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 3ix4_1_F DATA FIRST_RESID 3 DATA SEQUENCE LVDGFLELER SSGKLEWSAI LQKMASDLGF SKILFGLLPK DSQDYENAFI DATA SEQUENCE VGNYPAAWRE HYDRAGYARV DPTVSHCTQS VLPIFWEPSI YQTRKQHEFF DATA SEQUENCE EEASAAGLVY GLTMPLHGAR GELGALSLSV EAENRAEANR FMESVLPTLW DATA SEQUENCE MLKDYALQSG AGLAFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.762 176.870 -0.180 0.000 1.165 3 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 3 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 4 V N 0.871 120.688 119.914 -0.162 0.000 2.626 4 V HA -0.217 3.901 4.120 -0.003 0.000 0.252 4 V C 2.088 178.154 176.094 -0.047 0.000 1.067 4 V CA 2.100 64.307 62.300 -0.155 0.000 1.081 4 V CB -0.797 30.997 31.823 -0.048 0.000 0.686 4 V HN 0.674 nan 8.190 nan 0.000 0.468 5 D N 1.058 121.432 120.400 -0.044 0.000 2.170 5 D HA -0.064 4.574 4.640 -0.003 0.000 0.193 5 D C 0.932 177.199 176.300 -0.055 0.000 1.004 5 D CA 1.779 55.757 54.000 -0.036 0.000 0.860 5 D CB -0.092 40.689 40.800 -0.031 0.000 0.931 5 D HN 0.512 nan 8.370 nan 0.000 0.448 6 G N -2.428 106.332 108.800 -0.067 0.000 2.455 6 G HA2 0.301 4.259 3.960 -0.003 0.000 0.298 6 G HA3 0.301 4.259 3.960 -0.003 0.000 0.298 6 G C -0.176 174.685 174.900 -0.067 0.000 1.349 6 G CA -0.222 44.827 45.100 -0.084 0.000 1.220 6 G HN 0.059 nan 8.290 nan 0.000 0.598 7 F N 1.807 121.611 119.950 -0.242 0.000 2.326 7 F HA -0.433 4.092 4.527 -0.003 0.000 0.234 7 F C 2.329 178.080 175.800 -0.081 0.000 1.215 7 F CA 2.928 60.815 58.000 -0.189 0.000 1.774 7 F CB -0.728 38.016 39.000 -0.426 0.000 0.668 7 F HN 0.390 nan 8.300 nan 0.000 0.407 8 L N -0.413 120.629 121.223 -0.302 0.000 2.127 8 L HA -0.198 4.140 4.340 -0.003 0.000 0.211 8 L C 2.434 179.160 176.870 -0.240 0.000 1.089 8 L CA 1.642 56.267 54.840 -0.359 0.000 0.757 8 L CB -0.705 41.269 42.059 -0.142 0.000 0.899 8 L HN 0.369 nan 8.230 nan 0.000 0.434 9 E N 0.284 120.386 120.200 -0.164 0.000 2.072 9 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 9 E C 2.342 178.871 176.600 -0.119 0.000 0.985 9 E CA 1.097 57.425 56.400 -0.120 0.000 0.801 9 E CB -0.088 29.553 29.700 -0.099 0.000 0.750 9 E HN 0.479 nan 8.360 nan 0.000 0.452 10 L N 0.579 121.710 121.223 -0.154 0.000 1.976 10 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 10 L C 2.642 179.563 176.870 0.086 0.000 1.071 10 L CA 1.364 56.153 54.840 -0.086 0.000 0.746 10 L CB -0.413 41.561 42.059 -0.142 0.000 0.890 10 L HN 0.067 nan 8.230 nan 0.000 0.432 11 E N 0.584 120.690 120.200 -0.157 0.000 2.118 11 E HA -0.218 4.130 4.350 -0.003 0.000 0.195 11 E C 1.858 178.387 176.600 -0.118 0.000 0.992 11 E CA 1.404 57.687 56.400 -0.196 0.000 0.804 11 E CB 0.075 29.393 29.700 -0.638 0.000 0.741 11 E HN 0.143 nan 8.360 nan 0.000 0.458 12 R N 0.133 120.552 120.500 -0.135 0.000 2.359 12 R HA 0.215 4.554 4.340 -0.003 0.000 0.231 12 R C 0.161 176.444 176.300 -0.028 0.000 0.913 12 R CA 0.438 56.490 56.100 -0.079 0.000 1.075 12 R CB 0.149 30.393 30.300 -0.094 0.000 1.087 12 R HN 0.131 nan 8.270 nan 0.000 0.515 13 S N -0.814 114.896 115.700 0.017 0.000 2.593 13 S HA 0.032 4.501 4.470 -0.003 0.000 0.269 13 S C 1.403 176.030 174.600 0.045 0.000 1.334 13 S CA -0.104 58.128 58.200 0.053 0.000 1.015 13 S CB 1.620 64.901 63.200 0.134 0.000 0.912 13 S HN 0.265 nan 8.310 nan 0.000 0.541 14 S N 1.907 117.630 115.700 0.038 0.000 2.414 14 S HA 0.399 4.867 4.470 -0.003 0.000 0.227 14 S C 0.987 175.600 174.600 0.021 0.000 1.022 14 S CA 0.283 58.496 58.200 0.021 0.000 0.958 14 S CB -0.801 62.408 63.200 0.017 0.000 0.797 14 S HN 1.500 nan 8.310 nan 0.000 0.493 15 G N 0.142 108.970 108.800 0.048 0.000 2.490 15 G HA2 0.386 4.345 3.960 -0.003 0.000 0.308 15 G HA3 0.386 4.345 3.960 -0.003 0.000 0.308 15 G C -0.123 174.836 174.900 0.097 0.000 1.286 15 G CA -0.234 44.890 45.100 0.040 0.000 0.825 15 G HN 0.042 nan 8.290 nan 0.000 0.479 16 K N -0.839 119.614 120.400 0.088 0.000 2.026 16 K HA -0.009 4.310 4.320 -0.003 0.000 0.208 16 K C 2.299 178.997 176.600 0.164 0.000 1.048 16 K CA 1.280 57.654 56.287 0.146 0.000 0.929 16 K CB -0.220 32.346 32.500 0.110 0.000 0.713 16 K HN 0.311 nan 8.250 nan 0.000 0.439 17 L N 1.670 122.952 121.223 0.098 0.000 2.012 17 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 17 L C 2.126 179.047 176.870 0.085 0.000 1.073 17 L CA 2.037 56.922 54.840 0.076 0.000 0.748 17 L CB -0.765 41.322 42.059 0.047 0.000 0.891 17 L HN 0.400 nan 8.230 nan 0.000 0.431 18 E N -1.289 118.966 120.200 0.092 0.000 2.072 18 E HA -0.285 4.063 4.350 -0.003 0.000 0.191 18 E C 2.069 178.726 176.600 0.095 0.000 0.985 18 E CA 1.430 57.874 56.400 0.074 0.000 0.801 18 E CB -0.390 29.346 29.700 0.061 0.000 0.750 18 E HN 0.576 nan 8.360 nan 0.000 0.452 19 W N 1.288 122.570 121.300 -0.030 0.000 2.335 19 W HA -0.214 4.446 4.660 -0.001 0.000 0.311 19 W C 2.476 178.964 176.519 -0.051 0.000 1.213 19 W CA 2.117 59.435 57.345 -0.046 0.000 1.274 19 W CB -0.347 29.088 29.460 -0.041 0.000 1.148 19 W HN 0.002 nan 8.180 nan 0.000 0.498 20 S N 0.463 116.300 115.700 0.229 0.000 2.353 20 S HA -0.271 4.197 4.470 -0.003 0.000 0.222 20 S C 2.012 176.581 174.600 -0.052 0.000 1.035 20 S CA 1.789 60.034 58.200 0.075 0.000 1.025 20 S CB -1.262 62.004 63.200 0.110 0.000 0.902 20 S HN 0.417 nan 8.310 nan 0.000 0.440 21 A N 1.390 124.197 122.820 -0.022 0.000 1.883 21 A HA -0.109 4.210 4.320 -0.003 0.000 0.217 21 A C 2.124 179.657 177.584 -0.086 0.000 1.186 21 A CA 1.521 53.536 52.037 -0.037 0.000 0.624 21 A CB -0.827 18.166 19.000 -0.012 0.000 0.822 21 A HN 0.482 nan 8.150 nan 0.000 0.444 22 I N -1.067 119.421 120.570 -0.138 0.000 2.179 22 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 22 I C 2.437 178.410 176.117 -0.239 0.000 1.088 22 I CA 1.354 62.545 61.300 -0.182 0.000 1.357 22 I CB -0.290 37.576 38.000 -0.222 0.000 1.051 22 I HN 0.390 nan 8.210 nan 0.000 0.409 23 L N 0.442 121.428 121.223 -0.395 0.000 2.046 23 L HA -0.235 4.104 4.340 -0.003 0.000 0.208 23 L C 2.520 179.278 176.870 -0.188 0.000 1.077 23 L CA 1.837 56.434 54.840 -0.405 0.000 0.747 23 L CB -0.590 41.035 42.059 -0.725 0.000 0.896 23 L HN 0.230 nan 8.230 nan 0.000 0.432 24 Q N -0.684 119.038 119.800 -0.130 0.000 2.084 24 Q HA -0.264 4.074 4.340 -0.003 0.000 0.202 24 Q C 2.265 178.262 176.000 -0.005 0.000 0.978 24 Q CA 1.866 57.649 55.803 -0.034 0.000 0.844 24 Q CB -0.215 28.518 28.738 -0.008 0.000 0.898 24 Q HN 0.477 nan 8.270 nan 0.000 0.426 25 K N 0.509 120.891 120.400 -0.029 0.000 2.097 25 K HA -0.096 4.223 4.320 -0.003 0.000 0.205 25 K C 2.041 178.643 176.600 0.004 0.000 1.050 25 K CA 0.917 57.199 56.287 -0.009 0.000 0.938 25 K CB 0.053 32.538 32.500 -0.024 0.000 0.718 25 K HN 0.175 nan 8.250 nan 0.000 0.442 26 M N 0.116 119.702 119.600 -0.023 0.000 2.086 26 M HA -0.167 4.311 4.480 -0.003 0.000 0.261 26 M C 2.333 178.676 176.300 0.072 0.000 1.067 26 M CA 1.782 57.084 55.300 0.003 0.000 1.116 26 M CB -0.266 32.309 32.600 -0.041 0.000 1.348 26 M HN 0.233 nan 8.290 nan 0.000 0.407 27 A N -0.251 122.617 122.820 0.080 0.000 1.873 27 A HA -0.135 4.183 4.320 -0.003 0.000 0.215 27 A C 2.270 180.008 177.584 0.256 0.000 1.186 27 A CA 2.122 54.273 52.037 0.190 0.000 0.616 27 A CB -0.812 18.262 19.000 0.124 0.000 0.823 27 A HN 0.465 nan 8.150 nan 0.000 0.442 28 S N 0.429 116.220 115.700 0.151 0.000 2.356 28 S HA -0.153 4.315 4.470 -0.003 0.000 0.223 28 S C 1.591 176.246 174.600 0.091 0.000 1.032 28 S CA 1.388 59.658 58.200 0.116 0.000 1.005 28 S CB -0.485 62.757 63.200 0.070 0.000 0.867 28 S HN 0.586 nan 8.310 nan 0.000 0.449 29 D N 1.179 121.627 120.400 0.080 0.000 2.149 29 D HA -0.053 4.585 4.640 -0.003 0.000 0.198 29 D C 1.728 178.085 176.300 0.095 0.000 0.990 29 D CA 0.565 54.605 54.000 0.066 0.000 0.839 29 D CB -0.357 40.472 40.800 0.049 0.000 0.948 29 D HN 0.185 nan 8.370 nan 0.000 0.460 30 L N -0.780 120.536 121.223 0.155 0.000 2.291 30 L HA 0.138 4.476 4.340 -0.003 0.000 0.214 30 L C 1.550 178.562 176.870 0.236 0.000 1.120 30 L CA 1.547 56.511 54.840 0.206 0.000 0.799 30 L CB 0.049 42.289 42.059 0.302 0.000 0.925 30 L HN 0.239 nan 8.230 nan 0.000 0.446 31 G N -3.088 105.794 108.800 0.135 0.000 2.227 31 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.168 31 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.168 31 G C 0.205 174.893 174.900 -0.352 0.000 1.006 31 G CA -0.256 44.766 45.100 -0.131 0.000 0.684 31 G HN 0.154 nan 8.290 nan 0.000 0.489 32 F N 0.938 120.954 119.950 0.110 0.000 2.370 32 F HA 0.680 5.206 4.527 -0.003 0.000 0.324 32 F C 1.605 177.428 175.800 0.038 0.000 1.116 32 F CA 0.504 58.553 58.000 0.081 0.000 1.123 32 F CB 1.824 40.907 39.000 0.138 0.000 1.238 32 F HN 0.037 nan 8.300 nan 0.000 0.536 33 S N 0.235 116.087 115.700 0.253 0.000 2.431 33 S HA 0.196 4.664 4.470 -0.003 0.000 0.210 33 S C 0.329 175.043 174.600 0.190 0.000 1.013 33 S CA 0.362 58.656 58.200 0.156 0.000 0.920 33 S CB 0.138 63.403 63.200 0.109 0.000 0.882 33 S HN 0.312 nan 8.310 nan 0.000 0.567 34 K N 1.348 121.893 120.400 0.241 0.000 2.203 34 K HA 0.539 4.857 4.320 -0.003 0.000 0.251 34 K C -0.840 175.995 176.600 0.392 0.000 0.944 34 K CA -0.513 55.958 56.287 0.307 0.000 0.829 34 K CB 1.709 34.379 32.500 0.283 0.000 1.125 34 K HN 0.513 nan 8.250 nan 0.000 0.430 35 I N 2.086 122.875 120.570 0.365 0.000 2.686 35 I HA 0.452 4.620 4.170 -0.003 0.000 0.295 35 I C -1.817 174.269 176.117 -0.052 0.000 1.114 35 I CA -1.179 60.236 61.300 0.191 0.000 1.038 35 I CB 1.874 39.931 38.000 0.094 0.000 1.238 35 I HN 0.552 nan 8.210 nan 0.000 0.420 36 L N 7.548 128.624 121.223 -0.245 0.000 2.439 36 L HA 0.525 4.863 4.340 -0.003 0.000 0.270 36 L C -1.953 174.877 176.870 -0.066 0.000 0.972 36 L CA -0.515 54.088 54.840 -0.395 0.000 0.836 36 L CB 1.848 43.293 42.059 -1.023 0.000 1.255 36 L HN 0.641 nan 8.230 nan 0.000 0.404 37 F N 4.505 124.406 119.950 -0.082 0.000 2.411 37 F HA 0.795 5.320 4.527 -0.004 0.000 0.352 37 F C 0.196 176.018 175.800 0.036 0.000 1.123 37 F CA -0.313 57.713 58.000 0.043 0.000 1.044 37 F CB 1.450 40.576 39.000 0.210 0.000 1.135 37 F HN 0.435 nan 8.300 nan 0.000 0.461 38 G N 6.378 114.965 108.800 -0.356 0.000 2.495 38 G HA2 0.647 4.605 3.960 -0.003 0.000 0.318 38 G HA3 0.647 4.605 3.960 -0.003 0.000 0.318 38 G C -2.471 172.247 174.900 -0.304 0.000 1.257 38 G CA -0.703 44.283 45.100 -0.191 0.000 0.962 38 G HN 0.668 nan 8.290 nan 0.000 0.483 39 L N 1.211 122.428 121.223 -0.009 0.000 2.493 39 L HA 0.682 5.020 4.340 -0.003 0.000 0.265 39 L C -1.051 175.949 176.870 0.218 0.000 0.954 39 L CA -0.514 54.353 54.840 0.047 0.000 0.844 39 L CB 2.067 44.182 42.059 0.093 0.000 1.302 39 L HN 0.488 nan 8.230 nan 0.000 0.405 40 L N 5.554 126.886 121.223 0.181 0.000 2.333 40 L HA 0.733 5.071 4.340 -0.003 0.000 0.269 40 L C -2.203 174.709 176.870 0.069 0.000 1.010 40 L CA -1.774 53.161 54.840 0.158 0.000 0.818 40 L CB 2.322 44.346 42.059 -0.059 0.000 1.306 40 L HN 0.454 nan 8.230 nan 0.000 0.430 41 P HA 0.058 nan 4.420 nan 0.000 0.274 41 P C -1.041 176.072 177.300 -0.312 0.000 1.256 41 P CA -0.655 62.056 63.100 -0.648 0.000 0.795 41 P CB 0.631 31.872 31.700 -0.764 0.000 1.038 42 K N 0.926 121.152 120.400 -0.291 0.000 2.550 42 K HA -0.144 4.174 4.320 -0.003 0.000 0.280 42 K C 0.161 176.678 176.600 -0.138 0.000 0.987 42 K CA 0.945 57.133 56.287 -0.165 0.000 1.048 42 K CB -0.378 32.035 32.500 -0.144 0.000 0.879 42 K HN 0.440 nan 8.250 nan 0.000 0.491 43 D N 0.233 120.574 120.400 -0.098 0.000 2.653 43 D HA -0.180 4.458 4.640 -0.003 0.000 0.184 43 D C -0.264 175.979 176.300 -0.096 0.000 0.993 43 D CA 1.305 55.255 54.000 -0.083 0.000 1.027 43 D CB -0.943 39.812 40.800 -0.076 0.000 1.089 43 D HN 0.487 nan 8.370 nan 0.000 0.447 44 S N 0.130 115.754 115.700 -0.126 0.000 2.565 44 S HA 0.256 4.724 4.470 -0.003 0.000 0.274 44 S C 0.717 175.187 174.600 -0.217 0.000 1.309 44 S CA 0.058 58.169 58.200 -0.148 0.000 1.043 44 S CB 1.704 64.816 63.200 -0.147 0.000 0.939 44 S HN 0.270 nan 8.310 nan 0.000 0.504 45 Q N 2.686 122.346 119.800 -0.233 0.000 2.149 45 Q HA 0.132 4.470 4.340 -0.003 0.000 0.221 45 Q C -0.715 175.028 176.000 -0.429 0.000 0.807 45 Q CA -0.142 55.456 55.803 -0.342 0.000 1.000 45 Q CB 0.294 28.965 28.738 -0.111 0.000 1.157 45 Q HN 0.672 nan 8.270 nan 0.000 0.487 46 D N 0.475 120.687 120.400 -0.314 0.000 2.713 46 D HA 0.037 4.675 4.640 -0.003 0.000 0.229 46 D C 0.250 176.470 176.300 -0.133 0.000 1.136 46 D CA -0.236 53.673 54.000 -0.152 0.000 1.010 46 D CB -0.420 40.335 40.800 -0.075 0.000 1.084 46 D HN 0.237 nan 8.370 nan 0.000 0.495 47 Y N 0.593 120.913 120.300 0.033 0.000 2.256 47 Y HA -0.182 4.367 4.550 -0.002 0.000 0.288 47 Y C 1.987 177.917 175.900 0.050 0.000 1.155 47 Y CA 0.899 59.028 58.100 0.048 0.000 1.203 47 Y CB 0.002 38.508 38.460 0.077 0.000 0.980 47 Y HN 0.252 nan 8.280 nan 0.000 0.530 48 E N -0.356 119.951 120.200 0.178 0.000 2.338 48 E HA -0.105 4.244 4.350 -0.003 0.000 0.197 48 E C 0.544 177.185 176.600 0.068 0.000 1.007 48 E CA 0.801 57.267 56.400 0.109 0.000 0.849 48 E CB -0.118 29.626 29.700 0.074 0.000 0.774 48 E HN 0.380 nan 8.360 nan 0.000 0.506 49 N N -0.057 118.678 118.700 0.057 0.000 2.416 49 N HA 0.231 4.970 4.740 -0.003 0.000 0.267 49 N C -0.743 174.807 175.510 0.066 0.000 1.294 49 N CA 0.022 53.101 53.050 0.048 0.000 0.891 49 N CB 0.983 39.492 38.487 0.037 0.000 1.238 49 N HN 0.018 nan 8.380 nan 0.000 0.508 50 A N 0.499 123.363 122.820 0.073 0.000 2.406 50 A HA 0.251 4.569 4.320 -0.003 0.000 0.243 50 A C -0.147 177.514 177.584 0.129 0.000 1.082 50 A CA -0.329 51.770 52.037 0.104 0.000 0.786 50 A CB 0.091 19.147 19.000 0.094 0.000 1.029 50 A HN 0.324 nan 8.150 nan 0.000 0.495 51 F N 1.634 121.596 119.950 0.021 0.000 2.502 51 F HA 0.499 5.024 4.527 -0.003 0.000 0.371 51 F C -0.359 175.461 175.800 0.035 0.000 1.083 51 F CA 0.007 57.999 58.000 -0.013 0.000 1.174 51 F CB -0.046 38.882 39.000 -0.119 0.000 1.096 51 F HN 0.322 nan 8.300 nan 0.000 0.545 52 I N 6.738 127.058 120.570 -0.416 0.000 2.498 52 I HA 0.435 4.603 4.170 -0.003 0.000 0.290 52 I C -1.101 174.808 176.117 -0.347 0.000 1.032 52 I CA -0.898 60.249 61.300 -0.256 0.000 1.073 52 I CB 2.002 39.918 38.000 -0.140 0.000 1.251 52 I HN 0.259 nan 8.210 nan 0.000 0.426 53 V N 4.714 124.569 119.914 -0.100 0.000 2.735 53 V HA 1.000 5.118 4.120 -0.003 0.000 0.310 53 V C 0.249 176.365 176.094 0.036 0.000 1.061 53 V CA -0.122 62.173 62.300 -0.008 0.000 0.913 53 V CB 1.605 33.559 31.823 0.218 0.000 1.005 53 V HN 1.052 nan 8.190 nan 0.000 0.428 54 G N 3.661 112.473 108.800 0.019 0.000 2.340 54 G HA2 0.077 4.035 3.960 -0.003 0.000 0.282 54 G HA3 0.077 4.035 3.960 -0.003 0.000 0.282 54 G C -0.705 174.235 174.900 0.066 0.000 1.312 54 G CA -0.029 45.089 45.100 0.029 0.000 0.942 54 G HN 0.994 nan 8.290 nan 0.000 0.495 55 N N -0.877 117.903 118.700 0.134 0.000 2.299 55 N HA 0.162 4.900 4.740 -0.003 0.000 0.246 55 N C -0.231 175.460 175.510 0.301 0.000 1.254 55 N CA -0.507 52.649 53.050 0.176 0.000 0.879 55 N CB -0.062 38.508 38.487 0.138 0.000 1.214 55 N HN 0.645 nan 8.380 nan 0.000 0.510 56 Y N 1.435 121.814 120.300 0.130 0.000 2.702 56 Y HA 0.073 4.621 4.550 -0.003 0.000 0.336 56 Y C -1.442 174.559 175.900 0.169 0.000 1.235 56 Y CA -1.535 56.672 58.100 0.178 0.000 1.492 56 Y CB 0.368 38.976 38.460 0.247 0.000 1.308 56 Y HN -0.008 nan 8.280 nan 0.000 0.589 57 P HA -0.075 nan 4.420 nan 0.000 0.262 57 P C -0.144 177.312 177.300 0.259 0.000 1.182 57 P CA 0.428 63.659 63.100 0.219 0.000 0.761 57 P CB 0.892 32.694 31.700 0.170 0.000 0.795 58 A N 4.646 127.573 122.820 0.179 0.000 1.917 58 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 58 A C 2.136 179.813 177.584 0.155 0.000 1.182 58 A CA 2.253 54.377 52.037 0.145 0.000 0.633 58 A CB -1.513 17.545 19.000 0.096 0.000 0.819 58 A HN 0.552 nan 8.150 nan 0.000 0.448 59 A N -1.508 121.411 122.820 0.166 0.000 1.972 59 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 59 A C 2.093 179.839 177.584 0.269 0.000 1.169 59 A CA 1.297 53.436 52.037 0.170 0.000 0.635 59 A CB -0.842 18.241 19.000 0.138 0.000 0.810 59 A HN 0.891 nan 8.150 nan 0.000 0.446 60 W N 0.773 122.155 121.300 0.137 0.000 2.379 60 W HA -0.164 4.494 4.660 -0.002 0.000 0.307 60 W C 2.197 178.868 176.519 0.254 0.000 1.200 60 W CA 1.414 58.875 57.345 0.194 0.000 1.297 60 W CB -0.207 29.322 29.460 0.115 0.000 1.140 60 W HN 0.310 nan 8.180 nan 0.000 0.507 61 R N 0.428 120.980 120.500 0.086 0.000 2.091 61 R HA -0.196 4.142 4.340 -0.003 0.000 0.238 61 R C 2.101 178.376 176.300 -0.041 0.000 1.136 61 R CA 2.208 58.282 56.100 -0.043 0.000 0.959 61 R CB -0.576 29.761 30.300 0.062 0.000 0.856 61 R HN 0.283 nan 8.270 nan 0.000 0.437 62 E N -0.797 119.419 120.200 0.027 0.000 2.110 62 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 62 E C 1.890 178.505 176.600 0.024 0.000 0.988 62 E CA 1.192 57.611 56.400 0.030 0.000 0.804 62 E CB -0.142 29.589 29.700 0.052 0.000 0.745 62 E HN 0.365 nan 8.360 nan 0.000 0.458 63 H N -0.074 118.933 119.070 -0.104 0.000 2.326 63 H HA -0.165 4.389 4.556 -0.003 0.000 0.301 63 H C 1.768 176.887 175.328 -0.348 0.000 1.081 63 H CA 1.670 57.614 56.048 -0.173 0.000 1.334 63 H CB -0.500 29.227 29.762 -0.058 0.000 1.385 63 H HN 0.255 nan 8.280 nan 0.000 0.504 64 Y N 1.041 120.934 120.300 -0.678 0.000 2.114 64 Y HA -0.267 4.281 4.550 -0.004 0.000 0.282 64 Y C 1.975 177.636 175.900 -0.398 0.000 1.165 64 Y CA 2.114 59.842 58.100 -0.621 0.000 1.148 64 Y CB -0.091 38.024 38.460 -0.576 0.000 0.972 64 Y HN 0.283 nan 8.280 nan 0.000 0.504 65 D N -0.505 119.884 120.400 -0.019 0.000 2.097 65 D HA -0.155 4.483 4.640 -0.003 0.000 0.197 65 D C 2.252 178.480 176.300 -0.120 0.000 0.984 65 D CA 1.206 55.197 54.000 -0.014 0.000 0.826 65 D CB -0.415 40.398 40.800 0.022 0.000 0.973 65 D HN 0.280 nan 8.370 nan 0.000 0.460 66 R N 0.407 120.828 120.500 -0.132 0.000 2.081 66 R HA -0.047 4.291 4.340 -0.003 0.000 0.235 66 R C 1.752 177.924 176.300 -0.212 0.000 1.131 66 R CA 1.407 57.438 56.100 -0.115 0.000 0.960 66 R CB -0.115 30.162 30.300 -0.038 0.000 0.856 66 R HN 0.101 nan 8.270 nan 0.000 0.436 67 A N -0.286 122.269 122.820 -0.441 0.000 2.238 67 A HA 0.179 4.497 4.320 -0.003 0.000 0.208 67 A C 1.094 178.329 177.584 -0.581 0.000 1.177 67 A CA 0.697 52.353 52.037 -0.635 0.000 0.804 67 A CB -0.137 18.088 19.000 -1.292 0.000 0.823 67 A HN 0.542 nan 8.150 nan 0.000 0.482 68 G N -1.364 107.173 108.800 -0.437 0.000 2.323 68 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.292 68 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.292 68 G C 0.363 175.068 174.900 -0.325 0.000 1.040 68 G CA 0.539 45.469 45.100 -0.283 0.000 0.942 68 G HN 0.415 nan 8.290 nan 0.000 0.506 69 Y N -0.600 119.313 120.300 -0.645 0.000 2.574 69 Y HA 0.113 4.662 4.550 -0.003 0.000 0.294 69 Y C 2.841 178.201 175.900 -0.900 0.000 1.142 69 Y CA 0.690 58.263 58.100 -0.879 0.000 1.314 69 Y CB -0.619 37.146 38.460 -1.159 0.000 0.991 69 Y HN 0.545 nan 8.280 nan 0.000 0.555 70 A N 0.097 122.608 122.820 -0.515 0.000 2.070 70 A HA -0.175 4.144 4.320 -0.003 0.000 0.220 70 A C 2.287 179.660 177.584 -0.350 0.000 1.159 70 A CA 1.116 52.944 52.037 -0.348 0.000 0.656 70 A CB -0.410 18.407 19.000 -0.305 0.000 0.800 70 A HN 0.391 nan 8.150 nan 0.000 0.453 71 R N -1.198 119.155 120.500 -0.245 0.000 2.275 71 R HA 0.101 4.439 4.340 -0.003 0.000 0.199 71 R C 1.184 177.369 176.300 -0.192 0.000 0.989 71 R CA 0.974 56.972 56.100 -0.169 0.000 1.016 71 R CB 0.057 30.297 30.300 -0.100 0.000 0.918 71 R HN 0.440 nan 8.270 nan 0.000 0.473 72 V N -0.282 119.460 119.914 -0.286 0.000 2.996 72 V HA -0.034 4.084 4.120 -0.003 0.000 0.235 72 V C 0.419 176.202 176.094 -0.518 0.000 1.205 72 V CA -0.053 62.049 62.300 -0.330 0.000 1.225 72 V CB 0.093 31.740 31.823 -0.294 0.000 0.995 72 V HN 0.133 nan 8.190 nan 0.000 0.484 73 D N 3.054 122.966 120.400 -0.813 0.000 2.554 73 D HA -0.044 4.594 4.640 -0.003 0.000 0.251 73 D C -1.332 174.720 176.300 -0.413 0.000 1.213 73 D CA -1.115 52.346 54.000 -0.900 0.000 0.900 73 D CB 1.516 41.948 40.800 -0.612 0.000 1.135 73 D HN 0.193 nan 8.370 nan 0.000 0.522 74 P HA -0.129 nan 4.420 nan 0.000 0.223 74 P C 1.178 178.392 177.300 -0.143 0.000 1.151 74 P CA 1.058 64.020 63.100 -0.230 0.000 0.787 74 P CB -0.103 31.410 31.700 -0.312 0.000 0.788 75 T N -3.154 111.327 114.554 -0.122 0.000 2.951 75 T HA -0.030 4.318 4.350 -0.003 0.000 0.268 75 T C 1.886 176.597 174.700 0.019 0.000 1.073 75 T CA 0.717 62.809 62.100 -0.013 0.000 1.134 75 T CB -1.341 67.551 68.868 0.040 0.000 0.884 75 T HN -0.124 nan 8.240 nan 0.000 0.479 76 V N 2.910 122.785 119.914 -0.063 0.000 2.307 76 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 76 V C 3.227 179.294 176.094 -0.044 0.000 1.045 76 V CA 2.116 64.355 62.300 -0.102 0.000 1.024 76 V CB -1.095 30.550 31.823 -0.298 0.000 0.651 76 V HN 0.767 nan 8.190 nan 0.000 0.449 77 S N -0.551 115.117 115.700 -0.053 0.000 2.382 77 S HA -0.310 4.158 4.470 -0.003 0.000 0.228 77 S C 2.018 176.636 174.600 0.031 0.000 1.027 77 S CA 1.724 59.916 58.200 -0.014 0.000 0.991 77 S CB -0.870 62.308 63.200 -0.036 0.000 0.823 77 S HN 0.760 nan 8.310 nan 0.000 0.469 78 H N 0.967 120.015 119.070 -0.036 0.000 2.319 78 H HA -0.107 4.447 4.556 -0.003 0.000 0.299 78 H C 2.020 177.363 175.328 0.026 0.000 1.092 78 H CA 1.947 57.988 56.048 -0.012 0.000 1.302 78 H CB -0.612 29.135 29.762 -0.026 0.000 1.373 78 H HN 0.498 nan 8.280 nan 0.000 0.497 79 C N 0.760 120.081 119.300 0.036 0.000 2.413 79 C HA -0.152 4.306 4.460 -0.003 0.000 0.277 79 C C 3.072 178.123 174.990 0.102 0.000 1.265 79 C CA 1.836 60.870 59.018 0.027 0.000 1.752 79 C CB -1.297 26.457 27.740 0.024 0.000 1.998 79 C HN 0.835 nan 8.230 nan 0.000 0.489 80 T N -1.469 113.131 114.554 0.078 0.000 3.035 80 T HA -0.135 4.214 4.350 -0.003 0.000 0.268 80 T C 1.384 176.091 174.700 0.012 0.000 1.109 80 T CA 1.384 63.547 62.100 0.104 0.000 1.119 80 T CB -0.299 68.615 68.868 0.078 0.000 0.900 80 T HN 0.725 nan 8.240 nan 0.000 0.503 81 Q N -0.073 119.685 119.800 -0.071 0.000 2.378 81 Q HA 0.398 4.736 4.340 -0.003 0.000 0.229 81 Q C 0.671 176.561 176.000 -0.183 0.000 0.882 81 Q CA -0.057 55.672 55.803 -0.123 0.000 0.936 81 Q CB 0.812 29.483 28.738 -0.111 0.000 1.092 81 Q HN 0.426 nan 8.270 nan 0.000 0.535 82 S N -0.561 114.992 115.700 -0.245 0.000 2.588 82 S HA 0.328 4.797 4.470 -0.003 0.000 0.275 82 S C 0.169 174.731 174.600 -0.062 0.000 1.130 82 S CA -0.722 57.340 58.200 -0.230 0.000 0.855 82 S CB 1.898 64.827 63.200 -0.452 0.000 1.116 82 S HN 0.069 nan 8.310 nan 0.000 0.472 83 V N 1.653 121.570 119.914 0.005 0.000 3.647 83 V HA 0.508 4.626 4.120 -0.003 0.000 0.279 83 V C 0.206 176.342 176.094 0.070 0.000 1.314 83 V CA 0.162 62.525 62.300 0.106 0.000 1.125 83 V CB -0.862 31.035 31.823 0.123 0.000 0.907 83 V HN 0.571 nan 8.190 nan 0.000 0.434 84 L N 2.361 123.639 121.223 0.092 0.000 2.379 84 L HA 0.510 4.849 4.340 -0.003 0.000 0.269 84 L C -2.082 174.821 176.870 0.056 0.000 1.084 84 L CA -2.018 52.886 54.840 0.106 0.000 0.802 84 L CB 1.264 43.467 42.059 0.239 0.000 1.175 84 L HN 0.025 nan 8.230 nan 0.000 0.448 85 P HA 0.105 nan 4.420 nan 0.000 0.272 85 P C -0.892 176.228 177.300 -0.300 0.000 1.230 85 P CA -0.055 62.833 63.100 -0.354 0.000 0.788 85 P CB 1.413 32.712 31.700 -0.670 0.000 0.949 86 I N 1.944 122.261 120.570 -0.422 0.000 2.382 86 I HA 0.341 4.509 4.170 -0.003 0.000 0.286 86 I C -0.750 175.181 176.117 -0.309 0.000 1.002 86 I CA -1.231 59.810 61.300 -0.432 0.000 1.135 86 I CB 0.420 38.018 38.000 -0.669 0.000 1.288 86 I HN 0.055 nan 8.210 nan 0.000 0.448 87 F N 6.431 126.352 119.950 -0.049 0.000 2.399 87 F HA 0.198 4.724 4.527 -0.003 0.000 0.342 87 F C -0.153 175.740 175.800 0.156 0.000 1.106 87 F CA -0.125 57.877 58.000 0.005 0.000 1.196 87 F CB 0.518 39.521 39.000 0.004 0.000 1.163 87 F HN 0.434 nan 8.300 nan 0.000 0.547 88 W N 3.946 125.342 121.300 0.160 0.000 1.828 88 W HA 0.222 4.880 4.660 -0.003 0.000 0.470 88 W C 0.068 176.653 176.519 0.110 0.000 0.786 88 W CA -0.722 56.671 57.345 0.080 0.000 1.816 88 W CB -1.211 28.343 29.460 0.156 0.000 1.798 88 W HN 0.376 nan 8.180 nan 0.000 0.252 89 E N 1.361 121.693 120.200 0.219 0.000 2.227 89 E HA 0.204 4.552 4.350 -0.003 0.000 0.268 89 E C -1.490 175.180 176.600 0.116 0.000 0.990 89 E CA -1.908 54.603 56.400 0.185 0.000 0.856 89 E CB 1.485 31.270 29.700 0.142 0.000 1.159 89 E HN -0.116 nan 8.360 nan 0.000 0.401 90 P HA -0.203 nan 4.420 nan 0.000 0.217 90 P C 1.404 178.832 177.300 0.213 0.000 1.148 90 P CA 1.660 64.939 63.100 0.298 0.000 0.828 90 P CB 0.152 32.042 31.700 0.318 0.000 0.783 91 S N -0.035 115.730 115.700 0.108 0.000 2.442 91 S HA -0.175 4.294 4.470 -0.003 0.000 0.236 91 S C 1.864 176.435 174.600 -0.048 0.000 1.007 91 S CA 1.259 59.491 58.200 0.054 0.000 0.965 91 S CB -1.646 61.582 63.200 0.045 0.000 0.773 91 S HN 0.360 nan 8.310 nan 0.000 0.504 92 I N -2.387 118.061 120.570 -0.203 0.000 3.111 92 I HA 0.239 4.407 4.170 -0.003 0.000 0.272 92 I C -0.293 175.506 176.117 -0.530 0.000 1.268 92 I CA -0.162 60.904 61.300 -0.391 0.000 1.467 92 I CB -0.390 37.306 38.000 -0.507 0.000 1.087 92 I HN 0.091 nan 8.210 nan 0.000 0.467 93 Y N 2.238 122.450 120.300 -0.148 0.000 2.518 93 Y HA 0.405 4.953 4.550 -0.003 0.000 0.344 93 Y C 1.091 176.795 175.900 -0.326 0.000 0.982 93 Y CA -0.467 57.492 58.100 -0.235 0.000 1.234 93 Y CB 0.970 39.308 38.460 -0.203 0.000 1.114 93 Y HN 0.103 nan 8.280 nan 0.000 0.515 94 Q N 0.901 120.585 119.800 -0.195 0.000 2.462 94 Q HA 0.052 4.390 4.340 -0.003 0.000 0.224 94 Q C 0.768 176.685 176.000 -0.138 0.000 0.911 94 Q CA 0.463 56.192 55.803 -0.122 0.000 0.925 94 Q CB 0.584 29.290 28.738 -0.053 0.000 1.063 94 Q HN 0.721 nan 8.270 nan 0.000 0.572 95 T N -1.685 112.777 114.554 -0.154 0.000 2.874 95 T HA 0.270 4.618 4.350 -0.003 0.000 0.281 95 T C 0.851 175.529 174.700 -0.036 0.000 0.994 95 T CA -0.621 61.444 62.100 -0.059 0.000 1.015 95 T CB 1.524 70.368 68.868 -0.040 0.000 1.028 95 T HN 0.034 nan 8.240 nan 0.000 0.523 96 R N 0.582 121.140 120.500 0.097 0.000 2.091 96 R HA -0.081 4.257 4.340 -0.003 0.000 0.238 96 R C 2.518 178.897 176.300 0.131 0.000 1.136 96 R CA 1.703 57.911 56.100 0.181 0.000 0.959 96 R CB -0.257 30.119 30.300 0.127 0.000 0.856 96 R HN 0.690 nan 8.270 nan 0.000 0.437 97 K N 0.536 120.976 120.400 0.067 0.000 2.097 97 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 97 K C 2.158 178.789 176.600 0.052 0.000 1.050 97 K CA 1.280 57.603 56.287 0.061 0.000 0.938 97 K CB -0.058 32.461 32.500 0.032 0.000 0.718 97 K HN 0.285 nan 8.250 nan 0.000 0.442 98 Q N -0.154 119.648 119.800 0.003 0.000 2.167 98 Q HA -0.140 4.198 4.340 -0.003 0.000 0.202 98 Q C 1.778 177.846 176.000 0.113 0.000 0.970 98 Q CA 1.332 57.164 55.803 0.048 0.000 0.855 98 Q CB -0.103 28.625 28.738 -0.016 0.000 0.911 98 Q HN 0.546 nan 8.270 nan 0.000 0.438 99 H N -0.013 119.152 119.070 0.159 0.000 2.357 99 H HA -0.116 4.439 4.556 -0.003 0.000 0.301 99 H C 2.041 177.401 175.328 0.052 0.000 1.082 99 H CA 1.328 57.448 56.048 0.120 0.000 1.342 99 H CB 0.181 30.004 29.762 0.101 0.000 1.389 99 H HN 0.282 nan 8.280 nan 0.000 0.511 100 E N 0.498 120.799 120.200 0.168 0.000 2.077 100 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 100 E C 1.819 178.445 176.600 0.042 0.000 0.989 100 E CA 0.976 57.433 56.400 0.095 0.000 0.800 100 E CB -0.152 29.617 29.700 0.115 0.000 0.746 100 E HN 0.418 nan 8.360 nan 0.000 0.452 101 F N 0.737 120.597 119.950 -0.151 0.000 2.095 101 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 101 F C 1.956 177.660 175.800 -0.160 0.000 1.104 101 F CA 1.549 59.363 58.000 -0.310 0.000 1.232 101 F CB -0.521 38.249 39.000 -0.383 0.000 0.987 101 F HN 0.141 nan 8.300 nan 0.000 0.475 102 F N 1.914 121.587 119.950 -0.461 0.000 2.091 102 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 102 F C 2.396 177.867 175.800 -0.549 0.000 1.103 102 F CA 2.086 59.625 58.000 -0.768 0.000 1.228 102 F CB -0.982 37.424 39.000 -0.989 0.000 0.984 102 F HN 0.068 nan 8.300 nan 0.000 0.477 103 E N 0.361 120.366 120.200 -0.325 0.000 2.110 103 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 103 E C 2.122 178.533 176.600 -0.315 0.000 0.988 103 E CA 1.447 57.626 56.400 -0.368 0.000 0.804 103 E CB -0.463 29.104 29.700 -0.222 0.000 0.745 103 E HN 0.618 nan 8.360 nan 0.000 0.458 104 E N 0.719 120.773 120.200 -0.243 0.000 2.072 104 E HA -0.069 4.279 4.350 -0.003 0.000 0.190 104 E C 2.100 178.341 176.600 -0.598 0.000 0.982 104 E CA 0.807 57.108 56.400 -0.165 0.000 0.803 104 E CB -0.072 29.765 29.700 0.229 0.000 0.755 104 E HN 0.168 nan 8.360 nan 0.000 0.453 105 A N 1.319 123.590 122.820 -0.915 0.000 1.902 105 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 105 A C 2.388 179.459 177.584 -0.856 0.000 1.181 105 A CA 1.573 52.807 52.037 -1.340 0.000 0.623 105 A CB -0.441 17.912 19.000 -1.079 0.000 0.818 105 A HN 0.099 nan 8.150 nan 0.000 0.443 106 S N -0.135 115.224 115.700 -0.569 0.000 2.382 106 S HA -0.037 4.431 4.470 -0.003 0.000 0.228 106 S C 2.220 176.588 174.600 -0.387 0.000 1.027 106 S CA 1.096 59.034 58.200 -0.437 0.000 0.991 106 S CB -0.408 62.489 63.200 -0.506 0.000 0.823 106 S HN 0.795 nan 8.310 nan 0.000 0.469 107 A N 1.012 123.606 122.820 -0.378 0.000 2.015 107 A HA 0.236 4.555 4.320 -0.003 0.000 0.219 107 A C 2.005 179.428 177.584 -0.269 0.000 1.163 107 A CA 1.376 53.251 52.037 -0.269 0.000 0.646 107 A CB -0.557 18.323 19.000 -0.199 0.000 0.806 107 A HN 0.493 nan 8.150 nan 0.000 0.448 108 A N -1.774 120.794 122.820 -0.420 0.000 2.278 108 A HA 0.443 4.761 4.320 -0.003 0.000 0.212 108 A C 1.617 178.983 177.584 -0.364 0.000 1.213 108 A CA 1.015 52.807 52.037 -0.408 0.000 0.840 108 A CB -0.913 17.672 19.000 -0.691 0.000 0.866 108 A HN 1.797 nan 8.150 nan 0.000 0.489 109 G N -1.204 107.410 108.800 -0.311 0.000 2.157 109 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.248 109 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.248 109 G C 0.060 174.847 174.900 -0.188 0.000 0.979 109 G CA 0.244 45.220 45.100 -0.207 0.000 0.650 109 G HN 0.506 nan 8.290 nan 0.000 0.529 110 L N 1.123 122.167 121.223 -0.299 0.000 2.407 110 L HA 0.561 4.899 4.340 -0.003 0.000 0.261 110 L C 1.430 178.286 176.870 -0.024 0.000 1.108 110 L CA -0.275 54.475 54.840 -0.149 0.000 0.995 110 L CB 1.192 42.985 42.059 -0.443 0.000 1.349 110 L HN 0.119 nan 8.230 nan 0.000 0.423 111 V N 2.041 121.987 119.914 0.052 0.000 2.806 111 V HA 0.220 4.338 4.120 -0.003 0.000 0.239 111 V C 0.090 176.246 176.094 0.104 0.000 1.113 111 V CA 0.469 62.737 62.300 -0.053 0.000 1.137 111 V CB 0.355 31.903 31.823 -0.459 0.000 0.865 111 V HN 0.430 nan 8.190 nan 0.000 0.482 112 Y N 0.276 120.806 120.300 0.383 0.000 2.409 112 Y HA 0.815 5.363 4.550 -0.003 0.000 0.339 112 Y C 0.577 176.535 175.900 0.097 0.000 1.033 112 Y CA -0.025 58.254 58.100 0.298 0.000 1.094 112 Y CB 1.975 40.540 38.460 0.174 0.000 1.210 112 Y HN 0.408 nan 8.280 nan 0.000 0.456 113 G N 1.449 110.211 108.800 -0.062 0.000 2.344 113 G HA2 0.427 4.385 3.960 -0.003 0.000 0.282 113 G HA3 0.427 4.385 3.960 -0.003 0.000 0.282 113 G C -2.167 171.986 174.900 -1.245 0.000 1.281 113 G CA -0.604 43.975 45.100 -0.870 0.000 0.877 113 G HN 0.908 nan 8.290 nan 0.000 0.494 114 L N -3.207 117.130 121.223 -1.477 0.000 2.540 114 L HA 0.957 5.295 4.340 -0.003 0.000 0.256 114 L C -1.066 175.524 176.870 -0.467 0.000 1.001 114 L CA -0.941 53.320 54.840 -0.966 0.000 0.843 114 L CB 1.933 43.506 42.059 -0.811 0.000 1.436 114 L HN 0.614 nan 8.230 nan 0.000 0.410 115 T N 2.687 117.161 114.554 -0.134 0.000 2.812 115 T HA 0.569 4.917 4.350 -0.003 0.000 0.282 115 T C -0.408 174.203 174.700 -0.150 0.000 0.990 115 T CA -0.405 61.713 62.100 0.030 0.000 0.960 115 T CB 1.411 70.437 68.868 0.262 0.000 0.948 115 T HN 0.461 nan 8.240 nan 0.000 0.438 116 M N 4.677 124.168 119.600 -0.181 0.000 2.061 116 M HA 0.323 4.801 4.480 -0.003 0.000 0.346 116 M C -2.508 173.698 176.300 -0.155 0.000 1.112 116 M CA -2.543 52.612 55.300 -0.241 0.000 1.021 116 M CB 1.099 33.516 32.600 -0.305 0.000 1.530 116 M HN 0.168 nan 8.290 nan 0.000 0.437 117 P HA 0.210 nan 4.420 nan 0.000 0.269 117 P C -1.001 176.178 177.300 -0.202 0.000 1.209 117 P CA 0.018 63.039 63.100 -0.132 0.000 0.776 117 P CB 0.481 32.166 31.700 -0.024 0.000 0.876 118 L N 3.601 124.617 121.223 -0.345 0.000 2.356 118 L HA 0.462 4.800 4.340 -0.003 0.000 0.277 118 L C -0.186 176.396 176.870 -0.481 0.000 0.996 118 L CA -0.493 54.181 54.840 -0.276 0.000 0.822 118 L CB 1.376 43.315 42.059 -0.201 0.000 1.256 118 L HN 0.471 nan 8.230 nan 0.000 0.413 119 H N 1.512 120.581 119.070 -0.002 0.000 2.970 119 H HA 0.436 4.990 4.556 -0.003 0.000 0.315 119 H C 0.274 175.613 175.328 0.018 0.000 0.992 119 H CA -0.397 55.652 56.048 0.002 0.000 1.363 119 H CB 1.797 31.554 29.762 -0.009 0.000 1.532 119 H HN 0.748 nan 8.280 nan 0.000 0.514 120 G N 0.732 109.597 108.800 0.107 0.000 2.537 120 G HA2 0.383 4.341 3.960 -0.003 0.000 0.273 120 G HA3 0.383 4.341 3.960 -0.003 0.000 0.273 120 G C 0.948 175.890 174.900 0.070 0.000 1.189 120 G CA -0.141 45.013 45.100 0.090 0.000 0.881 120 G HN 0.709 nan 8.290 nan 0.000 0.535 121 A N 0.231 123.086 122.820 0.058 0.000 2.070 121 A HA -0.009 4.309 4.320 -0.003 0.000 0.220 121 A C 2.076 179.673 177.584 0.021 0.000 1.159 121 A CA 0.917 52.976 52.037 0.037 0.000 0.656 121 A CB -0.103 18.918 19.000 0.035 0.000 0.800 121 A HN 0.576 nan 8.150 nan 0.000 0.453 122 R N -1.596 118.915 120.500 0.018 0.000 2.552 122 R HA 0.317 4.655 4.340 -0.003 0.000 0.314 122 R C 0.993 177.270 176.300 -0.038 0.000 1.041 122 R CA 0.453 56.546 56.100 -0.013 0.000 1.076 122 R CB 0.148 30.436 30.300 -0.020 0.000 1.290 122 R HN 0.581 nan 8.270 nan 0.000 0.563 123 G N 1.138 109.932 108.800 -0.011 0.000 2.176 123 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.253 123 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.253 123 G C -0.241 174.645 174.900 -0.022 0.000 0.979 123 G CA -0.273 44.817 45.100 -0.016 0.000 0.641 123 G HN 0.363 nan 8.290 nan 0.000 0.530 124 E N -0.456 119.735 120.200 -0.015 0.000 2.413 124 E HA 0.502 4.850 4.350 -0.003 0.000 0.263 124 E C 0.183 176.790 176.600 0.011 0.000 1.015 124 E CA -0.053 56.346 56.400 -0.002 0.000 0.916 124 E CB 1.183 30.953 29.700 0.116 0.000 0.947 124 E HN 0.505 nan 8.360 nan 0.000 0.440 125 L N 2.006 123.218 121.223 -0.018 0.000 2.356 125 L HA 0.778 5.116 4.340 -0.003 0.000 0.277 125 L C -0.151 176.655 176.870 -0.107 0.000 0.996 125 L CA 0.066 54.858 54.840 -0.081 0.000 0.822 125 L CB 1.531 43.572 42.059 -0.029 0.000 1.256 125 L HN 0.525 nan 8.230 nan 0.000 0.413 126 G N 2.806 111.475 108.800 -0.219 0.000 2.682 126 G HA2 0.870 4.828 3.960 -0.003 0.000 0.303 126 G HA3 0.870 4.828 3.960 -0.003 0.000 0.303 126 G C -2.097 172.650 174.900 -0.255 0.000 1.341 126 G CA -0.263 44.696 45.100 -0.235 0.000 0.784 126 G HN 0.999 nan 8.290 nan 0.000 0.497 127 A N -0.915 121.734 122.820 -0.285 0.000 2.520 127 A HA 0.692 5.010 4.320 -0.003 0.000 0.298 127 A C -1.899 175.544 177.584 -0.235 0.000 1.051 127 A CA -0.518 51.400 52.037 -0.198 0.000 0.690 127 A CB 1.957 20.905 19.000 -0.087 0.000 1.281 127 A HN 1.622 nan 8.150 nan 0.000 0.402 128 L N 1.900 123.044 121.223 -0.131 0.000 2.294 128 L HA 0.687 5.026 4.340 -0.003 0.000 0.283 128 L C -0.455 176.394 176.870 -0.035 0.000 1.015 128 L CA 0.198 55.014 54.840 -0.039 0.000 0.831 128 L CB 1.313 43.399 42.059 0.044 0.000 1.217 128 L HN 0.519 nan 8.230 nan 0.000 0.420 129 S N 5.600 121.319 115.700 0.033 0.000 2.489 129 S HA 0.848 5.316 4.470 -0.003 0.000 0.291 129 S C -0.812 173.856 174.600 0.114 0.000 1.151 129 S CA -0.414 57.893 58.200 0.178 0.000 1.082 129 S CB 1.193 64.667 63.200 0.457 0.000 1.019 129 S HN 0.463 nan 8.310 nan 0.000 0.492 130 L N 1.877 123.058 121.223 -0.070 0.000 2.436 130 L HA 0.588 4.927 4.340 -0.003 0.000 0.268 130 L C -0.047 176.712 176.870 -0.184 0.000 0.974 130 L CA -0.294 54.428 54.840 -0.197 0.000 0.826 130 L CB 2.046 43.595 42.059 -0.849 0.000 1.291 130 L HN 0.555 nan 8.230 nan 0.000 0.406 131 S N 1.242 117.033 115.700 0.152 0.000 2.549 131 S HA 0.812 5.280 4.470 -0.003 0.000 0.297 131 S C -1.054 173.746 174.600 0.332 0.000 1.115 131 S CA -0.543 57.758 58.200 0.169 0.000 1.059 131 S CB 1.750 65.148 63.200 0.329 0.000 1.046 131 S HN 0.473 nan 8.310 nan 0.000 0.506 132 V N 3.972 124.050 119.914 0.273 0.000 2.540 132 V HA 0.545 4.663 4.120 -0.003 0.000 0.302 132 V C -0.770 175.416 176.094 0.154 0.000 1.035 132 V CA -0.642 61.749 62.300 0.151 0.000 0.873 132 V CB 1.737 33.588 31.823 0.046 0.000 0.992 132 V HN 1.012 nan 8.190 nan 0.000 0.428 133 E N 4.845 125.067 120.200 0.037 0.000 2.152 133 E HA 0.669 5.017 4.350 -0.003 0.000 0.285 133 E C -0.263 176.330 176.600 -0.011 0.000 1.043 133 E CA -0.012 56.425 56.400 0.063 0.000 0.839 133 E CB 1.548 31.256 29.700 0.015 0.000 1.069 133 E HN 0.932 nan 8.360 nan 0.000 0.399 134 A N 2.998 125.861 122.820 0.071 0.000 2.566 134 A HA 0.332 4.650 4.320 -0.003 0.000 0.292 134 A C 0.383 177.967 177.584 0.001 0.000 1.112 134 A CA -0.681 51.311 52.037 -0.075 0.000 0.707 134 A CB 1.179 20.009 19.000 -0.284 0.000 1.302 134 A HN 0.523 nan 8.150 nan 0.000 0.409 135 E N 0.394 120.563 120.200 -0.052 0.000 2.107 135 E HA -0.051 4.297 4.350 -0.003 0.000 0.191 135 E C -0.074 176.536 176.600 0.016 0.000 0.982 135 E CA 1.589 57.986 56.400 -0.005 0.000 0.809 135 E CB -0.153 29.533 29.700 -0.025 0.000 0.756 135 E HN 0.726 nan 8.360 nan 0.000 0.459 136 N N -1.783 116.864 118.700 -0.089 0.000 2.927 136 N HA 0.117 4.855 4.740 -0.003 0.000 0.248 136 N C 0.195 175.496 175.510 -0.349 0.000 1.443 136 N CA -0.655 52.353 53.050 -0.070 0.000 0.870 136 N CB 0.989 39.470 38.487 -0.010 0.000 1.444 136 N HN -0.240 nan 8.380 nan 0.000 0.519 137 R N -0.136 120.267 120.500 -0.161 0.000 2.105 137 R HA -0.097 4.241 4.340 -0.003 0.000 0.239 137 R C 1.593 177.802 176.300 -0.152 0.000 1.135 137 R CA 2.091 58.093 56.100 -0.163 0.000 0.967 137 R CB -0.660 29.753 30.300 0.189 0.000 0.861 137 R HN 0.693 nan 8.270 nan 0.000 0.442 138 A N 0.860 123.629 122.820 -0.085 0.000 1.883 138 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 138 A C 2.079 179.610 177.584 -0.089 0.000 1.186 138 A CA 1.709 53.707 52.037 -0.065 0.000 0.624 138 A CB -0.664 18.314 19.000 -0.036 0.000 0.822 138 A HN 0.564 nan 8.150 nan 0.000 0.444 139 E N -0.172 119.954 120.200 -0.124 0.000 2.072 139 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 139 E C 2.228 178.760 176.600 -0.113 0.000 0.985 139 E CA 0.997 57.331 56.400 -0.110 0.000 0.801 139 E CB -0.226 29.400 29.700 -0.123 0.000 0.750 139 E HN 0.520 nan 8.360 nan 0.000 0.452 140 A N 1.567 124.238 122.820 -0.249 0.000 1.877 140 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 140 A C 1.955 179.541 177.584 0.002 0.000 1.186 140 A CA 1.642 53.566 52.037 -0.188 0.000 0.620 140 A CB -0.583 18.117 19.000 -0.501 0.000 0.822 140 A HN 0.249 nan 8.150 nan 0.000 0.443 141 N N -0.561 118.111 118.700 -0.047 0.000 2.188 141 N HA -0.146 4.593 4.740 -0.003 0.000 0.184 141 N C 1.867 177.354 175.510 -0.039 0.000 1.018 141 N CA 1.438 54.464 53.050 -0.040 0.000 0.858 141 N CB -0.449 37.992 38.487 -0.078 0.000 0.989 141 N HN 0.706 nan 8.380 nan 0.000 0.426 142 R N 0.072 120.558 120.500 -0.022 0.000 2.081 142 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 142 R C 2.144 178.452 176.300 0.013 0.000 1.131 142 R CA 0.992 57.084 56.100 -0.013 0.000 0.960 142 R CB -0.539 29.756 30.300 -0.009 0.000 0.856 142 R HN 0.162 nan 8.270 nan 0.000 0.436 143 F N 1.119 121.017 119.950 -0.086 0.000 2.102 143 F HA -0.099 4.426 4.527 -0.003 0.000 0.298 143 F C 2.052 177.812 175.800 -0.067 0.000 1.105 143 F CA 1.741 59.681 58.000 -0.101 0.000 1.239 143 F CB -0.212 38.693 39.000 -0.158 0.000 0.991 143 F HN -0.025 nan 8.300 nan 0.000 0.474 144 M N 0.053 119.552 119.600 -0.170 0.000 2.159 144 M HA -0.190 4.288 4.480 -0.003 0.000 0.263 144 M C 2.181 178.428 176.300 -0.089 0.000 1.063 144 M CA 2.035 57.256 55.300 -0.133 0.000 1.110 144 M CB -0.578 32.164 32.600 0.238 0.000 1.374 144 M HN 0.241 nan 8.290 nan 0.000 0.411 145 E N 0.898 121.052 120.200 -0.076 0.000 2.097 145 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 145 E C 1.900 178.453 176.600 -0.078 0.000 1.000 145 E CA 2.355 58.722 56.400 -0.055 0.000 0.804 145 E CB -0.145 29.515 29.700 -0.067 0.000 0.740 145 E HN 0.497 nan 8.360 nan 0.000 0.454 146 S N -0.687 114.918 115.700 -0.160 0.000 2.428 146 S HA -0.103 4.365 4.470 -0.003 0.000 0.230 146 S C 1.834 176.330 174.600 -0.173 0.000 1.014 146 S CA 1.005 59.114 58.200 -0.152 0.000 0.957 146 S CB -0.109 63.004 63.200 -0.145 0.000 0.784 146 S HN 0.352 nan 8.310 nan 0.000 0.499 147 V N -2.124 117.625 119.914 -0.274 0.000 3.528 147 V HA 0.434 4.552 4.120 -0.003 0.000 0.294 147 V C 1.785 177.884 176.094 0.007 0.000 1.404 147 V CA 0.052 62.245 62.300 -0.179 0.000 1.065 147 V CB -0.338 31.271 31.823 -0.357 0.000 0.904 147 V HN 0.309 nan 8.190 nan 0.000 0.435 148 L N 1.833 123.089 121.223 0.055 0.000 2.043 148 L HA 0.028 4.366 4.340 -0.003 0.000 0.212 148 L C -0.070 176.957 176.870 0.261 0.000 1.075 148 L CA 2.721 57.681 54.840 0.201 0.000 0.752 148 L CB -1.458 40.768 42.059 0.277 0.000 0.891 148 L HN 0.285 nan 8.230 nan 0.000 0.432 149 P HA -0.096 nan 4.420 nan 0.000 0.217 149 P C 1.575 178.981 177.300 0.176 0.000 1.150 149 P CA 1.731 64.923 63.100 0.154 0.000 0.832 149 P CB -0.145 31.589 31.700 0.057 0.000 0.787 150 T N 0.026 114.664 114.554 0.141 0.000 2.708 150 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 150 T C 1.720 176.531 174.700 0.185 0.000 1.037 150 T CA 0.811 62.998 62.100 0.146 0.000 1.146 150 T CB -0.942 67.992 68.868 0.111 0.000 0.865 150 T HN 0.053 nan 8.240 nan 0.000 0.435 151 L N -0.317 121.018 121.223 0.188 0.000 2.083 151 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 151 L C 2.447 179.409 176.870 0.153 0.000 1.083 151 L CA 1.484 56.412 54.840 0.147 0.000 0.752 151 L CB -0.331 41.790 42.059 0.103 0.000 0.899 151 L HN 0.478 nan 8.230 nan 0.000 0.433 152 W N 0.521 121.844 121.300 0.038 0.000 2.363 152 W HA -0.225 4.433 4.660 -0.003 0.000 0.296 152 W C 2.425 178.951 176.519 0.012 0.000 1.212 152 W CA 1.338 58.696 57.345 0.021 0.000 1.260 152 W CB -0.248 29.225 29.460 0.021 0.000 1.131 152 W HN 0.225 nan 8.180 nan 0.000 0.530 153 M N -0.590 119.190 119.600 0.299 0.000 2.123 153 M HA -0.212 4.266 4.480 -0.003 0.000 0.263 153 M C 2.174 178.607 176.300 0.220 0.000 1.069 153 M CA 1.176 56.587 55.300 0.186 0.000 1.133 153 M CB -1.231 31.510 32.600 0.235 0.000 1.356 153 M HN -0.124 nan 8.290 nan 0.000 0.415 154 L N 1.982 123.369 121.223 0.273 0.000 2.013 154 L HA -0.241 4.097 4.340 -0.003 0.000 0.212 154 L C 2.339 179.333 176.870 0.206 0.000 1.073 154 L CA 2.250 57.254 54.840 0.274 0.000 0.753 154 L CB -0.761 41.396 42.059 0.163 0.000 0.890 154 L HN 0.290 nan 8.230 nan 0.000 0.432 155 K N -1.361 119.108 120.400 0.115 0.000 2.103 155 K HA -0.160 4.159 4.320 -0.003 0.000 0.207 155 K C 1.689 178.360 176.600 0.118 0.000 1.048 155 K CA 1.892 58.234 56.287 0.090 0.000 0.930 155 K CB -0.837 31.640 32.500 -0.039 0.000 0.716 155 K HN 0.328 nan 8.250 nan 0.000 0.444 156 D N -0.001 120.427 120.400 0.047 0.000 2.123 156 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 156 D C 1.839 178.118 176.300 -0.034 0.000 0.976 156 D CA 1.069 55.054 54.000 -0.025 0.000 0.831 156 D CB -0.291 40.432 40.800 -0.129 0.000 0.974 156 D HN 0.315 nan 8.370 nan 0.000 0.469 157 Y N 1.429 121.747 120.300 0.029 0.000 2.145 157 Y HA -0.188 4.360 4.550 -0.003 0.000 0.286 157 Y C 2.567 178.612 175.900 0.241 0.000 1.145 157 Y CA 1.118 59.228 58.100 0.016 0.000 1.148 157 Y CB -0.282 38.172 38.460 -0.010 0.000 0.981 157 Y HN -0.075 nan 8.280 nan 0.000 0.507 158 A N -0.048 123.001 122.820 0.382 0.000 1.902 158 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 158 A C 2.138 180.033 177.584 0.518 0.000 1.181 158 A CA 1.729 53.994 52.037 0.380 0.000 0.623 158 A CB -1.042 18.133 19.000 0.291 0.000 0.818 158 A HN 0.448 nan 8.150 nan 0.000 0.443 159 L N -0.501 121.013 121.223 0.485 0.000 2.017 159 L HA -0.188 4.151 4.340 -0.003 0.000 0.208 159 L C 2.426 179.483 176.870 0.311 0.000 1.073 159 L CA 2.838 57.940 54.840 0.437 0.000 0.745 159 L CB -0.943 41.262 42.059 0.243 0.000 0.894 159 L HN 0.449 nan 8.230 nan 0.000 0.432 160 Q N -0.765 119.190 119.800 0.259 0.000 2.050 160 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 160 Q C 2.548 178.708 176.000 0.265 0.000 0.980 160 Q CA 2.268 58.209 55.803 0.231 0.000 0.840 160 Q CB -0.604 28.257 28.738 0.204 0.000 0.898 160 Q HN 0.602 nan 8.270 nan 0.000 0.424 161 S N -1.106 114.830 115.700 0.394 0.000 2.355 161 S HA -0.066 4.402 4.470 -0.003 0.000 0.222 161 S C 1.864 176.468 174.600 0.006 0.000 1.031 161 S CA 1.278 59.683 58.200 0.342 0.000 0.993 161 S CB -0.862 62.711 63.200 0.622 0.000 0.859 161 S HN 0.644 nan 8.310 nan 0.000 0.453 162 G N 0.886 109.668 108.800 -0.029 0.000 2.440 162 G HA2 -0.113 3.846 3.960 -0.003 0.000 0.218 162 G HA3 -0.113 3.846 3.960 -0.003 0.000 0.218 162 G C 1.647 176.226 174.900 -0.535 0.000 1.154 162 G CA 1.041 45.732 45.100 -0.681 0.000 0.767 162 G HN 0.670 nan 8.290 nan 0.000 0.552 163 A N 0.763 123.493 122.820 -0.149 0.000 1.940 163 A HA 0.132 4.451 4.320 -0.003 0.000 0.219 163 A C 2.676 180.154 177.584 -0.178 0.000 1.176 163 A CA 2.130 54.108 52.037 -0.099 0.000 0.631 163 A CB -0.932 18.144 19.000 0.126 0.000 0.814 163 A HN 0.541 nan 8.150 nan 0.000 0.446 164 G N -0.580 108.123 108.800 -0.162 0.000 2.421 164 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.217 164 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.217 164 G C 1.460 176.196 174.900 -0.274 0.000 1.143 164 G CA 1.085 46.099 45.100 -0.144 0.000 0.784 164 G HN 0.492 nan 8.290 nan 0.000 0.541 165 L N 1.121 122.058 121.223 -0.476 0.000 2.044 165 L HA 0.333 4.672 4.340 -0.003 0.000 0.205 165 L C 2.934 179.390 176.870 -0.690 0.000 1.075 165 L CA 2.106 56.608 54.840 -0.564 0.000 0.747 165 L CB -0.608 40.972 42.059 -0.798 0.000 0.903 165 L HN 0.175 nan 8.230 nan 0.000 0.435 166 A N -1.515 120.616 122.820 -1.148 0.000 1.929 166 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 166 A C 1.841 178.824 177.584 -1.002 0.000 1.176 166 A CA 1.921 53.027 52.037 -1.551 0.000 0.628 166 A CB -0.616 16.894 19.000 -2.482 0.000 0.816 166 A HN 0.547 nan 8.150 nan 0.000 0.444 167 F N -1.868 117.901 119.950 -0.302 0.000 2.784 167 F HA 0.280 4.805 4.527 -0.003 0.000 0.316 167 F C 1.114 176.839 175.800 -0.125 0.000 1.026 167 F CA -0.515 57.380 58.000 -0.175 0.000 1.188 167 F CB 0.314 39.229 39.000 -0.143 0.000 0.999 167 F HN 0.017 nan 8.300 nan 0.000 0.605 168 E N 0.000 120.207 120.200 0.011 0.000 2.725 168 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 168 E CA 0.000 56.400 56.400 0.000 0.000 0.976 168 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440