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 3hx7_1_G DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLGGPE 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.303 176.300 0.005 0.000 0.893 0 R CA 0.000 56.103 56.100 0.005 0.000 0.921 0 R CB 0.000 30.304 30.300 0.006 0.000 0.687 1 M N 3.477 123.079 119.600 0.003 0.000 2.162 1 M HA 0.244 4.724 4.480 -0.000 0.000 0.356 1 M C 0.058 176.360 176.300 0.002 0.000 1.303 1 M CA 0.134 55.435 55.300 0.002 0.000 1.116 1 M CB 0.906 33.507 32.600 0.001 0.000 1.632 1 M HN 0.718 nan 8.290 nan 0.000 0.469 2 S N 3.791 119.493 115.700 0.003 0.000 2.632 2 S HA 0.337 4.807 4.470 -0.000 0.000 0.271 2 S C 0.189 174.786 174.600 -0.005 0.000 1.260 2 S CA -0.824 57.378 58.200 0.004 0.000 1.010 2 S CB 1.492 64.700 63.200 0.013 0.000 0.965 2 S HN 0.850 nan 8.310 nan 0.000 0.534 3 S N 0.425 116.117 115.700 -0.012 0.000 2.527 3 S HA -0.108 4.362 4.470 -0.000 0.000 0.274 3 S C 1.424 176.009 174.600 -0.024 0.000 1.349 3 S CA 0.615 58.800 58.200 -0.025 0.000 1.011 3 S CB -0.028 63.145 63.200 -0.046 0.000 0.837 3 S HN 0.911 nan 8.310 nan 0.000 0.524 4 Q N 1.986 121.769 119.800 -0.029 0.000 2.398 4 Q HA 0.106 4.446 4.340 -0.000 0.000 0.204 4 Q C 1.618 177.598 176.000 -0.034 0.000 0.932 4 Q CA 0.975 56.762 55.803 -0.026 0.000 0.916 4 Q CB -0.384 28.340 28.738 -0.023 0.000 1.024 4 Q HN 0.907 nan 8.270 nan 0.000 0.504 5 I N -2.427 118.114 120.570 -0.048 0.000 3.941 5 I HA 0.268 4.438 4.170 -0.000 0.000 0.321 5 I C 0.866 176.940 176.117 -0.072 0.000 1.284 5 I CA -0.740 60.522 61.300 -0.062 0.000 1.226 5 I CB 0.145 38.097 38.000 -0.080 0.000 1.045 5 I HN -0.088 nan 8.210 nan 0.000 0.420 6 R N 3.097 123.560 120.500 -0.062 0.000 2.502 6 R HA 0.080 4.420 4.340 -0.000 0.000 0.292 6 R C -0.408 175.882 176.300 -0.017 0.000 0.998 6 R CA 0.645 56.716 56.100 -0.047 0.000 1.056 6 R CB 0.264 30.555 30.300 -0.015 0.000 0.939 6 R HN 0.530 nan 8.270 nan 0.000 0.411 7 Q N 3.831 123.629 119.800 -0.003 0.000 2.313 7 Q HA 0.058 4.398 4.340 -0.000 0.000 0.255 7 Q C -1.137 174.892 176.000 0.049 0.000 0.944 7 Q CA -0.574 55.237 55.803 0.013 0.000 0.881 7 Q CB 1.158 29.888 28.738 -0.014 0.000 1.375 7 Q HN 0.802 nan 8.270 nan 0.000 0.422 8 N N 2.475 121.209 118.700 0.055 0.000 2.735 8 N HA -0.271 4.469 4.740 -0.000 0.000 0.248 8 N C -2.172 173.406 175.510 0.112 0.000 1.083 8 N CA 1.095 54.182 53.050 0.061 0.000 0.703 8 N CB -1.046 37.469 38.487 0.046 0.000 1.005 8 N HN 0.604 nan 8.380 nan 0.000 0.550 9 Y N 0.626 120.910 120.300 -0.026 0.000 2.555 9 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 9 Y C 0.252 176.138 175.900 -0.023 0.000 0.984 9 Y CA -0.433 57.651 58.100 -0.028 0.000 1.298 9 Y CB 0.272 38.705 38.460 -0.044 0.000 1.094 9 Y HN 0.262 nan 8.280 nan 0.000 0.500 10 S N 1.420 116.982 115.700 -0.230 0.000 2.573 10 S HA -0.014 4.456 4.470 -0.000 0.000 0.277 10 S C 1.351 175.827 174.600 -0.207 0.000 1.346 10 S CA 0.156 58.254 58.200 -0.171 0.000 1.034 10 S CB 1.096 64.205 63.200 -0.152 0.000 0.879 10 S HN 0.816 nan 8.310 nan 0.000 0.528 11 T N -1.384 113.114 114.554 -0.094 0.000 2.995 11 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 11 T C 1.021 175.667 174.700 -0.090 0.000 1.091 11 T CA 1.157 63.220 62.100 -0.062 0.000 1.128 11 T CB -0.555 68.299 68.868 -0.022 0.000 0.891 11 T HN 0.681 nan 8.240 nan 0.000 0.492 12 D N 1.207 121.541 120.400 -0.109 0.000 2.117 12 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 12 D C 2.250 178.473 176.300 -0.130 0.000 0.982 12 D CA 0.965 54.908 54.000 -0.095 0.000 0.828 12 D CB -0.030 40.722 40.800 -0.079 0.000 0.967 12 D HN 0.333 nan 8.370 nan 0.000 0.464 13 V N 1.568 121.345 119.914 -0.229 0.000 2.307 13 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 13 V C 2.530 178.474 176.094 -0.250 0.000 1.045 13 V CA 1.583 63.707 62.300 -0.294 0.000 1.024 13 V CB -0.503 31.001 31.823 -0.532 0.000 0.651 13 V HN 0.184 nan 8.190 nan 0.000 0.449 14 E N 0.430 120.459 120.200 -0.284 0.000 2.049 14 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 14 E C 2.237 178.836 176.600 -0.002 0.000 1.007 14 E CA 1.778 58.186 56.400 0.014 0.000 0.809 14 E CB -0.258 29.520 29.700 0.130 0.000 0.749 14 E HN 0.545 nan 8.360 nan 0.000 0.450 15 A N 1.002 123.801 122.820 -0.034 0.000 1.933 15 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 15 A C 2.362 179.928 177.584 -0.030 0.000 1.175 15 A CA 1.975 53.994 52.037 -0.029 0.000 0.628 15 A CB -0.713 18.269 19.000 -0.030 0.000 0.814 15 A HN 0.437 nan 8.150 nan 0.000 0.444 16 A N -0.686 122.111 122.820 -0.038 0.000 1.930 16 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 16 A C 2.208 179.784 177.584 -0.012 0.000 1.175 16 A CA 1.607 53.628 52.037 -0.025 0.000 0.627 16 A CB -0.825 18.155 19.000 -0.034 0.000 0.815 16 A HN 0.362 nan 8.150 nan 0.000 0.443 17 V N 1.045 120.952 119.914 -0.010 0.000 2.343 17 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 17 V C 2.339 178.426 176.094 -0.012 0.000 1.051 17 V CA 2.133 64.439 62.300 0.009 0.000 1.036 17 V CB -0.942 30.914 31.823 0.055 0.000 0.654 17 V HN 0.547 nan 8.190 nan 0.000 0.451 18 N N -0.125 118.552 118.700 -0.038 0.000 2.084 18 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 18 N C 2.168 177.642 175.510 -0.061 0.000 1.030 18 N CA 1.831 54.824 53.050 -0.095 0.000 0.849 18 N CB -0.518 37.903 38.487 -0.110 0.000 1.012 18 N HN 0.378 nan 8.380 nan 0.000 0.423 19 S N 0.564 116.250 115.700 -0.025 0.000 2.382 19 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 19 S C 1.818 176.440 174.600 0.037 0.000 1.027 19 S CA 0.570 58.772 58.200 0.003 0.000 0.991 19 S CB -0.251 62.952 63.200 0.005 0.000 0.823 19 S HN 0.224 nan 8.310 nan 0.000 0.469 20 L N 1.402 122.655 121.223 0.050 0.000 2.141 20 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 20 L C 2.132 179.118 176.870 0.193 0.000 1.094 20 L CA 1.425 56.333 54.840 0.114 0.000 0.763 20 L CB -0.675 41.434 42.059 0.083 0.000 0.908 20 L HN 0.158 nan 8.230 nan 0.000 0.437 21 V N 0.378 120.360 119.914 0.113 0.000 2.295 21 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 21 V C 2.547 178.730 176.094 0.149 0.000 1.049 21 V CA 1.996 64.378 62.300 0.136 0.000 1.024 21 V CB -0.971 30.848 31.823 -0.007 0.000 0.648 21 V HN 0.643 nan 8.190 nan 0.000 0.447 22 N N 0.181 118.928 118.700 0.077 0.000 2.149 22 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 22 N C 1.859 177.448 175.510 0.132 0.000 1.019 22 N CA 1.524 54.626 53.050 0.087 0.000 0.857 22 N CB -0.149 38.372 38.487 0.056 0.000 0.997 22 N HN 0.391 nan 8.380 nan 0.000 0.426 23 L N 0.225 121.533 121.223 0.142 0.000 2.046 23 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 23 L C 1.918 178.870 176.870 0.136 0.000 1.077 23 L CA 1.444 56.354 54.840 0.117 0.000 0.747 23 L CB -0.685 41.427 42.059 0.088 0.000 0.896 23 L HN 0.167 nan 8.230 nan 0.000 0.432 24 Y N -1.364 119.047 120.300 0.184 0.000 2.314 24 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 24 Y C 2.279 178.400 175.900 0.368 0.000 1.129 24 Y CA 1.216 59.484 58.100 0.280 0.000 1.201 24 Y CB -0.108 38.553 38.460 0.334 0.000 0.999 24 Y HN 0.102 nan 8.280 nan 0.000 0.541 25 L N -0.354 121.120 121.223 0.418 0.000 2.017 25 L HA -0.303 4.037 4.340 -0.000 0.000 0.208 25 L C 2.601 179.641 176.870 0.284 0.000 1.073 25 L CA 1.856 56.857 54.840 0.267 0.000 0.745 25 L CB -0.511 41.564 42.059 0.028 0.000 0.894 25 L HN 0.244 nan 8.230 nan 0.000 0.432 26 Q N -0.437 119.500 119.800 0.229 0.000 2.124 26 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 26 Q C 2.191 178.311 176.000 0.201 0.000 0.977 26 Q CA 1.664 57.600 55.803 0.221 0.000 0.850 26 Q CB -0.056 28.767 28.738 0.142 0.000 0.901 26 Q HN 0.537 nan 8.270 nan 0.000 0.429 27 A N 0.105 123.029 122.820 0.173 0.000 1.858 27 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 27 A C 2.224 179.979 177.584 0.285 0.000 1.190 27 A CA 1.829 53.953 52.037 0.144 0.000 0.617 27 A CB -1.220 17.829 19.000 0.083 0.000 0.827 27 A HN 0.467 nan 8.150 nan 0.000 0.443 28 S N -1.913 114.015 115.700 0.380 0.000 2.365 28 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 28 S C 1.951 176.791 174.600 0.400 0.000 1.039 28 S CA 1.821 60.268 58.200 0.411 0.000 1.033 28 S CB -0.567 62.904 63.200 0.452 0.000 0.887 28 S HN 0.580 nan 8.310 nan 0.000 0.447 29 Y N 2.455 122.876 120.300 0.201 0.000 2.128 29 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 29 Y C 2.712 178.678 175.900 0.111 0.000 1.154 29 Y CA 1.967 60.159 58.100 0.153 0.000 1.149 29 Y CB -1.359 37.174 38.460 0.123 0.000 0.976 29 Y HN 0.308 nan 8.280 nan 0.000 0.505 30 T N -0.035 114.585 114.554 0.111 0.000 2.665 30 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 30 T C 1.703 176.237 174.700 -0.278 0.000 1.035 30 T CA 2.028 64.037 62.100 -0.153 0.000 1.151 30 T CB -0.812 67.862 68.868 -0.323 0.000 0.862 30 T HN 0.333 nan 8.240 nan 0.000 0.438 31 Y N 0.950 121.217 120.300 -0.055 0.000 2.207 31 Y HA -0.050 4.500 4.550 -0.000 0.000 0.287 31 Y C 2.224 178.134 175.900 0.016 0.000 1.156 31 Y CA 0.449 58.502 58.100 -0.078 0.000 1.182 31 Y CB -0.802 37.664 38.460 0.010 0.000 0.979 31 Y HN 0.107 nan 8.280 nan 0.000 0.521 32 L N -0.736 120.658 121.223 0.285 0.000 1.989 32 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 32 L C 2.621 179.708 176.870 0.362 0.000 1.071 32 L CA 2.301 57.354 54.840 0.354 0.000 0.749 32 L CB -1.341 40.980 42.059 0.438 0.000 0.890 32 L HN 0.198 nan 8.230 nan 0.000 0.431 33 S N -0.921 114.942 115.700 0.270 0.000 2.359 33 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 33 S C 2.104 176.835 174.600 0.218 0.000 1.035 33 S CA 1.862 60.238 58.200 0.293 0.000 1.018 33 S CB -0.546 62.829 63.200 0.292 0.000 0.876 33 S HN 0.471 nan 8.310 nan 0.000 0.448 34 L N 0.888 121.978 121.223 -0.222 0.000 2.012 34 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 34 L C 2.792 179.725 176.870 0.105 0.000 1.073 34 L CA 1.446 55.947 54.840 -0.564 0.000 0.748 34 L CB -1.020 40.297 42.059 -1.236 0.000 0.891 34 L HN 0.515 nan 8.230 nan 0.000 0.431 35 G N -0.723 108.185 108.800 0.181 0.000 2.446 35 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 35 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 35 G C 1.362 176.310 174.900 0.080 0.000 1.168 35 G CA 0.714 45.938 45.100 0.207 0.000 0.771 35 G HN 0.285 nan 8.290 nan 0.000 0.551 36 F N -0.819 119.285 119.950 0.258 0.000 2.502 36 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 36 F C 2.200 178.112 175.800 0.187 0.000 1.111 36 F CA 0.510 58.634 58.000 0.206 0.000 1.445 36 F CB -0.173 38.927 39.000 0.167 0.000 1.081 36 F HN 0.225 nan 8.300 nan 0.000 0.558 37 Y N -0.160 120.268 120.300 0.212 0.000 2.145 37 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 37 Y C 1.780 177.638 175.900 -0.069 0.000 1.145 37 Y CA 1.580 59.711 58.100 0.052 0.000 1.148 37 Y CB -0.782 37.686 38.460 0.014 0.000 0.981 37 Y HN -0.009 nan 8.280 nan 0.000 0.507 38 F N 0.164 120.215 119.950 0.169 0.000 2.604 38 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 38 F C 1.968 177.776 175.800 0.012 0.000 1.131 38 F CA 1.362 59.401 58.000 0.066 0.000 1.457 38 F CB -0.425 38.712 39.000 0.229 0.000 1.095 38 F HN 0.134 nan 8.300 nan 0.000 0.574 39 D N 0.126 120.624 120.400 0.163 0.000 2.317 39 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 39 D C 0.788 177.137 176.300 0.082 0.000 0.966 39 D CA 0.210 54.285 54.000 0.124 0.000 0.876 39 D CB 0.097 40.984 40.800 0.145 0.000 0.927 39 D HN 0.046 nan 8.370 nan 0.000 0.519 40 R N 1.088 121.592 120.500 0.007 0.000 2.697 40 R HA -0.024 4.316 4.340 -0.000 0.000 0.265 40 R C 1.402 177.684 176.300 -0.030 0.000 1.009 40 R CA 0.736 56.812 56.100 -0.040 0.000 1.099 40 R CB 0.344 30.541 30.300 -0.173 0.000 0.965 40 R HN 0.314 nan 8.270 nan 0.000 0.428 41 D N 1.879 122.272 120.400 -0.012 0.000 2.264 41 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 41 D C 0.400 176.691 176.300 -0.016 0.000 0.966 41 D CA 1.121 55.120 54.000 -0.002 0.000 0.864 41 D CB -0.055 40.748 40.800 0.006 0.000 0.933 41 D HN 0.612 nan 8.370 nan 0.000 0.499 42 D N 0.250 120.625 120.400 -0.043 0.000 2.342 42 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 42 D C 1.461 177.725 176.300 -0.060 0.000 1.101 42 D CA -0.215 53.760 54.000 -0.041 0.000 0.837 42 D CB 0.612 41.390 40.800 -0.038 0.000 0.938 42 D HN 0.240 nan 8.370 nan 0.000 0.508 43 V N -0.115 119.751 119.914 -0.080 0.000 3.103 43 V HA 0.349 4.469 4.120 -0.000 0.000 0.229 43 V C 1.028 177.150 176.094 0.047 0.000 1.304 43 V CA 0.188 62.450 62.300 -0.064 0.000 1.298 43 V CB -0.308 31.348 31.823 -0.278 0.000 1.093 43 V HN 0.314 nan 8.190 nan 0.000 0.489 44 A N 1.264 124.107 122.820 0.038 0.000 2.312 44 A HA -0.208 4.111 4.320 -0.000 0.000 0.286 44 A C -0.098 177.546 177.584 0.100 0.000 1.425 44 A CA 1.012 53.088 52.037 0.066 0.000 0.748 44 A CB -1.845 17.180 19.000 0.041 0.000 1.126 44 A HN 0.525 nan 8.150 nan 0.000 0.368 45 L N 0.302 121.619 121.223 0.157 0.000 2.462 45 L HA 0.278 4.618 4.340 -0.000 0.000 0.255 45 L C 1.304 178.231 176.870 0.096 0.000 1.076 45 L CA -0.062 54.854 54.840 0.126 0.000 0.920 45 L CB 1.081 43.239 42.059 0.164 0.000 1.214 45 L HN 0.719 nan 8.230 nan 0.000 0.472 46 E N 2.209 122.446 120.200 0.061 0.000 2.049 46 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 46 E C 1.903 178.531 176.600 0.047 0.000 1.007 46 E CA 1.983 58.413 56.400 0.049 0.000 0.809 46 E CB 0.175 29.888 29.700 0.022 0.000 0.749 46 E HN 0.815 nan 8.360 nan 0.000 0.450 47 G N 0.546 109.354 108.800 0.014 0.000 2.476 47 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 47 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 47 G C 1.673 176.532 174.900 -0.068 0.000 1.164 47 G CA 1.366 46.465 45.100 -0.002 0.000 0.768 47 G HN 0.276 nan 8.290 nan 0.000 0.560 48 V N 0.670 120.479 119.914 -0.175 0.000 2.343 48 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 48 V C 2.986 178.965 176.094 -0.192 0.000 1.051 48 V CA 2.221 64.292 62.300 -0.381 0.000 1.036 48 V CB -0.624 30.776 31.823 -0.704 0.000 0.654 48 V HN 0.491 nan 8.190 nan 0.000 0.451 49 S N -0.483 115.234 115.700 0.028 0.000 2.353 49 S HA -0.312 4.158 4.470 -0.000 0.000 0.222 49 S C 2.178 176.845 174.600 0.112 0.000 1.035 49 S CA 2.143 60.456 58.200 0.188 0.000 1.025 49 S CB -0.475 62.825 63.200 0.166 0.000 0.902 49 S HN 0.808 nan 8.310 nan 0.000 0.440 50 H N 0.188 119.238 119.070 -0.032 0.000 2.387 50 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 50 H C 1.742 177.010 175.328 -0.099 0.000 1.099 50 H CA 2.077 58.089 56.048 -0.059 0.000 1.315 50 H CB -0.915 28.820 29.762 -0.045 0.000 1.380 50 H HN 0.522 nan 8.280 nan 0.000 0.513 51 F N -0.013 119.722 119.950 -0.359 0.000 2.095 51 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 51 F C 1.867 177.383 175.800 -0.472 0.000 1.104 51 F CA 1.672 59.343 58.000 -0.548 0.000 1.232 51 F CB -0.851 37.718 39.000 -0.718 0.000 0.987 51 F HN 0.180 nan 8.300 nan 0.000 0.475 52 F N 0.171 119.960 119.950 -0.269 0.000 2.259 52 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 52 F C 2.433 178.110 175.800 -0.204 0.000 1.088 52 F CA 0.770 58.641 58.000 -0.215 0.000 1.358 52 F CB -0.389 38.660 39.000 0.083 0.000 1.040 52 F HN -0.185 nan 8.300 nan 0.000 0.505 53 R N 0.513 121.005 120.500 -0.014 0.000 2.092 53 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 53 R C 1.852 178.082 176.300 -0.115 0.000 1.119 53 R CA 1.450 57.536 56.100 -0.024 0.000 0.970 53 R CB -0.483 29.810 30.300 -0.011 0.000 0.864 53 R HN 0.394 nan 8.270 nan 0.000 0.440 54 E N 0.730 120.765 120.200 -0.276 0.000 2.150 54 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 54 E C 1.982 178.368 176.600 -0.357 0.000 0.985 54 E CA 0.800 57.010 56.400 -0.318 0.000 0.814 54 E CB 0.001 29.425 29.700 -0.460 0.000 0.752 54 E HN 0.304 nan 8.360 nan 0.000 0.466 55 L N 0.340 121.254 121.223 -0.514 0.000 2.179 55 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 55 L C 2.519 179.114 176.870 -0.459 0.000 1.096 55 L CA 0.624 55.068 54.840 -0.661 0.000 0.779 55 L CB -0.306 41.036 42.059 -1.194 0.000 0.922 55 L HN 0.130 nan 8.230 nan 0.000 0.443 56 A N -0.190 122.510 122.820 -0.199 0.000 1.972 56 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 56 A C 2.155 179.747 177.584 0.014 0.000 1.169 56 A CA 1.760 53.834 52.037 0.061 0.000 0.635 56 A CB -0.311 18.796 19.000 0.178 0.000 0.810 56 A HN 0.323 nan 8.150 nan 0.000 0.446 57 E N -0.050 120.116 120.200 -0.057 0.000 2.216 57 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 57 E C 1.884 178.420 176.600 -0.107 0.000 0.988 57 E CA 1.060 57.423 56.400 -0.063 0.000 0.834 57 E CB -0.145 29.521 29.700 -0.057 0.000 0.772 57 E HN 0.702 nan 8.360 nan 0.000 0.479 58 E N -0.170 119.947 120.200 -0.138 0.000 2.072 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 58 E C 1.710 178.275 176.600 -0.058 0.000 0.985 58 E CA 0.790 57.113 56.400 -0.129 0.000 0.801 58 E CB 0.132 29.728 29.700 -0.173 0.000 0.750 58 E HN 0.032 nan 8.360 nan 0.000 0.452 59 K N 0.601 121.007 120.400 0.011 0.000 2.097 59 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 59 K C 2.026 178.618 176.600 -0.013 0.000 1.050 59 K CA 0.657 57.077 56.287 0.223 0.000 0.938 59 K CB -0.302 32.388 32.500 0.317 0.000 0.718 59 K HN 0.068 nan 8.250 nan 0.000 0.442 60 R N 1.687 122.043 120.500 -0.240 0.000 2.083 60 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 60 R C 1.767 177.597 176.300 -0.783 0.000 1.137 60 R CA 1.625 57.252 56.100 -0.787 0.000 0.951 60 R CB 0.012 30.128 30.300 -0.307 0.000 0.851 60 R HN 0.262 nan 8.270 nan 0.000 0.434 61 E N -1.051 118.939 120.200 -0.349 0.000 2.338 61 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 61 E C 1.728 178.201 176.600 -0.212 0.000 1.007 61 E CA 0.787 57.044 56.400 -0.238 0.000 0.849 61 E CB 0.001 29.599 29.700 -0.169 0.000 0.774 61 E HN 0.578 nan 8.360 nan 0.000 0.506 62 G N 1.394 110.069 108.800 -0.208 0.000 2.404 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 62 G C 1.487 176.366 174.900 -0.034 0.000 1.189 62 G CA 0.849 45.867 45.100 -0.137 0.000 0.789 62 G HN 0.387 nan 8.290 nan 0.000 0.533 63 Y N 0.517 120.839 120.300 0.037 0.000 2.333 63 Y HA 0.174 4.724 4.550 -0.000 0.000 0.290 63 Y C 2.253 178.217 175.900 0.106 0.000 1.144 63 Y CA 1.048 59.199 58.100 0.085 0.000 1.228 63 Y CB -0.685 37.882 38.460 0.178 0.000 0.985 63 Y HN 0.302 nan 8.280 nan 0.000 0.542 64 E N 0.522 120.848 120.200 0.211 0.000 2.106 64 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 64 E C 2.283 178.968 176.600 0.142 0.000 0.984 64 E CA 0.798 57.315 56.400 0.194 0.000 0.806 64 E CB -0.135 29.604 29.700 0.064 0.000 0.750 64 E HN 0.456 nan 8.360 nan 0.000 0.458 65 R N 0.413 120.985 120.500 0.121 0.000 2.115 65 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 65 R C 2.171 178.670 176.300 0.332 0.000 1.111 65 R CA 0.634 56.842 56.100 0.178 0.000 0.976 65 R CB 0.006 30.366 30.300 0.101 0.000 0.870 65 R HN 0.155 nan 8.270 nan 0.000 0.445 66 L N 0.299 121.717 121.223 0.324 0.000 2.027 66 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 66 L C 2.301 179.232 176.870 0.101 0.000 1.074 66 L CA 1.170 56.156 54.840 0.243 0.000 0.745 66 L CB -0.339 41.811 42.059 0.151 0.000 0.898 66 L HN 0.209 nan 8.230 nan 0.000 0.433 67 L N -0.166 121.130 121.223 0.121 0.000 2.046 67 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 67 L C 2.685 179.579 176.870 0.040 0.000 1.077 67 L CA 1.374 56.260 54.840 0.077 0.000 0.747 67 L CB -0.496 41.657 42.059 0.157 0.000 0.896 67 L HN 0.253 nan 8.230 nan 0.000 0.432 68 K N -0.065 120.370 120.400 0.059 0.000 2.097 68 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 68 K C 2.275 178.849 176.600 -0.044 0.000 1.049 68 K CA 1.378 57.677 56.287 0.020 0.000 0.933 68 K CB -0.073 32.451 32.500 0.040 0.000 0.717 68 K HN 0.148 nan 8.250 nan 0.000 0.442 69 M N 1.157 120.706 119.600 -0.085 0.000 2.156 69 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 69 M C 2.135 178.284 176.300 -0.251 0.000 1.067 69 M CA 1.776 56.919 55.300 -0.261 0.000 1.131 69 M CB -0.420 31.769 32.600 -0.686 0.000 1.368 69 M HN 0.246 nan 8.290 nan 0.000 0.416 70 Q N 0.947 120.645 119.800 -0.170 0.000 2.077 70 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 70 Q C 1.581 177.445 176.000 -0.226 0.000 0.989 70 Q CA 2.429 58.128 55.803 -0.172 0.000 0.853 70 Q CB -0.241 28.450 28.738 -0.077 0.000 0.907 70 Q HN 0.512 nan 8.270 nan 0.000 0.418 71 N N -0.182 118.430 118.700 -0.146 0.000 2.188 71 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 71 N C 1.556 176.965 175.510 -0.169 0.000 1.018 71 N CA 1.261 54.234 53.050 -0.129 0.000 0.858 71 N CB -0.174 38.273 38.487 -0.065 0.000 0.989 71 N HN 0.430 nan 8.380 nan 0.000 0.426 72 Q N -0.012 119.682 119.800 -0.177 0.000 2.297 72 Q HA -0.030 4.310 4.340 -0.000 0.000 0.208 72 Q C 1.124 176.961 176.000 -0.272 0.000 0.981 72 Q CA 0.830 56.522 55.803 -0.185 0.000 0.876 72 Q CB 0.164 28.808 28.738 -0.157 0.000 0.921 72 Q HN 0.229 nan 8.270 nan 0.000 0.446 73 R N -1.399 118.863 120.500 -0.397 0.000 2.290 73 R HA 0.098 4.438 4.340 -0.000 0.000 0.197 73 R C 1.261 177.268 176.300 -0.487 0.000 0.913 73 R CA 0.808 56.566 56.100 -0.570 0.000 1.040 73 R CB 0.777 30.419 30.300 -1.098 0.000 0.992 73 R HN 0.388 nan 8.270 nan 0.000 0.500 74 G N -0.032 108.558 108.800 -0.350 0.000 2.179 74 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 74 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 74 G C 0.477 175.270 174.900 -0.178 0.000 0.990 74 G CA -0.087 44.886 45.100 -0.212 0.000 0.646 74 G HN 0.574 nan 8.290 nan 0.000 0.517 75 G N -0.492 108.147 108.800 -0.268 0.000 2.537 75 G HA2 0.588 4.548 3.960 -0.000 0.000 0.273 75 G HA3 0.588 4.548 3.960 -0.000 0.000 0.273 75 G C -0.156 174.706 174.900 -0.063 0.000 1.189 75 G CA -0.556 44.489 45.100 -0.092 0.000 0.881 75 G HN 0.302 nan 8.290 nan 0.000 0.535 76 R N -0.077 120.413 120.500 -0.018 0.000 2.494 76 R HA 0.567 4.907 4.340 -0.000 0.000 0.305 76 R C 0.210 176.485 176.300 -0.042 0.000 0.959 76 R CA -0.827 55.260 56.100 -0.022 0.000 0.864 76 R CB 1.387 31.683 30.300 -0.005 0.000 1.159 76 R HN 0.647 nan 8.270 nan 0.000 0.446 77 A N 3.460 126.246 122.820 -0.057 0.000 2.445 77 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 77 A C -0.276 177.203 177.584 -0.176 0.000 1.075 77 A CA -0.017 51.912 52.037 -0.179 0.000 0.777 77 A CB 0.277 19.170 19.000 -0.178 0.000 1.013 77 A HN 0.616 nan 8.150 nan 0.000 0.493 78 L N 2.111 123.130 121.223 -0.340 0.000 2.491 78 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 78 L C -1.236 175.460 176.870 -0.289 0.000 0.971 78 L CA -0.145 54.593 54.840 -0.171 0.000 0.857 78 L CB 1.344 43.355 42.059 -0.080 0.000 1.226 78 L HN 0.730 nan 8.230 nan 0.000 0.408 79 F N 1.633 121.578 119.950 -0.008 0.000 2.380 79 F HA 0.595 5.122 4.527 -0.000 0.000 0.321 79 F C 0.555 176.349 175.800 -0.010 0.000 1.103 79 F CA -0.320 57.670 58.000 -0.017 0.000 1.067 79 F CB 1.049 40.029 39.000 -0.034 0.000 1.265 79 F HN 0.360 nan 8.300 nan 0.000 0.517 80 Q N -0.060 119.852 119.800 0.186 0.000 2.553 80 Q HA 0.259 4.599 4.340 -0.000 0.000 0.293 80 Q C -1.652 174.406 176.000 0.097 0.000 1.038 80 Q CA -1.045 54.821 55.803 0.105 0.000 0.777 80 Q CB 1.885 30.661 28.738 0.063 0.000 1.487 80 Q HN 0.523 nan 8.270 nan 0.000 0.426 81 D N 0.870 121.312 120.400 0.070 0.000 2.488 81 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 81 D C -0.167 176.181 176.300 0.079 0.000 1.138 81 D CA 0.639 54.677 54.000 0.063 0.000 0.873 81 D CB 0.430 41.263 40.800 0.054 0.000 1.183 81 D HN 0.228 nan 8.370 nan 0.000 0.458 82 I N 2.439 123.063 120.570 0.089 0.000 2.291 82 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 82 I C 0.809 177.044 176.117 0.196 0.000 1.050 82 I CA -0.669 60.711 61.300 0.134 0.000 1.245 82 I CB 0.564 38.626 38.000 0.103 0.000 1.405 82 I HN 0.177 nan 8.210 nan 0.000 0.478 83 K N 7.483 127.976 120.400 0.156 0.000 2.436 83 K HA 0.064 4.384 4.320 -0.000 0.000 0.275 83 K C 0.087 176.770 176.600 0.138 0.000 0.999 83 K CA -0.311 56.049 56.287 0.123 0.000 0.980 83 K CB 0.697 33.239 32.500 0.071 0.000 0.919 83 K HN 0.549 nan 8.250 nan 0.000 0.484 84 K N 3.815 124.248 120.400 0.055 0.000 2.219 84 K HA 0.255 4.575 4.320 -0.000 0.000 0.258 84 K C -2.433 174.052 176.600 -0.190 0.000 1.008 84 K CA -1.448 54.748 56.287 -0.151 0.000 0.928 84 K CB 0.023 32.456 32.500 -0.111 0.000 0.983 84 K HN 0.278 nan 8.250 nan 0.000 0.484 85 P HA -0.123 nan 4.420 nan 0.000 0.267 85 P C -0.067 177.179 177.300 -0.090 0.000 1.195 85 P CA 0.215 63.256 63.100 -0.098 0.000 0.773 85 P CB 0.550 32.256 31.700 0.009 0.000 0.837 86 A N 1.790 124.589 122.820 -0.036 0.000 2.119 86 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 86 A C 0.671 178.052 177.584 -0.338 0.000 1.153 86 A CA 1.362 53.318 52.037 -0.134 0.000 0.692 86 A CB -0.280 18.681 19.000 -0.064 0.000 0.799 86 A HN 0.504 nan 8.150 nan 0.000 0.458 87 E N -1.038 118.774 120.200 -0.645 0.000 2.343 87 E HA 0.307 4.657 4.350 -0.000 0.000 0.270 87 E C -0.941 175.157 176.600 -0.836 0.000 0.895 87 E CA -0.588 55.232 56.400 -0.966 0.000 0.767 87 E CB 1.325 29.966 29.700 -1.766 0.000 1.248 87 E HN 0.109 nan 8.360 nan 0.000 0.440 88 D N 0.580 120.619 120.400 -0.602 0.000 2.338 88 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 88 D C -0.341 175.745 176.300 -0.357 0.000 0.997 88 D CA 0.772 54.569 54.000 -0.339 0.000 0.880 88 D CB 0.928 41.613 40.800 -0.190 0.000 0.980 88 D HN 0.339 nan 8.370 nan 0.000 0.509 89 E N -0.576 119.271 120.200 -0.589 0.000 2.272 89 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 89 E C -0.593 175.403 176.600 -1.007 0.000 0.877 89 E CA -0.588 55.510 56.400 -0.503 0.000 0.755 89 E CB 1.717 31.352 29.700 -0.109 0.000 1.192 89 E HN 0.021 nan 8.360 nan 0.000 0.422 90 W N 2.140 122.658 121.300 -1.303 0.000 3.067 90 W HA 0.318 4.978 4.660 -0.000 0.000 0.417 90 W C 1.136 177.331 176.519 -0.541 0.000 1.029 90 W CA 0.211 57.002 57.345 -0.923 0.000 1.992 90 W CB 0.431 29.313 29.460 -0.963 0.000 1.122 90 W HN 0.967 nan 8.180 nan 0.000 0.681 91 G N 1.573 110.257 108.800 -0.193 0.000 2.574 91 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.286 91 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.286 91 G C 0.360 175.383 174.900 0.205 0.000 1.212 91 G CA 0.132 45.264 45.100 0.054 0.000 0.979 91 G HN 0.181 nan 8.290 nan 0.000 0.557 92 K N -0.168 120.357 120.400 0.209 0.000 2.109 92 K HA 0.541 4.861 4.320 -0.000 0.000 0.243 92 K C 1.951 178.780 176.600 0.381 0.000 1.006 92 K CA 0.012 56.469 56.287 0.284 0.000 0.917 92 K CB 0.585 33.195 32.500 0.182 0.000 1.081 92 K HN 0.506 nan 8.250 nan 0.000 0.468 93 T N 1.353 116.148 114.554 0.402 0.000 2.653 93 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 93 T C -1.186 173.659 174.700 0.242 0.000 1.035 93 T CA 1.578 63.879 62.100 0.334 0.000 1.154 93 T CB -1.003 67.945 68.868 0.132 0.000 0.862 93 T HN 0.465 nan 8.240 nan 0.000 0.441 94 P HA -0.062 nan 4.420 nan 0.000 0.215 94 P C 1.278 178.675 177.300 0.162 0.000 1.157 94 P CA 1.099 64.284 63.100 0.142 0.000 0.868 94 P CB -0.124 31.641 31.700 0.109 0.000 0.788 95 D N -0.516 119.985 120.400 0.168 0.000 2.123 95 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 95 D C 1.939 178.351 176.300 0.186 0.000 0.992 95 D CA 1.676 55.768 54.000 0.154 0.000 0.833 95 D CB -0.577 40.302 40.800 0.133 0.000 0.954 95 D HN 0.093 nan 8.370 nan 0.000 0.455 96 A N 1.192 124.165 122.820 0.255 0.000 1.858 96 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 96 A C 2.200 179.920 177.584 0.227 0.000 1.190 96 A CA 1.773 53.953 52.037 0.238 0.000 0.617 96 A CB -0.616 18.692 19.000 0.513 0.000 0.827 96 A HN 0.133 nan 8.150 nan 0.000 0.443 97 M N -0.352 119.438 119.600 0.316 0.000 2.279 97 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 97 M C 1.743 178.166 176.300 0.206 0.000 1.062 97 M CA 1.609 57.089 55.300 0.300 0.000 1.099 97 M CB -0.368 32.339 32.600 0.179 0.000 1.394 97 M HN 0.404 nan 8.290 nan 0.000 0.426 98 K N -0.786 119.709 120.400 0.160 0.000 2.001 98 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 98 K C 1.993 178.656 176.600 0.105 0.000 1.048 98 K CA 1.353 57.714 56.287 0.122 0.000 0.932 98 K CB -0.418 32.146 32.500 0.107 0.000 0.715 98 K HN 0.395 nan 8.250 nan 0.000 0.437 99 A N 1.479 124.357 122.820 0.096 0.000 1.948 99 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 99 A C 2.321 179.905 177.584 -0.002 0.000 1.177 99 A CA 2.083 54.153 52.037 0.056 0.000 0.636 99 A CB -0.800 18.249 19.000 0.082 0.000 0.815 99 A HN 0.375 nan 8.150 nan 0.000 0.449 100 A N -0.776 122.067 122.820 0.038 0.000 1.858 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 100 A C 2.224 179.912 177.584 0.174 0.000 1.190 100 A CA 2.318 54.438 52.037 0.140 0.000 0.617 100 A CB -0.604 18.664 19.000 0.446 0.000 0.827 100 A HN 0.649 nan 8.150 nan 0.000 0.443 101 M N 0.390 120.091 119.600 0.168 0.000 2.082 101 M HA -0.160 4.320 4.480 -0.000 0.000 0.258 101 M C 2.104 178.460 176.300 0.093 0.000 1.069 101 M CA 2.194 57.574 55.300 0.133 0.000 1.102 101 M CB -0.491 32.178 32.600 0.114 0.000 1.336 101 M HN 0.383 nan 8.290 nan 0.000 0.404 102 A N -0.251 122.613 122.820 0.073 0.000 1.902 102 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 102 A C 2.111 179.717 177.584 0.038 0.000 1.181 102 A CA 1.803 53.870 52.037 0.049 0.000 0.623 102 A CB -1.171 17.855 19.000 0.043 0.000 0.818 102 A HN 0.610 nan 8.150 nan 0.000 0.443 103 L N -0.035 121.205 121.223 0.029 0.000 2.017 103 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 103 L C 2.142 179.033 176.870 0.035 0.000 1.073 103 L CA 2.354 57.198 54.840 0.006 0.000 0.745 103 L CB -0.727 41.296 42.059 -0.060 0.000 0.894 103 L HN 0.366 nan 8.230 nan 0.000 0.432 104 E N -0.004 120.249 120.200 0.088 0.000 2.153 104 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 104 E C 2.196 178.831 176.600 0.059 0.000 0.988 104 E CA 1.029 57.481 56.400 0.088 0.000 0.811 104 E CB -0.186 29.592 29.700 0.129 0.000 0.746 104 E HN 0.571 nan 8.360 nan 0.000 0.466 105 K N 0.749 121.182 120.400 0.055 0.000 2.097 105 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 105 K C 2.211 178.830 176.600 0.032 0.000 1.050 105 K CA 0.796 57.110 56.287 0.044 0.000 0.938 105 K CB -0.001 32.524 32.500 0.042 0.000 0.718 105 K HN -0.055 nan 8.250 nan 0.000 0.442 106 K N 1.141 121.554 120.400 0.021 0.000 2.057 106 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 106 K C 2.092 178.694 176.600 0.003 0.000 1.049 106 K CA 0.969 57.262 56.287 0.011 0.000 0.931 106 K CB -0.011 32.490 32.500 0.002 0.000 0.714 106 K HN 0.053 nan 8.250 nan 0.000 0.440 107 L N 0.968 122.180 121.223 -0.018 0.000 1.994 107 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 107 L C 2.374 179.266 176.870 0.036 0.000 1.071 107 L CA 1.580 56.391 54.840 -0.050 0.000 0.745 107 L CB -0.608 41.359 42.059 -0.153 0.000 0.892 107 L HN 0.298 nan 8.230 nan 0.000 0.431 108 N N -0.400 118.334 118.700 0.057 0.000 2.104 108 N HA -0.276 4.464 4.740 -0.000 0.000 0.190 108 N C 1.852 177.399 175.510 0.062 0.000 1.024 108 N CA 1.474 54.572 53.050 0.080 0.000 0.853 108 N CB -0.043 38.486 38.487 0.070 0.000 1.008 108 N HN 0.163 nan 8.380 nan 0.000 0.424 109 Q N 0.162 119.988 119.800 0.044 0.000 2.020 109 Q HA 0.052 4.392 4.340 -0.000 0.000 0.202 109 Q C 1.943 177.967 176.000 0.041 0.000 0.982 109 Q CA 2.121 57.945 55.803 0.036 0.000 0.838 109 Q CB -0.887 27.866 28.738 0.026 0.000 0.899 109 Q HN 0.446 nan 8.270 nan 0.000 0.423 110 A N -0.082 122.763 122.820 0.041 0.000 1.978 110 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 110 A C 2.139 179.757 177.584 0.057 0.000 1.170 110 A CA 1.423 53.487 52.037 0.045 0.000 0.636 110 A CB -0.735 18.291 19.000 0.044 0.000 0.810 110 A HN 0.456 nan 8.150 nan 0.000 0.448 111 L N -0.976 120.290 121.223 0.073 0.000 2.056 111 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 111 L C 2.477 179.404 176.870 0.095 0.000 1.078 111 L CA 0.924 55.808 54.840 0.074 0.000 0.749 111 L CB -0.369 41.754 42.059 0.107 0.000 0.901 111 L HN 0.375 nan 8.230 nan 0.000 0.433 112 L N -0.754 120.519 121.223 0.083 0.000 2.156 112 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 112 L C 2.050 178.969 176.870 0.081 0.000 1.095 112 L CA 0.792 55.678 54.840 0.076 0.000 0.770 112 L CB -0.521 41.556 42.059 0.030 0.000 0.914 112 L HN 0.222 nan 8.230 nan 0.000 0.439 113 D N 0.022 120.459 120.400 0.060 0.000 2.144 113 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 113 D C 2.006 178.341 176.300 0.058 0.000 0.984 113 D CA 0.978 55.008 54.000 0.049 0.000 0.834 113 D CB -0.107 40.713 40.800 0.034 0.000 0.955 113 D HN 0.095 nan 8.370 nan 0.000 0.465 114 L N 0.312 121.572 121.223 0.062 0.000 2.056 114 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 114 L C 2.138 179.052 176.870 0.073 0.000 1.078 114 L CA 1.728 56.596 54.840 0.046 0.000 0.749 114 L CB -0.665 41.411 42.059 0.029 0.000 0.901 114 L HN 0.131 nan 8.230 nan 0.000 0.433 115 H N -0.121 118.961 119.070 0.019 0.000 2.387 115 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 115 H C 1.959 177.297 175.328 0.017 0.000 1.090 115 H CA 1.473 57.536 56.048 0.026 0.000 1.332 115 H CB 0.018 29.798 29.762 0.029 0.000 1.386 115 H HN 0.443 nan 8.280 nan 0.000 0.516 116 A N 1.277 124.235 122.820 0.229 0.000 1.865 116 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 116 A C 2.573 180.211 177.584 0.090 0.000 1.191 116 A CA 1.678 53.799 52.037 0.139 0.000 0.623 116 A CB -1.063 17.979 19.000 0.070 0.000 0.826 116 A HN 0.423 nan 8.150 nan 0.000 0.444 117 L N 0.300 121.554 121.223 0.052 0.000 2.127 117 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 117 L C 2.307 179.173 176.870 -0.006 0.000 1.089 117 L CA 2.288 57.135 54.840 0.012 0.000 0.757 117 L CB -1.184 40.870 42.059 -0.008 0.000 0.899 117 L HN 0.313 nan 8.230 nan 0.000 0.434 118 G N -1.497 107.298 108.800 -0.009 0.000 2.433 118 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 118 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 118 G C 1.559 176.449 174.900 -0.018 0.000 1.186 118 G CA 0.860 45.931 45.100 -0.048 0.000 0.779 118 G HN 0.483 nan 8.290 nan 0.000 0.543 119 S N 1.107 116.829 115.700 0.036 0.000 2.382 119 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 119 S C 2.717 177.340 174.600 0.037 0.000 1.027 119 S CA 1.154 59.392 58.200 0.064 0.000 0.991 119 S CB -0.324 62.958 63.200 0.137 0.000 0.823 119 S HN 0.593 nan 8.310 nan 0.000 0.469 120 A N 1.460 124.297 122.820 0.029 0.000 1.969 120 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 120 A C 1.901 179.485 177.584 -0.000 0.000 1.169 120 A CA 0.984 53.029 52.037 0.014 0.000 0.635 120 A CB -0.153 18.853 19.000 0.009 0.000 0.810 120 A HN 0.210 nan 8.150 nan 0.000 0.445 121 R N 0.016 120.508 120.500 -0.012 0.000 2.388 121 R HA 0.066 4.406 4.340 -0.000 0.000 0.247 121 R C 0.486 176.779 176.300 -0.011 0.000 0.931 121 R CA 0.923 57.009 56.100 -0.023 0.000 1.082 121 R CB -1.116 29.152 30.300 -0.053 0.000 1.135 121 R HN 0.780 nan 8.270 nan 0.000 0.525 122 T N -1.283 113.273 114.554 0.002 0.000 3.882 122 T HA -0.209 4.141 4.350 -0.000 0.000 0.366 122 T C -0.282 174.428 174.700 0.016 0.000 0.760 122 T CA 0.826 62.934 62.100 0.013 0.000 1.931 122 T CB -1.682 67.194 68.868 0.014 0.000 1.807 122 T HN 0.158 nan 8.240 nan 0.000 0.790 123 D N 1.879 122.285 120.400 0.009 0.000 2.493 123 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 123 D C -0.478 175.843 176.300 0.034 0.000 1.117 123 D CA -2.268 51.748 54.000 0.027 0.000 0.930 123 D CB 1.521 42.323 40.800 0.003 0.000 1.010 123 D HN 0.281 nan 8.370 nan 0.000 0.514 124 P HA -0.179 nan 4.420 nan 0.000 0.217 124 P C 1.440 178.779 177.300 0.065 0.000 1.150 124 P CA 0.844 63.974 63.100 0.049 0.000 0.832 124 P CB 0.299 32.035 31.700 0.061 0.000 0.787 125 H N 0.333 119.429 119.070 0.043 0.000 2.321 125 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 125 H C 1.977 177.366 175.328 0.102 0.000 1.087 125 H CA 1.317 57.406 56.048 0.070 0.000 1.319 125 H CB -0.458 29.338 29.762 0.056 0.000 1.379 125 H HN -0.053 nan 8.280 nan 0.000 0.501 126 L N 0.818 122.111 121.223 0.116 0.000 2.012 126 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 126 L C 2.776 179.650 176.870 0.007 0.000 1.073 126 L CA 1.692 56.586 54.840 0.090 0.000 0.748 126 L CB -1.127 40.965 42.059 0.056 0.000 0.891 126 L HN 0.347 nan 8.230 nan 0.000 0.431 127 C N -0.255 118.960 119.300 -0.142 0.000 2.436 127 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 127 C C 2.531 177.450 174.990 -0.119 0.000 1.241 127 C CA 0.944 59.738 59.018 -0.372 0.000 1.721 127 C CB -1.164 26.327 27.740 -0.415 0.000 2.043 127 C HN 0.736 nan 8.230 nan 0.000 0.472 128 D N -0.171 120.199 120.400 -0.051 0.000 2.149 128 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 128 D C 1.836 178.127 176.300 -0.015 0.000 0.990 128 D CA 1.288 55.270 54.000 -0.029 0.000 0.839 128 D CB -0.368 40.405 40.800 -0.044 0.000 0.948 128 D HN 0.543 nan 8.370 nan 0.000 0.460 129 F N 0.439 120.296 119.950 -0.155 0.000 2.051 129 F HA -0.120 4.407 4.527 -0.000 0.000 0.296 129 F C 2.034 177.911 175.800 0.127 0.000 1.122 129 F CA 1.355 59.342 58.000 -0.020 0.000 1.201 129 F CB -0.207 38.767 39.000 -0.042 0.000 0.978 129 F HN -0.025 nan 8.300 nan 0.000 0.472 130 L N 0.178 121.438 121.223 0.061 0.000 2.083 130 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 130 L C 2.350 179.267 176.870 0.079 0.000 1.083 130 L CA 1.654 56.539 54.840 0.074 0.000 0.752 130 L CB -0.749 41.377 42.059 0.111 0.000 0.899 130 L HN 0.221 nan 8.230 nan 0.000 0.433 131 E N -0.564 119.667 120.200 0.052 0.000 2.051 131 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 131 E C 2.111 178.654 176.600 -0.096 0.000 0.991 131 E CA 1.820 58.241 56.400 0.034 0.000 0.799 131 E CB -0.046 29.690 29.700 0.060 0.000 0.748 131 E HN 0.427 nan 8.360 nan 0.000 0.449 132 T N -0.194 114.218 114.554 -0.236 0.000 2.904 132 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 132 T C 1.196 175.464 174.700 -0.721 0.000 1.059 132 T CA 0.988 62.795 62.100 -0.488 0.000 1.137 132 T CB -0.042 68.432 68.868 -0.656 0.000 0.879 132 T HN 0.252 nan 8.240 nan 0.000 0.467 133 H N -1.667 117.224 119.070 -0.298 0.000 3.046 133 H HA 0.347 4.903 4.556 -0.000 0.000 0.262 133 H C 0.919 175.830 175.328 -0.696 0.000 1.044 133 H CA 0.083 55.816 56.048 -0.523 0.000 1.209 133 H CB 0.480 29.781 29.762 -0.768 0.000 1.507 133 H HN 0.374 nan 8.280 nan 0.000 0.507 134 F N -0.074 119.795 119.950 -0.136 0.000 2.495 134 F HA 0.137 4.664 4.527 -0.000 0.000 0.272 134 F C 2.265 178.063 175.800 -0.003 0.000 0.919 134 F CA -0.086 57.885 58.000 -0.049 0.000 1.178 134 F CB -0.205 38.775 39.000 -0.033 0.000 1.030 134 F HN -0.148 nan 8.300 nan 0.000 0.777 135 L N 0.529 121.866 121.223 0.189 0.000 1.978 135 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 135 L C 2.066 178.973 176.870 0.061 0.000 1.075 135 L CA 2.183 57.092 54.840 0.116 0.000 0.767 135 L CB -0.711 41.401 42.059 0.088 0.000 0.890 135 L HN 0.181 nan 8.230 nan 0.000 0.434 136 D N -0.576 119.835 120.400 0.018 0.000 2.218 136 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 136 D C 2.100 178.399 176.300 -0.003 0.000 0.976 136 D CA 0.842 54.840 54.000 -0.004 0.000 0.853 136 D CB 0.139 40.920 40.800 -0.031 0.000 0.939 136 D HN 0.207 nan 8.370 nan 0.000 0.481 137 E N 0.281 120.476 120.200 -0.007 0.000 2.107 137 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 137 E C 1.990 178.609 176.600 0.033 0.000 0.982 137 E CA 0.622 57.015 56.400 -0.013 0.000 0.809 137 E CB -0.103 29.559 29.700 -0.064 0.000 0.756 137 E HN 0.425 nan 8.360 nan 0.000 0.459 138 E N 0.568 120.816 120.200 0.080 0.000 2.072 138 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 138 E C 2.346 178.986 176.600 0.065 0.000 0.982 138 E CA 0.365 56.825 56.400 0.099 0.000 0.803 138 E CB -0.198 29.586 29.700 0.139 0.000 0.755 138 E HN 0.048 nan 8.360 nan 0.000 0.453 139 V N 1.946 121.889 119.914 0.049 0.000 2.255 139 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 139 V C 2.321 178.428 176.094 0.022 0.000 1.051 139 V CA 1.905 64.224 62.300 0.031 0.000 1.018 139 V CB -0.393 31.441 31.823 0.018 0.000 0.641 139 V HN 0.241 nan 8.190 nan 0.000 0.445 140 K N -0.534 119.874 120.400 0.014 0.000 2.103 140 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 140 K C 2.091 178.701 176.600 0.017 0.000 1.048 140 K CA 1.547 57.837 56.287 0.005 0.000 0.930 140 K CB -0.401 32.096 32.500 -0.007 0.000 0.716 140 K HN 0.294 nan 8.250 nan 0.000 0.444 141 L N 1.472 122.715 121.223 0.032 0.000 2.044 141 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 141 L C 1.991 178.908 176.870 0.078 0.000 1.075 141 L CA 1.390 56.264 54.840 0.056 0.000 0.747 141 L CB -0.215 41.874 42.059 0.051 0.000 0.903 141 L HN 0.090 nan 8.230 nan 0.000 0.435 142 I N -0.375 120.236 120.570 0.068 0.000 2.208 142 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 142 I C 2.485 178.630 176.117 0.046 0.000 1.097 142 I CA 1.364 62.705 61.300 0.069 0.000 1.363 142 I CB -0.442 37.593 38.000 0.058 0.000 1.051 142 I HN 0.268 nan 8.210 nan 0.000 0.413 143 K N 1.849 122.263 120.400 0.023 0.000 2.002 143 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 143 K C 2.040 178.623 176.600 -0.027 0.000 1.048 143 K CA 1.752 58.037 56.287 -0.004 0.000 0.930 143 K CB -0.375 32.117 32.500 -0.013 0.000 0.714 143 K HN 0.073 nan 8.250 nan 0.000 0.438 144 K N -0.289 120.099 120.400 -0.020 0.000 2.113 144 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 144 K C 2.138 178.697 176.600 -0.069 0.000 1.047 144 K CA 1.921 58.167 56.287 -0.068 0.000 0.928 144 K CB -0.114 32.400 32.500 0.024 0.000 0.716 144 K HN 0.208 nan 8.250 nan 0.000 0.446 145 M N -0.699 118.951 119.600 0.082 0.000 2.175 145 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 145 M C 2.235 178.578 176.300 0.071 0.000 1.063 145 M CA 1.585 56.977 55.300 0.154 0.000 1.119 145 M CB -0.332 32.384 32.600 0.193 0.000 1.377 145 M HN 0.353 nan 8.290 nan 0.000 0.415 146 G N 0.611 109.426 108.800 0.025 0.000 2.446 146 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 146 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 146 G C 0.805 175.684 174.900 -0.034 0.000 1.168 146 G CA 1.505 46.608 45.100 0.005 0.000 0.771 146 G HN 0.373 nan 8.290 nan 0.000 0.551 147 D N -0.114 120.222 120.400 -0.106 0.000 2.133 147 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 147 D C 2.271 178.474 176.300 -0.162 0.000 0.997 147 D CA 1.042 54.945 54.000 -0.163 0.000 0.840 147 D CB -0.285 40.359 40.800 -0.260 0.000 0.947 147 D HN 0.311 nan 8.370 nan 0.000 0.452 148 H N 0.030 119.051 119.070 -0.081 0.000 2.293 148 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 148 H C 2.440 177.730 175.328 -0.063 0.000 1.082 148 H CA 0.716 56.692 56.048 -0.120 0.000 1.308 148 H CB -0.700 28.928 29.762 -0.223 0.000 1.375 148 H HN 0.174 nan 8.280 nan 0.000 0.495 149 L N 0.097 121.377 121.223 0.096 0.000 2.043 149 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 149 L C 2.586 179.503 176.870 0.078 0.000 1.075 149 L CA 1.657 56.547 54.840 0.084 0.000 0.752 149 L CB -0.499 41.606 42.059 0.077 0.000 0.891 149 L HN 0.272 nan 8.230 nan 0.000 0.432 150 T N -0.790 113.787 114.554 0.038 0.000 2.708 150 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 150 T C 1.676 176.407 174.700 0.052 0.000 1.037 150 T CA 1.327 63.442 62.100 0.026 0.000 1.146 150 T CB -0.220 68.639 68.868 -0.015 0.000 0.865 150 T HN 0.367 nan 8.240 nan 0.000 0.435 151 N N 0.983 119.703 118.700 0.033 0.000 2.309 151 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 151 N C 1.893 177.434 175.510 0.052 0.000 1.018 151 N CA 0.735 53.805 53.050 0.034 0.000 0.876 151 N CB -0.169 38.327 38.487 0.015 0.000 0.972 151 N HN 0.357 nan 8.380 nan 0.000 0.434 152 L N 0.370 121.631 121.223 0.065 0.000 2.027 152 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 152 L C 2.602 179.517 176.870 0.074 0.000 1.074 152 L CA 1.068 55.941 54.840 0.056 0.000 0.745 152 L CB -0.758 41.335 42.059 0.058 0.000 0.898 152 L HN 0.294 nan 8.230 nan 0.000 0.433 153 H N 1.068 120.150 119.070 0.020 0.000 2.353 153 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 153 H C 2.326 177.663 175.328 0.014 0.000 1.090 153 H CA 1.856 57.916 56.048 0.020 0.000 1.327 153 H CB 0.040 29.814 29.762 0.020 0.000 1.383 153 H HN 0.194 nan 8.280 nan 0.000 0.508 154 R N 0.703 121.332 120.500 0.214 0.000 2.159 154 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 154 R C 1.667 178.002 176.300 0.057 0.000 1.131 154 R CA 0.978 57.160 56.100 0.138 0.000 0.982 154 R CB -0.243 30.106 30.300 0.082 0.000 0.868 154 R HN 0.327 nan 8.270 nan 0.000 0.453 155 L N 0.530 121.770 121.223 0.028 0.000 2.682 155 L HA 0.127 4.466 4.340 -0.000 0.000 0.240 155 L C 1.723 178.580 176.870 -0.022 0.000 1.178 155 L CA -0.024 54.818 54.840 0.003 0.000 0.970 155 L CB 0.019 42.080 42.059 0.004 0.000 1.179 155 L HN 0.354 nan 8.230 nan 0.000 0.435 156 G N 0.115 108.885 108.800 -0.050 0.000 2.654 156 G HA2 0.088 4.048 3.960 -0.000 0.000 0.215 156 G HA3 0.088 4.048 3.960 -0.000 0.000 0.215 156 G C 1.080 175.958 174.900 -0.037 0.000 1.310 156 G CA 0.716 45.769 45.100 -0.079 0.000 0.866 156 G HN 0.401 nan 8.290 nan 0.000 0.558 157 G N 0.952 109.739 108.800 -0.023 0.000 2.756 157 G HA2 0.476 4.436 3.960 -0.000 0.000 0.203 157 G HA3 0.476 4.436 3.960 -0.000 0.000 0.203 157 G C -1.205 173.697 174.900 0.003 0.000 2.015 157 G CA 0.419 45.515 45.100 -0.006 0.000 0.835 157 G HN 0.549 nan 8.290 nan 0.000 0.648 158 P HA 0.383 nan 4.420 nan 0.000 0.277 158 P C -0.449 176.861 177.300 0.016 0.000 1.271 158 P CA -0.086 63.021 63.100 0.012 0.000 0.795 158 P CB 1.127 32.836 31.700 0.013 0.000 1.101 159 E N 0.000 120.208 120.200 0.013 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.408 56.400 0.014 0.000 0.976 159 E CB 0.000 29.713 29.700 0.021 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440