000 1.025 70 S CA 1.475 59.717 58.200 0.069 0.000 0.993 70 S CB -0.281 62.945 63.200 0.043 0.000 0.808 70 S HN 0.306 nan 8.310 nan 0.000 0.478 71 M N -0.357 119.261 119.600 0.030 0.000 2.108 71 M HA -0.085 4.396 4.480 0.001 0.000 0.257 71 M C 0.744 176.796 176.300 -0.414 0.000 1.071 71 M CA 1.961 57.156 55.300 -0.174 0.000 1.093 71 M CB -0.159 32.397 32.600 -0.074 0.000 1.345 71 M HN 0.501 nan 8.290 nan 0.000 0.403 72 F N -1.858 118.159 119.950 0.112 0.000 2.706 72 F HA 0.236 4.764 4.527 0.001 0.000 0.313 72 F C 0.101 175.951 175.800 0.084 0.000 1.096 72 F CA -0.810 57.247 58.000 0.096 0.000 1.219 72 F CB 0.251 39.322 39.000 0.118 0.000 1.051 72 F HN -0.013 nan 8.300 nan 0.000 0.568 73 D N 0.284 120.801 120.400 0.195 0.000 2.295 73 D HA 0.175 4.816 4.640 0.001 0.000 0.248 73 D C 1.400 177.754 176.300 0.090 0.000 1.154 73 D CA -0.057 54.030 54.000 0.145 0.000 0.857 73 D CB 0.900 41.776 40.800 0.128 0.000 1.117 73 D HN -0.157 nan 8.370 nan 0.000 0.468 74 R N 3.010 123.562 120.500 0.086 0.000 2.073 74 R HA -0.052 4.289 4.340 0.001 0.000 0.229 74 R C 0.441 176.769 176.300 0.047 0.000 1.120 74 R CA 1.055 57.190 56.100 0.058 0.000 0.967 74 R CB -0.279 30.055 30.300 0.058 0.000 0.862 74 R HN 0.636 nan 8.270 nan 0.000 0.436 75 E N 0.639 120.870 120.200 0.053 0.000 2.609 75 E HA 0.125 4.476 4.350 0.001 0.000 0.208 75 E C -0.424 176.202 176.600 0.043 0.000 1.013 75 E CA -0.270 56.156 56.400 0.044 0.000 1.093 75 E CB -0.208 29.519 29.700 0.045 0.000 1.129 75 E HN 0.206 nan 8.360 nan 0.000 0.450 76 N N 2.504 121.230 118.700 0.045 0.000 2.716 76 N HA -0.257 4.484 4.740 0.001 0.000 0.250 76 N C -0.058 175.477 175.510 0.042 0.000 1.033 76 N CA 0.705 53.779 53.050 0.041 0.000 0.727 76 N CB -0.274 38.231 38.487 0.031 0.000 0.950 76 N HN 0.412 nan 8.380 nan 0.000 0.541 77 K N 0.018 120.449 120.400 0.052 0.000 2.675 77 K HA 0.464 4.784 4.320 0.001 0.000 0.213 77 K C 0.620 177.251 176.600 0.051 0.000 1.074 77 K CA 0.218 56.535 56.287 0.049 0.000 1.172 77 K CB 0.415 32.948 32.500 0.055 0.000 0.927 77 K HN 0.312 nan 8.250 nan 0.000 0.471 78 A N 0.383 123.234 122.820 0.051 0.000 2.311 78 A HA -0.048 4.272 4.320 0.001 0.000 0.284 78 A C 0.557 178.177 177.584 0.059 0.000 1.409 78 A CA 0.858 52.925 52.037 0.051 0.000 0.764 78 A CB -1.849 17.173 19.000 0.037 0.000 1.095 78 A HN 0.990 nan 8.150 nan 0.000 0.369 79 G N -1.973 106.875 108.800 0.081 0.000 2.341 79 G HA2 0.583 4.544 3.960 0.001 0.000 0.300 79 G HA3 0.583 4.544 3.960 0.001 0.000 0.300 79 G C -0.581 174.399 174.900 0.133 0.000 1.706 79 G CA 0.268 45.425 45.100 0.095 0.000 0.916 79 G HN 2.046 nan 8.290 nan 0.000 0.716 80 V N 0.139 120.160 119.914 0.179 0.000 2.743 80 V HA 0.888 5.009 4.120 0.001 0.000 0.301 80 V C 0.335 176.585 176.094 0.260 0.000 1.057 80 V CA -0.443 61.993 62.300 0.226 0.000 1.006 80 V CB 1.457 33.459 31.823 0.298 0.000 1.024 80 V HN 1.141 nan 8.190 nan 0.000 0.473 81 N N 2.404 121.245 118.700 0.235 0.000 2.643 81 N HA 0.342 5.083 4.740 0.001 0.000 0.305 81 N C 0.405 175.945 175.510 0.051 0.000 1.283 81 N CA -0.344 52.866 53.050 0.267 0.000 0.946 81 N CB -0.056 38.552 38.487 0.201 0.000 1.149 81 N HN 0.604 nan 8.380 nan 0.000 0.600 82 F N 0.474 120.087 119.950 -0.563 0.000 2.134 82 F HA -0.111 4.417 4.527 0.001 0.000 0.299 82 F C 1.925 177.552 175.800 -0.289 0.000 1.097 82 F CA 1.492 58.867 58.000 -1.042 0.000 1.264 82 F CB -0.767 37.718 39.000 -0.859 0.000 1.001 82 F HN 0.419 nan 8.300 nan 0.000 0.479 83 S N 0.506 116.015 115.700 -0.318 0.000 2.377 83 S HA -0.298 4.173 4.470 0.001 0.000 0.224 83 S C 1.641 176.126 174.600 -0.191 0.000 1.042 83 S CA 2.044 60.068 58.200 -0.293 0.000 1.086 83 S CB -0.732 62.411 63.200 -0.095 0.000 0.995 83 S HN 0.559 nan 8.310 nan 0.000 0.428 84 E N 0.130 120.316 120.200 -0.023 0.000 2.516 84 E HA 0.022 4.373 4.350 0.001 0.000 0.199 84 E C 1.299 177.965 176.600 0.110 0.000 1.069 84 E CA 0.087 56.538 56.400 0.085 0.000 0.876 84 E CB -0.165 29.647 29.700 0.187 0.000 0.843 84 E HN 0.414 nan 8.360 nan 0.000 0.530 85 F N 1.304 121.185 119.950 -0.114 0.000 2.163 85 F HA -0.133 4.395 4.527 0.001 0.000 0.297 85 F C 2.154 177.876 175.800 -0.131 0.000 1.094 85 F CA 1.114 59.086 58.000 -0.047 0.000 1.290 85 F CB -0.534 38.501 39.000 0.058 0.000 1.017 85 F HN -0.097 nan 8.300 nan 0.000 0.483 86 T N 0.021 114.433 114.554 -0.237 0.000 2.564 86 T HA -0.292 4.059 4.350 0.001 0.000 0.264 86 T C 2.056 176.595 174.700 -0.268 0.000 1.100 86 T CA 2.197 64.128 62.100 -0.282 0.000 1.171 86 T CB -1.253 67.446 68.868 -0.283 0.000 0.863 86 T HN 0.458 nan 8.240 nan 0.000 0.430 87 G N 0.606 109.158 108.800 -0.412 0.000 2.552 87 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 87 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 87 G C 1.671 175.816 174.900 -1.259 0.000 1.240 87 G CA 1.088 45.613 45.100 -0.959 0.000 0.796 87 G HN 0.441 nan 8.290 nan 0.000 0.568 88 V N -0.325 118.847 119.914 -1.237 0.000 2.495 88 V HA -0.258 3.863 4.120 0.001 0.000 0.260 88 V C 2.144 178.047 176.094 -0.318 0.000 1.097 88 V CA 2.420 64.433 62.300 -0.479 0.000 1.105 88 V CB -0.433 31.380 31.823 -0.018 0.000 0.678 88 V HN 0.633 nan 8.190 nan 0.000 0.469 89 W N 0.409 121.325 121.300 -0.639 0.000 2.560 89 W HA -0.034 4.627 4.660 0.001 0.000 0.303 89 W C 2.524 178.905 176.519 -0.231 0.000 1.151 89 W CA 1.409 58.431 57.345 -0.539 0.000 1.426 89 W CB -0.128 28.895 29.460 -0.727 0.000 1.135 89 W HN -0.056 nan 8.180 nan 0.000 0.522 90 K N -0.533 119.965 120.400 0.164 0.000 2.519 90 K HA -0.217 4.104 4.320 0.001 0.000 0.196 90 K C 1.757 178.354 176.600 -0.005 0.000 1.041 90 K CA 1.038 57.371 56.287 0.078 0.000 0.954 90 K CB -0.427 32.195 32.500 0.203 0.000 0.774 90 K HN 0.408 nan 8.250 nan 0.000 0.480 91 Y N -0.006 120.203 120.300 -0.152 0.000 2.134 91 Y HA -0.214 4.336 4.550 0.001 0.000 0.283 91 Y C 2.000 177.933 175.900 0.054 0.000 1.108 91 Y CA 0.349 58.448 58.100 -0.001 0.000 1.096 91 Y CB 0.140 38.696 38.460 0.160 0.000 1.005 91 Y HN -0.064 nan 8.280 nan 0.000 0.487 92 I N 0.586 121.254 120.570 0.163 0.000 2.185 92 I HA -0.366 3.804 4.170 0.001 0.000 0.246 92 I C 2.223 178.392 176.117 0.087 0.000 1.088 92 I CA 2.048 63.420 61.300 0.121 0.000 1.347 92 I CB -1.603 36.362 38.000 -0.059 0.000 1.041 92 I HN 0.368 nan 8.210 nan 0.000 0.415 93 T N 0.124 114.516 114.554 -0.270 0.000 2.777 93 T HA -0.147 4.204 4.350 0.001 0.000 0.266 93 T C 1.565 176.213 174.700 -0.086 0.000 1.040 93 T CA 1.412 63.286 62.100 -0.376 0.000 1.141 93 T CB -0.217 68.068 68.868 -0.971 0.000 0.868 93 T HN 0.239 nan 8.240 nan 0.000 0.444 94 D N -0.060 120.333 120.400 -0.011 0.000 2.144 94 D HA -0.031 4.610 4.640 0.001 0.000 0.200 94 D C 1.649 178.062 176.300 0.188 0.000 0.978 94 D CA 0.721 54.748 54.000 0.045 0.000 0.833 94 D CB -0.236 40.555 40.800 -0.015 0.000 0.961 94 D HN 0.549 nan 8.370 nan 0.000 0.470 95 W N 1.062 122.565 121.300 0.340 0.000 2.388 95 W HA -0.115 4.546 4.660 0.002 0.000 0.294 95 W C 2.615 179.520 176.519 0.642 0.000 1.212 95 W CA 0.437 58.085 57.345 0.505 0.000 1.271 95 W CB -0.046 29.652 29.460 0.397 0.000 1.126 95 W HN 0.029 nan 8.180 nan 0.000 0.535 96 Q N 0.516 120.668 119.800 0.587 0.000 2.061 96 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 96 Q C 1.983 178.092 176.000 0.182 0.000 0.984 96 Q CA 1.770 57.594 55.803 0.035 0.000 0.846 96 Q CB -0.318 28.268 28.738 -0.253 0.000 0.902 96 Q HN 0.226 nan 8.270 nan 0.000 0.421 97 N N -0.215 118.588 118.700 0.171 0.000 2.069 97 N HA -0.176 4.565 4.740 0.001 0.000 0.191 97 N C 1.920 177.529 175.510 0.166 0.000 1.031 97 N CA 2.036 55.155 53.050 0.115 0.000 0.852 97 N CB -0.432 38.097 38.487 0.070 0.000 1.018 97 N HN 0.275 nan 8.380 nan 0.000 0.423 98 V N -0.161 119.951 119.914 0.330 0.000 2.270 98 V HA -0.165 3.956 4.120 0.001 0.000 0.245 98 V C 2.107 178.507 176.094 0.510 0.000 1.043 98 V CA 1.425 64.002 62.300 0.463 0.000 1.014 98 V CB -1.355 30.904 31.823 0.726 0.000 0.645 98 V HN 0.072 nan 8.190 nan 0.000 0.447 99 F N 1.642 121.882 119.950 0.484 0.000 2.192 99 F HA -0.167 4.361 4.527 0.002 0.000 0.301 99 F C 2.601 178.407 175.800 0.010 0.000 1.079 99 F CA 1.865 59.972 58.000 0.177 0.000 1.303 99 F CB -0.173 38.996 39.000 0.282 0.000 1.024 99 F HN -0.027 nan 8.300 nan 0.000 0.494 100 R N -0.918 119.679 120.500 0.161 0.000 2.066 100 R HA -0.138 4.203 4.340 0.001 0.000 0.232 100 R C 2.447 178.675 176.300 -0.121 0.000 1.131 100 R CA 1.813 57.922 56.100 0.015 0.000 0.955 100 R CB -1.152 29.161 30.300 0.021 0.000 0.851 100 R HN 0.309 nan 8.270 nan 0.000 0.432 101 T N -0.167 114.289 114.554 -0.163 0.000 2.708 101 T HA -0.168 4.183 4.350 0.001 0.000 0.266 101 T C 1.434 175.896 174.700 -0.397 0.000 1.037 101 T CA 1.250 63.149 62.100 -0.334 0.000 1.146 101 T CB -0.221 68.360 68.868 -0.479 0.000 0.865 101 T HN 0.330 nan 8.240 nan 0.000 0.435 102 Y N 0.913 121.136 120.300 -0.128 0.000 2.502 102 Y HA 0.228 4.779 4.550 0.001 0.000 0.295 102 Y C 1.009 176.726 175.900 -0.305 0.000 1.193 102 Y CA 0.025 58.023 58.100 -0.171 0.000 1.295 102 Y CB -0.075 38.325 38.460 -0.100 0.000 1.059 102 Y HN 0.328 nan 8.280 nan 0.000 0.514 103 D N -0.019 120.211 120.400 -0.284 0.000 3.139 103 D HA 0.078 4.719 4.640 0.001 0.000 0.268 103 D C 1.228 177.421 176.300 -0.179 0.000 1.322 103 D CA -0.172 53.625 54.000 -0.338 0.000 0.940 103 D CB 0.230 40.709 40.800 -0.536 0.000 1.050 103 D HN -0.074 nan 8.370 nan 0.000 0.503 104 R N 0.858 121.283 120.500 -0.125 0.000 2.112 104 R HA -0.116 4.225 4.340 0.001 0.000 0.242 104 R C 0.164 176.423 176.300 -0.069 0.000 1.137 104 R CA 1.098 57.147 56.100 -0.085 0.000 0.944 104 R CB -1.336 28.929 30.300 -0.058 0.000 0.857 104 R HN 0.564 nan 8.270 nan 0.000 0.435 105 D N 2.751 123.113 120.400 -0.064 0.000 2.383 105 D HA -0.009 4.632 4.640 0.001 0.000 0.252 105 D C -0.272 175.999 176.300 -0.049 0.000 1.166 105 D CA -0.138 53.835 54.000 -0.045 0.000 0.879 105 D CB 0.302 41.081 40.800 -0.036 0.000 1.164 105 D HN -0.021 nan 8.370 nan 0.000 0.462 106 N N 1.355 120.036 118.700 -0.031 0.000 3.167 106 N HA -0.062 4.679 4.740 0.001 0.000 0.318 106 N C 0.906 176.418 175.510 0.004 0.000 1.268 106 N CA 0.027 53.068 53.050 -0.015 0.000 1.197 106 N CB 0.076 38.557 38.487 -0.009 0.000 1.464 106 N HN 0.450 nan 8.380 nan 0.000 0.555 107 S N -1.459 114.242 115.700 0.001 0.000 2.524 107 S HA 0.148 4.619 4.470 0.001 0.000 0.216 107 S C 1.403 176.035 174.600 0.055 0.000 0.987 107 S CA 0.145 58.358 58.200 0.021 0.000 0.909 107 S CB 0.077 63.282 63.200 0.008 0.000 0.781 107 S HN 0.423 nan 8.310 nan 0.000 0.521 108 G N 1.553 110.394 108.800 0.068 0.000 2.246 108 G HA2 -0.197 3.764 3.960 0.001 0.000 0.273 108 G HA3 -0.197 3.764 3.960 0.001 0.000 0.273 108 G C -0.090 174.974 174.900 0.273 0.000 1.055 108 G CA 0.875 46.087 45.100 0.186 0.000 0.851 108 G HN 0.406 nan 8.290 nan 0.000 0.500 109 M N -1.239 118.435 119.600 0.123 0.000 3.223 109 M HA 0.655 5.135 4.480 0.001 0.000 0.282 109 M C -0.227 176.014 176.300 -0.098 0.000 1.346 109 M CA -0.833 54.537 55.300 0.116 0.000 0.789 109 M CB 1.565 34.209 32.600 0.074 0.000 1.724 109 M HN 0.097 nan 8.290 nan 0.000 0.447 110 I N 0.592 121.119 120.570 -0.071 0.000 2.571 110 I HA 0.321 4.492 4.170 0.001 0.000 0.289 110 I C -0.770 175.303 176.117 -0.072 0.000 1.115 110 I CA -0.764 60.452 61.300 -0.140 0.000 1.045 110 I CB 2.058 39.935 38.000 -0.207 0.000 1.238 110 I HN 0.437 nan 8.210 nan 0.000 0.424 111 D N 4.113 124.464 120.400 -0.081 0.000 2.376 111 D HA 0.127 4.767 4.640 0.001 0.000 0.268 111 D C 0.988 177.238 176.300 -0.083 0.000 1.252 111 D CA -0.185 53.778 54.000 -0.061 0.000 1.041 111 D CB 1.275 42.041 40.800 -0.055 0.000 1.109 111 D HN 0.581 nan 8.370 nan 0.000 0.552 112 K N 0.120 120.472 120.400 -0.079 0.000 2.108 112 K HA -0.031 4.289 4.320 0.001 0.000 0.204 112 K C 1.371 177.855 176.600 -0.194 0.000 1.036 112 K CA 0.363 56.568 56.287 -0.138 0.000 0.965 112 K CB -0.160 32.324 32.500 -0.027 0.000 0.804 112 K HN 0.370 nan 8.250 nan 0.000 0.454 113 N N 0.693 119.338 118.700 -0.091 0.000 2.503 113 N HA -0.235 4.506 4.740 0.001 0.000 0.189 113 N C 1.354 176.817 175.510 -0.077 0.000 1.048 113 N CA 1.168 54.179 53.050 -0.065 0.000 0.905 113 N CB -0.012 38.461 38.487 -0.023 0.000 0.951 113 N HN 0.466 nan 8.380 nan 0.000 0.446 114 E N 0.134 120.275 120.200 -0.099 0.000 2.162 114 E HA 0.064 4.415 4.350 0.001 0.000 0.193 114 E C 1.717 178.247 176.600 -0.116 0.000 0.953 114 E CA -0.155 56.197 56.400 -0.081 0.000 0.849 114 E CB 0.154 29.802 29.700 -0.086 0.000 0.810 114 E HN 0.127 nan 8.360 nan 0.000 0.470 115 L N 1.614 122.724 121.223 -0.187 0.000 2.456 115 L HA -0.086 4.255 4.340 0.001 0.000 0.224 115 L C 1.733 178.413 176.870 -0.316 0.000 1.148 115 L CA 1.246 55.957 54.840 -0.214 0.000 0.825 115 L CB -0.061 41.866 42.059 -0.219 0.000 0.937 115 L HN -0.028 nan 8.230 nan 0.000 0.450 116 K N -0.437 119.753 120.400 -0.349 0.000 1.965 116 K HA -0.192 4.129 4.320 0.001 0.000 0.214 116 K C 1.833 178.382 176.600 -0.085 0.000 1.046 116 K CA 1.678 57.839 56.287 -0.211 0.000 0.944 116 K CB -0.438 31.998 32.500 -0.107 0.000 0.726 116 K HN 0.398 nan 8.250 nan 0.000 0.441 117 Q N 1.054 120.822 119.800 -0.054 0.000 2.561 117 Q HA -0.053 4.288 4.340 0.001 0.000 0.217 117 Q C 1.512 177.355 176.000 -0.261 0.000 0.980 117 Q CA 1.271 57.070 55.803 -0.007 0.000 0.927 117 Q CB -0.015 28.793 28.738 0.117 0.000 0.980 117 Q HN 0.272 nan 8.270 nan 0.000 0.525 118 A N 1.605 124.151 122.820 -0.458 0.000 1.832 118 A HA -0.025 4.295 4.320 0.001 0.000 0.214 118 A C 2.242 179.713 177.584 -0.187 0.000 1.204 118 A CA 1.115 52.679 52.037 -0.789 0.000 0.606 118 A CB -0.644 18.185 19.000 -0.284 0.000 0.849 118 A HN 0.333 nan 8.150 nan 0.000 0.445 119 L N -0.878 120.291 121.223 -0.089 0.000 2.072 119 L HA -0.098 4.243 4.340 0.001 0.000 0.205 119 L C 2.858 179.837 176.870 0.180 0.000 1.079 119 L CA 1.319 56.123 54.840 -0.060 0.000 0.752 119 L CB -0.511 41.424 42.059 -0.207 0.000 0.906 119 L HN 0.466 nan 8.230 nan 0.000 0.436 120 S N 0.228 116.007 115.700 0.131 0.000 2.377 120 S HA -0.230 4.241 4.470 0.001 0.000 0.224 120 S C 2.096 176.799 174.600 0.171 0.000 1.042 120 S CA 1.843 60.141 58.200 0.163 0.000 1.086 120 S CB -0.791 62.475 63.200 0.109 0.000 0.995 120 S HN 0.536 nan 8.310 nan 0.000 0.428 121 G N -0.617 108.251 108.800 0.113 0.000 2.485 121 G HA2 -0.185 3.776 3.960 0.001 0.000 0.221 121 G HA3 -0.185 3.776 3.960 0.001 0.000 0.221 121 G C 1.184 176.137 174.900 0.088 0.000 1.115 121 G CA 0.652 45.807 45.100 0.093 0.000 0.751 121 G HN 0.578 nan 8.290 nan 0.000 0.567 122 F N 0.675 120.707 119.950 0.137 0.000 2.699 122 F HA 0.233 4.761 4.527 0.002 0.000 0.298 122 F C 2.165 178.143 175.800 0.298 0.000 1.154 122 F CA 0.959 59.098 58.000 0.232 0.000 1.457 122 F CB 0.550 39.697 39.000 0.245 0.000 1.106 122 F HN 0.313 nan 8.300 nan 0.000 0.585 123 G N -1.757 107.287 108.800 0.406 0.000 2.229 123 G HA2 -0.246 3.715 3.960 0.001 0.000 0.189 123 G HA3 -0.246 3.715 3.960 0.001 0.000 0.189 123 G C -0.023 174.978 174.900 0.168 0.000 1.000 123 G CA -0.530 44.699 45.100 0.215 0.000 0.663 123 G HN 0.161 nan 8.290 nan 0.000 0.493 124 Y N -0.203 120.171 120.300 0.124 0.000 2.298 124 Y HA 0.797 5.348 4.550 0.001 0.000 0.329 124 Y C 1.059 176.999 175.900 0.067 0.000 1.293 124 Y CA -0.745 57.404 58.100 0.083 0.000 1.388 124 Y CB 0.836 39.357 38.460 0.102 0.000 1.309 124 Y HN 0.072 nan 8.280 nan 0.000 0.544 125 R N 1.510 122.126 120.500 0.192 0.000 3.033 125 R HA 0.411 4.752 4.340 0.001 0.000 0.236 125 R C -1.767 174.556 176.300 0.039 0.000 1.774 125 R CA 0.016 56.184 56.100 0.114 0.000 1.401 125 R CB -0.267 30.071 30.300 0.064 0.000 1.539 125 R HN 0.706 nan 8.270 nan 0.000 0.618 126 L N -0.926 120.329 121.223 0.052 0.000 2.874 126 L HA 0.591 4.932 4.340 0.001 0.000 0.229 126 L C 0.788 177.624 176.870 -0.057 0.000 1.200 126 L CA -0.637 54.126 54.840 -0.130 0.000 0.976 126 L CB 0.696 42.581 42.059 -0.289 0.000 1.887 126 L HN 0.309 nan 8.230 nan 0.000 0.543 127 S N -1.224 114.403 115.700 -0.122 0.000 2.669 127 S HA 0.038 4.509 4.470 0.001 0.000 0.270 127 S C 0.499 175.147 174.600 0.080 0.000 1.225 127 S CA -0.432 57.763 58.200 -0.008 0.000 0.991 127 S CB 0.799 63.984 63.200 -0.025 0.000 0.987 127 S HN 0.694 nan 8.310 nan 0.000 0.552 128 D N 0.526 121.000 120.400 0.122 0.000 2.240 128 D HA -0.031 4.610 4.640 0.001 0.000 0.206 128 D C 1.357 177.741 176.300 0.140 0.000 0.963 128 D CA 0.707 54.822 54.000 0.193 0.000 0.863 128 D CB 0.114 41.005 40.800 0.153 0.000 0.973 128 D HN 0.639 nan 8.370 nan 0.000 0.501 129 Q N -0.390 119.467 119.800 0.093 0.000 2.443 129 Q HA -0.121 4.220 4.340 0.001 0.000 0.213 129 Q C 1.508 177.570 176.000 0.104 0.000 0.982 129 Q CA 0.636 56.486 55.803 0.080 0.000 0.894 129 Q CB -0.127 28.647 28.738 0.060 0.000 0.947 129 Q HN 0.289 nan 8.270 nan 0.000 0.480 130 F N 0.592 120.452 119.950 -0.150 0.000 2.049 130 F HA -0.090 4.438 4.527 0.001 0.000 0.288 130 F C 1.783 177.460 175.800 -0.205 0.000 1.141 130 F CA 1.681 59.527 58.000 -0.257 0.000 1.165 130 F CB -0.762 37.957 39.000 -0.467 0.000 1.012 130 F HN 0.057 nan 8.300 nan 0.000 0.475 131 H N -0.278 118.667 119.070 -0.208 0.000 2.457 131 H HA -0.147 4.410 4.556 0.001 0.000 0.297 131 H C 1.533 176.733 175.328 -0.214 0.000 1.092 131 H CA 1.550 57.379 56.048 -0.366 0.000 1.309 131 H CB -0.840 28.810 29.762 -0.187 0.000 1.382 131 H HN 0.309 nan 8.280 nan 0.000 0.535 132 D N -0.304 120.094 120.400 -0.003 0.000 2.332 132 D HA -0.146 4.495 4.640 0.001 0.000 0.209 132 D C 1.317 177.589 176.300 -0.046 0.000 0.988 132 D CA 0.931 54.926 54.000 -0.007 0.000 0.912 132 D CB 0.115 40.924 40.800 0.014 0.000 0.899 132 D HN 0.384 nan 8.370 nan 0.000 0.477 133 I N -0.745 119.759 120.570 -0.110 0.000 3.971 133 I HA 0.079 4.250 4.170 0.001 0.000 0.303 133 I C 1.742 177.755 176.117 -0.172 0.000 1.233 133 I CA 0.198 61.428 61.300 -0.117 0.000 1.346 133 I CB -0.400 37.561 38.000 -0.064 0.000 1.273 133 I HN 0.068 nan 8.210 nan 0.000 0.448 134 L N 0.771 121.796 121.223 -0.331 0.000 2.046 134 L HA -0.189 4.152 4.340 0.001 0.000 0.208 134 L C 2.396 179.281 176.870 0.024 0.000 1.077 134 L CA 1.692 56.401 54.840 -0.219 0.000 0.747 134 L CB 0.002 41.790 42.059 -0.452 0.000 0.896 134 L HN 0.092 nan 8.230 nan 0.000 0.432 135 I N -0.708 119.851 120.570 -0.018 0.000 2.163 135 I HA -0.298 3.873 4.170 0.001 0.000 0.240 135 I C 2.686 178.815 176.117 0.019 0.000 1.081 135 I CA 0.907 62.230 61.300 0.039 0.000 1.353 135 I CB -0.303 37.707 38.000 0.018 0.000 1.054 135 I HN 0.258 nan 8.210 nan 0.000 0.407 136 R N 1.970 122.452 120.500 -0.030 0.000 2.168 136 R HA -0.305 4.036 4.340 0.001 0.000 0.242 136 R C 2.168 178.418 176.300 -0.083 0.000 1.123 136 R CA 2.620 58.690 56.100 -0.049 0.000 0.928 136 R CB -0.561 29.703 30.300 -0.060 0.000 0.873 136 R HN 0.230 nan 8.270 nan 0.000 0.434 137 K N -0.767 119.537 120.400 -0.159 0.000 2.097 137 K HA -0.046 4.275 4.320 0.001 0.000 0.205 137 K C 1.772 178.161 176.600 -0.352 0.000 1.050 137 K CA 1.761 57.869 56.287 -0.298 0.000 0.938 137 K CB -0.401 31.826 32.500 -0.455 0.000 0.718 137 K HN 0.331 nan 8.250 nan 0.000 0.442 138 F N 0.631 120.532 119.950 -0.082 0.000 2.811 138 F HA 0.106 4.634 4.527 0.001 0.000 0.301 138 F C 0.357 176.114 175.800 -0.072 0.000 1.151 138 F CA -0.171 57.775 58.000 -0.089 0.000 1.412 138 F CB 0.201 39.136 39.000 -0.108 0.000 1.113 138 F HN -0.009 nan 8.300 nan 0.000 0.579 139 D N 0.865 121.303 120.400 0.064 0.000 2.468 139 D HA 0.055 4.695 4.640 0.001 0.000 0.218 139 D C 1.410 177.713 176.300 0.005 0.000 1.155 139 D CA 0.030 54.051 54.000 0.036 0.000 0.924 139 D CB 0.338 41.150 40.800 0.021 0.000 1.029 139 D HN 0.094 nan 8.370 nan 0.000 0.515 140 R N 2.612 123.116 120.500 0.006 0.000 2.064 140 R HA -0.125 4.215 4.340 0.001 0.000 0.228 140 R C 1.763 178.061 176.300 -0.003 0.000 1.144 140 R CA 0.902 56.997 56.100 -0.008 0.000 0.932 140 R CB -0.059 30.232 30.300 -0.015 0.000 0.833 140 R HN 0.446 nan 8.270 nan 0.000 0.429 141 Q N 0.080 119.882 119.800 0.003 0.000 2.142 141 Q HA -0.189 4.152 4.340 0.001 0.000 0.213 141 Q C 0.462 176.466 176.000 0.007 0.000 1.004 141 Q CA 2.280 58.090 55.803 0.011 0.000 0.883 141 Q CB -0.392 28.358 28.738 0.020 0.000 0.939 141 Q HN 0.778 nan 8.270 nan 0.000 0.413 142 G N 0.168 108.971 108.800 0.005 0.000 2.291 142 G HA2 -0.266 3.695 3.960 0.001 0.000 0.271 142 G HA3 -0.266 3.695 3.960 0.001 0.000 0.271 142 G C 0.350 175.250 174.900 0.001 0.000 1.099 142 G CA 0.516 45.615 45.100 -0.001 0.000 0.919 142 G HN 0.397 nan 8.290 nan 0.000 0.496 143 R N -0.755 119.748 120.500 0.005 0.000 2.531 143 R HA 0.401 4.742 4.340 0.001 0.000 0.316 143 R C 1.742 178.045 176.300 0.004 0.000 0.955 143 R CA 0.642 56.744 56.100 0.004 0.000 1.120 143 R CB 0.652 30.956 30.300 0.006 0.000 1.361 143 R HN 1.419 nan 8.270 nan 0.000 0.534 144 G N 1.210 110.014 108.800 0.006 0.000 2.131 144 G HA2 -0.185 3.776 3.960 0.001 0.000 0.223 144 G HA3 -0.185 3.776 3.960 0.001 0.000 0.223 144 G C -0.302 174.604 174.900 0.010 0.000 0.990 144 G CA -0.289 44.815 45.100 0.006 0.000 0.671 144 G HN 0.137 nan 8.290 nan 0.000 0.521 145 Q N -0.265 119.546 119.800 0.019 0.000 2.372 145 Q HA 0.683 5.023 4.340 0.001 0.000 0.273 145 Q C 0.029 176.058 176.000 0.048 0.000 1.078 145 Q CA -0.627 55.193 55.803 0.029 0.000 0.806 145 Q CB 2.467 31.223 28.738 0.029 0.000 1.332 145 Q HN 0.830 nan 8.270 nan 0.000 0.435 146 I N -1.379 119.236 120.570 0.075 0.000 2.465 146 I HA 0.825 4.996 4.170 0.001 0.000 0.291 146 I C 0.027 176.231 176.117 0.145 0.000 1.014 146 I CA -1.211 60.149 61.300 0.100 0.000 1.093 146 I CB 1.884 39.962 38.000 0.130 0.000 1.267 146 I HN 0.505 nan 8.210 nan 0.000 0.431 147 A N 4.416 127.273 122.820 0.062 0.000 2.296 147 A HA 0.330 4.651 4.320 0.001 0.000 0.264 147 A C 0.635 178.150 177.584 -0.115 0.000 1.097 147 A CA -0.195 51.839 52.037 -0.004 0.000 0.811 147 A CB 0.102 19.061 19.000 -0.069 0.000 1.072 147 A HN 0.831 nan 8.150 nan 0.000 0.495 148 F N 1.276 120.886 119.950 -0.567 0.000 2.043 148 F HA -0.273 4.255 4.527 0.002 0.000 0.297 148 F C 2.165 177.664 175.800 -0.501 0.000 1.121 148 F CA 2.908 60.441 58.000 -0.779 0.000 1.199 148 F CB -0.384 38.126 39.000 -0.817 0.000 0.968 148 F HN 0.734 nan 8.300 nan 0.000 0.478 149 D N -0.475 119.392 120.400 -0.889 0.000 2.158 149 D HA -0.244 4.397 4.640 0.001 0.000 0.197 149 D C 1.572 177.447 176.300 -0.708 0.000 0.995 149 D CA 1.958 55.191 54.000 -1.277 0.000 0.846 149 D CB -1.202 38.509 40.800 -1.816 0.000 0.941 149 D HN 0.423 nan 8.370 nan 0.000 0.456 150 D N -0.662 119.470 120.400 -0.448 0.000 2.234 150 D HA -0.074 4.567 4.640 0.001 0.000 0.205 150 D C 1.762 177.869 176.300 -0.322 0.000 0.962 150 D CA 0.251 54.084 54.000 -0.277 0.000 0.855 150 D CB -0.360 40.374 40.800 -0.109 0.000 0.951 150 D HN 0.240 nan 8.370 nan 0.000 0.500 151 F N 1.992 121.684 119.950 -0.430 0.000 2.234 151 F HA -0.155 4.373 4.527 0.001 0.000 0.299 151 F C 1.930 177.304 175.800 -0.710 0.000 1.087 151 F CA 0.773 58.529 58.000 -0.405 0.000 1.340 151 F CB 0.021 38.983 39.000 -0.063 0.000 1.031 151 F HN -0.216 nan 8.300 nan 0.000 0.500 152 I N 0.552 120.539 120.570 -0.972 0.000 2.163 152 I HA -0.268 3.903 4.170 0.001 0.000 0.240 152 I C 2.515 178.037 176.117 -0.991 0.000 1.081 152 I CA 1.342 61.842 61.300 -1.333 0.000 1.353 152 I CB -1.686 35.599 38.000 -1.192 0.000 1.054 152 I HN 0.301 nan 8.210 nan 0.000 0.407 153 Q N 0.699 120.068 119.800 -0.718 0.000 2.119 153 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 153 Q C 2.209 177.731 176.000 -0.796 0.000 0.972 153 Q CA 1.726 57.204 55.803 -0.542 0.000 0.847 153 Q CB -0.224 28.330 28.738 -0.307 0.000 0.903 153 Q HN 0.546 nan 8.270 nan 0.000 0.433 154 G N 0.186 108.197 108.800 -1.315 0.000 2.442 154 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 154 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 154 G C 1.550 175.801 174.900 -1.082 0.000 1.141 154 G CA 1.018 44.803 45.100 -2.192 0.000 0.763 154 G HN 0.420 nan 8.290 nan 0.000 0.554 155 C N 0.757 119.502 119.300 -0.925 0.000 2.476 155 C HA 0.061 4.522 4.460 0.001 0.000 0.278 155 C C 2.903 177.665 174.990 -0.379 0.000 1.274 155 C CA 0.791 59.386 59.018 -0.705 0.000 1.713 155 C CB -0.948 26.187 27.740 -1.009 0.000 2.039 155 C HN 0.621 nan 8.230 nan 0.000 0.484 156 I N -0.872 119.492 120.570 -0.343 0.000 2.333 156 I HA -0.044 4.127 4.170 0.001 0.000 0.246 156 I C 2.286 178.363 176.117 -0.066 0.000 1.106 156 I CA 1.281 62.521 61.300 -0.100 0.000 1.411 156 I CB -1.103 36.879 38.000 -0.031 0.000 1.082 156 I HN 0.049 nan 8.210 nan 0.000 0.420 157 V N 1.942 121.787 119.914 -0.114 0.000 2.380 157 V HA -0.291 3.830 4.120 0.001 0.000 0.251 157 V C 2.646 178.771 176.094 0.052 0.000 1.063 157 V CA 2.385 64.689 62.300 0.006 0.000 1.055 157 V CB -0.578 31.317 31.823 0.119 0.000 0.657 157 V HN 0.531 nan 8.190 nan 0.000 0.455 158 L N -0.329 120.900 121.223 0.011 0.000 1.976 158 L HA -0.232 4.109 4.340 0.001 0.000 0.209 158 L C 2.664 179.604 176.870 0.117 0.000 1.071 158 L CA 2.227 57.118 54.840 0.085 0.000 0.746 158 L CB -0.521 41.565 42.059 0.046 0.000 0.890 158 L HN 0.351 nan 8.230 nan 0.000 0.432 159 Q N 0.215 120.078 119.800 0.104 0.000 2.084 159 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 159 Q C 2.245 178.299 176.000 0.090 0.000 0.978 159 Q CA 1.750 57.633 55.803 0.133 0.000 0.844 159 Q CB -0.060 28.758 28.738 0.133 0.000 0.898 159 Q HN 0.573 nan 8.270 nan 0.000 0.426 160 R N -0.374 120.168 120.500 0.070 0.000 2.115 160 R HA -0.040 4.301 4.340 0.001 0.000 0.226 160 R C 2.285 178.625 176.300 0.066 0.000 1.100 160 R CA 0.723 56.858 56.100 0.058 0.000 0.980 160 R CB -0.038 30.289 30.300 0.046 0.000 0.875 160 R HN 0.173 nan 8.270 nan 0.000 0.445 161 L N -0.171 121.099 121.223 0.078 0.000 2.341 161 L HA -0.016 4.325 4.340 0.001 0.000 0.214 161 L C 2.077 179.017 176.870 0.116 0.000 1.115 161 L CA 1.380 56.274 54.840 0.090 0.000 0.820 161 L CB -0.125 41.985 42.059 0.086 0.000 0.944 161 L HN 0.063 nan 8.230 nan 0.000 0.452 162 T N -1.136 113.488 114.554 0.116 0.000 2.857 162 T HA -0.141 4.210 4.350 0.001 0.000 0.266 162 T C 1.412 176.215 174.700 0.173 0.000 1.048 162 T CA 1.242 63.423 62.100 0.135 0.000 1.139 162 T CB -0.130 68.800 68.868 0.104 0.000 0.874 162 T HN 0.283 nan 8.240 nan 0.000 0.455 163 D N 1.148 121.614 120.400 0.109 0.000 2.219 163 D HA -0.009 4.632 4.640 0.001 0.000 0.205 163 D C 1.961 178.293 176.300 0.055 0.000 0.970 163 D CA 0.699 54.743 54.000 0.072 0.000 0.851 163 D CB -0.166 40.657 40.800 0.037 0.000 0.943 163 D HN 0.460 nan 8.370 nan 0.000 0.488 164 I N 0.126 120.744 120.570 0.079 0.000 2.493 164 I HA -0.191 3.979 4.170 0.001 0.000 0.254 164 I C 2.253 178.460 176.117 0.149 0.000 1.160 164 I CA 0.430 61.766 61.300 0.061 0.000 1.445 164 I CB -0.391 37.676 38.000 0.111 0.000 1.086 164 I HN -0.117 nan 8.210 nan 0.000 0.433 165 F N 3.844 123.852 119.950 0.098 0.000 2.014 165 F HA -0.200 4.328 4.527 0.001 0.000 0.295 165 F C 2.658 178.530 175.800 0.121 0.000 1.145 165 F CA 1.528 59.613 58.000 0.142 0.000 1.178 165 F CB -0.344 38.694 39.000 0.062 0.000 0.972 165 F HN -0.056 nan 8.300 nan 0.000 0.476 166 R N 1.232 121.595 120.500 -0.229 0.000 2.343 166 R HA 0.025 4.366 4.340 0.001 0.000 0.202 166 R C 1.022 177.189 176.300 -0.222 0.000 1.023 166 R CA 0.545 56.426 56.100 -0.364 0.000 1.084 166 R CB -0.927 29.341 30.300 -0.053 0.000 0.956 166 R HN 0.442 nan 8.270 nan 0.000 0.478 167 R N -0.650 119.728 120.500 -0.204 0.000 2.432 167 R HA 0.180 4.521 4.340 0.001 0.000 0.260 167 R C 0.328 176.417 176.300 -0.352 0.000 0.935 167 R CA 0.056 56.017 56.100 -0.231 0.000 1.080 167 R CB 0.233 30.406 30.300 -0.213 0.000 1.155 167 R HN 0.181 nan 8.270 nan 0.000 0.531 168 Y N 0.558 120.738 120.300 -0.201 0.000 2.382 168 Y HA 0.040 4.591 4.550 0.001 0.000 0.263 168 Y C 0.955 176.723 175.900 -0.220 0.000 1.103 168 Y CA -0.229 57.767 58.100 -0.172 0.000 1.223 168 Y CB -0.309 38.062 38.460 -0.149 0.000 1.124 168 Y HN -0.088 nan 8.280 nan 0.000 0.501 169 D N 0.960 121.244 120.400 -0.193 0.000 2.793 169 D HA -0.085 4.555 4.640 0.001 0.000 0.230 169 D C 0.368 176.564 176.300 -0.172 0.000 1.139 169 D CA 1.035 54.875 54.000 -0.267 0.000 0.838 169 D CB 0.952 41.364 40.800 -0.647 0.000 1.149 169 D HN 0.468 nan 8.370 nan 0.000 0.526 170 T N 1.375 115.883 114.554 -0.077 0.000 3.019 170 T HA -0.067 4.284 4.350 0.001 0.000 0.247 170 T C 1.163 175.845 174.700 -0.030 0.000 0.992 170 T CA 0.038 62.105 62.100 -0.054 0.000 1.036 170 T CB 0.132 68.981 68.868 -0.032 0.000 1.063 170 T HN 0.560 nan 8.240 nan 0.000 0.476 171 D N 2.254 122.648 120.400 -0.010 0.000 2.325 171 D HA -0.071 4.570 4.640 0.001 0.000 0.234 171 D C -0.241 176.066 176.300 0.012 0.000 1.122 171 D CA 0.031 54.035 54.000 0.006 0.000 0.850 171 D CB -0.210 40.602 40.800 0.020 0.000 0.921 171 D HN 0.046 nan 8.370 nan 0.000 0.513 172 Q N 1.355 121.152 119.800 -0.005 0.000 2.431 172 Q HA -0.178 4.163 4.340 0.001 0.000 0.344 172 Q C 0.245 176.271 176.000 0.044 0.000 1.384 172 Q CA 1.266 57.075 55.803 0.009 0.000 0.984 172 Q CB -1.639 27.104 28.738 0.009 0.000 1.204 172 Q HN 0.699 nan 8.270 nan 0.000 0.392 173 D N -2.069 118.369 120.400 0.064 0.000 2.323 173 D HA 0.162 4.803 4.640 0.001 0.000 0.218 173 D C 1.494 177.828 176.300 0.058 0.000 0.973 173 D CA 1.144 55.197 54.000 0.088 0.000 0.890 173 D CB 0.109 40.993 40.800 0.141 0.000 1.011 173 D HN 0.470 nan 8.370 nan 0.000 0.499 174 G N 0.043 108.912 108.800 0.115 0.000 2.799 174 G HA2 -0.183 3.778 3.960 0.001 0.000 0.200 174 G HA3 -0.183 3.778 3.960 0.001 0.000 0.200 174 G C -0.518 174.415 174.900 0.055 0.000 1.206 174 G CA -0.277 44.849 45.100 0.043 0.000 0.827 174 G HN 0.204 nan 8.290 nan 0.000 0.511 175 W N 2.019 123.421 121.300 0.171 0.000 2.150 175 W HA 0.622 5.282 4.660 0.001 0.000 0.341 175 W C 0.717 177.310 176.519 0.124 0.000 1.276 175 W CA 0.028 57.453 57.345 0.134 0.000 1.238 175 W CB 0.487 29.988 29.460 0.069 0.000 1.128 175 W HN 0.417 nan 8.180 nan 0.000 0.581 176 I N 0.474 121.274 120.570 0.384 0.000 2.560 176 I HA 0.128 4.299 4.170 0.001 0.000 0.283 176 I C -0.546 175.659 176.117 0.147 0.000 1.115 176 I CA -1.140 60.278 61.300 0.197 0.000 1.066 176 I CB 1.361 39.443 38.000 0.137 0.000 1.221 176 I HN 0.377 nan 8.210 nan 0.000 0.450 177 Q N 5.385 125.239 119.800 0.091 0.000 2.465 177 Q HA 0.186 4.527 4.340 0.001 0.000 0.237 177 Q C -0.034 175.977 176.000 0.017 0.000 1.288 177 Q CA -0.125 55.706 55.803 0.047 0.000 0.888 177 Q CB 0.544 29.295 28.738 0.022 0.000 1.570 177 Q HN 0.729 nan 8.270 nan 0.000 0.532 178 V N 0.594 120.524 119.914 0.027 0.000 3.170 178 V HA 0.685 4.806 4.120 0.001 0.000 0.309 178 V C 0.117 176.224 176.094 0.021 0.000 1.071 178 V CA -0.594 61.712 62.300 0.011 0.000 1.063 178 V CB 1.595 33.481 31.823 0.106 0.000 1.123 178 V HN 0.624 nan 8.190 nan 0.000 0.464 179 S N 0.354 116.077 115.700 0.038 0.000 2.634 179 S HA 0.514 4.985 4.470 0.001 0.000 0.296 179 S C 0.280 174.958 174.600 0.130 0.000 1.104 179 S CA -0.355 57.884 58.200 0.066 0.000 0.920 179 S CB 1.410 64.638 63.200 0.047 0.000 1.111 179 S HN 0.968 nan 8.310 nan 0.000 0.493 180 Y N 1.228 121.530 120.300 0.004 0.000 2.014 180 Y HA -0.139 4.412 4.550 0.001 0.000 0.270 180 Y C 2.273 178.192 175.900 0.032 0.000 1.145 180 Y CA 2.458 60.567 58.100 0.015 0.000 1.106 180 Y CB -0.635 37.819 38.460 -0.010 0.000 0.968 180 Y HN 0.935 nan 8.280 nan 0.000 0.484 181 E N -0.239 119.785 120.200 -0.293 0.000 2.418 181 E HA -0.212 4.139 4.350 0.001 0.000 0.197 181 E C 2.052 178.508 176.600 -0.240 0.000 1.026 181 E CA 0.838 56.967 56.400 -0.453 0.000 0.862 181 E CB -0.064 29.479 29.700 -0.263 0.000 0.799 181 E HN 0.813 nan 8.360 nan 0.000 0.518 182 Q N -0.894 118.844 119.800 -0.103 0.000 2.354 182 Q HA -0.143 4.198 4.340 0.001 0.000 0.203 182 Q C 1.690 177.664 176.000 -0.044 0.000 0.933 182 Q CA 0.571 56.341 55.803 -0.056 0.000 0.901 182 Q CB -0.263 28.462 28.738 -0.022 0.000 1.007 182 Q HN 0.323 nan 8.270 nan 0.000 0.495 183 Y N 0.798 121.023 120.300 -0.125 0.000 2.206 183 Y HA -0.036 4.515 4.550 0.001 0.000 0.292 183 Y C 1.586 177.440 175.900 -0.076 0.000 1.123 183 Y CA 0.834 58.893 58.100 -0.070 0.000 1.142 183 Y CB 0.132 38.589 38.460 -0.004 0.000 1.006 183 Y HN 0.133 nan 8.280 nan 0.000 0.518 184 L N -0.251 120.915 121.223 -0.096 0.000 2.465 184 L HA -0.096 4.245 4.340 0.001 0.000 0.224 184 L C 2.528 179.146 176.870 -0.420 0.000 1.145 184 L CA 1.548 56.201 54.840 -0.311 0.000 0.834 184 L CB -0.890 40.859 42.059 -0.517 0.000 0.944 184 L HN 0.248 nan 8.230 nan 0.000 0.451 185 S N -1.536 114.009 115.700 -0.258 0.000 2.461 185 S HA -0.026 4.444 4.470 0.001 0.000 0.228 185 S C 1.884 176.462 174.600 -0.037 0.000 1.005 185 S CA 0.649 58.767 58.200 -0.136 0.000 0.942 185 S CB 0.070 63.217 63.200 -0.089 0.000 0.776 185 S HN 0.384 nan 8.310 nan 0.000 0.514 186 M N 0.067 119.605 119.600 -0.103 0.000 2.429 186 M HA 0.069 4.550 4.480 0.001 0.000 0.265 186 M C 1.978 178.226 176.300 -0.087 0.000 1.120 186 M CA 0.727 55.973 55.300 -0.089 0.000 1.173 186 M CB -0.235 32.256 32.600 -0.182 0.000 1.343 186 M HN 0.151 nan 8.290 nan 0.000 0.464 187 V N 0.033 119.852 119.914 -0.158 0.000 2.392 187 V HA -0.227 3.894 4.120 0.001 0.000 0.249 187 V C 1.245 177.464 176.094 0.209 0.000 1.059 187 V CA 1.527 63.836 62.300 0.015 0.000 1.051 187 V CB -0.814 31.081 31.823 0.120 0.000 0.658 187 V HN 0.344 nan 8.190 nan 0.000 0.455 188 F N 1.896 121.793 119.950 -0.089 0.000 2.833 188 F HA 0.338 4.865 4.527 0.001 0.000 0.327 188 F C 1.177 176.957 175.800 -0.035 0.000 1.184 188 F CA 0.180 58.150 58.000 -0.051 0.000 1.328 188 F CB -0.682 38.291 39.000 -0.045 0.000 1.440 188 F HN 0.360 nan 8.300 nan 0.000 0.569 189 S N 0.000 115.757 115.700 0.095 0.000 2.498 189 S HA 0.000 4.471 4.470 0.001 0.000 0.327 189 S CA 0.000 58.238 58.200 0.063 0.000 1.107 189 S CB 0.000 63.226 63.200 0.043 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517